List of data items in ./cifdic.m95

data_cifdic.m95.

_dictionary.title	cifdic.m95

_dictionary.version	0.7.28

_dictionary.datablock_id	cifdic.m95

loop_

	_sub_category.id
	_sub_category.description

		'cartesian_coordinate'
		;              
		The collection of x, y, and z components of a position specified
		               with references to a Cartesian (orthogonal Angstrom) coordinate
		               system.
		;

		'cartesian_coordinate_esd'
		;              
		The collection of estimated standard deviations of the x, y, and
		               z components of a position specified with references to a
		               Cartesian (orthogonal Angstrom) coordinate system.
		;

		'fractional_coordinate'
		;              
		The collection of x, y, and z components of a position specified
		               with references to unit cell directions.
		;

		'fractional_coordinate_esd'
		;              
		The collection of estimated standard deviations of the x, y, and
		               z components of a position specified with references to unit cell
		               directions.
		;

		'matrix'
		;              
		The collection of elements of a matrix.
		;

		'miller_index'
		;              
		The collection of h, k, and l components of a the Miller index of
		               a reflection.
		;

		'cell_length'
		;              
		The collection of a, b, and c axis lengths of a unit cell.
		;

		'cell_length_esd'
		;              
		The collection of estimated standard deviations of the a, b, and
		               c axis lengths of a unit cell.
		;

		'cell_angle'
		;              
		The collection of alpha, beta, and gamma angles of a unit cell.
		;

		'cell_angle_esd'
		;              
		The collection of estimated standard deviations of the alpha,
		               beta, and gamma angles of a unit cell.
		;

		'mm_atom_site_label'
		;              
		The collection of alt id, asym id, atom id, res id and seq id
		               components of the label for a macromolecular atom site.
		;

		'vector'
		;              
		The collection of elements of a vector.
		;


loop_

	_category_group_list.id
	_category_group_list.parent_id
	_category_group_list.description

		'inclusive_group'
		.
		;             
		Categories that belong to the macromolecular dictionary.
		;

		'atom_group'
		'inclusive_group'
		;             
		Categories that describe the properties of atoms.
		;

		'audit_group'
		'inclusive_group'
		;             
		Categories that describe dictionary maintenance and
		              identification.
		;

		'cell_group'
		'inclusive_group'
		;             
		Categories that describe the unit cell.
		;

		'chemical_group'
		'inclusive_group'
		;             
		Categories that describe chemical properties and nomenclature.
		;

		'chem_comp_group'
		'inclusive_group'
		;             
		Categories that describe components of chemical structure.
		;

		'chem_link_group'
		'inclusive_group'
		;             
		Categories that describe linkages between components of
		              chemical structure.
		;

		'citation_group'
		'inclusive_group'
		;             
		Categories that provide bibliographic references
		;

		'computing_group'
		'inclusive_group'
		;             
		Categories that describe the computational details of the
		              experiment.
		;

		'compliance_group'
		'inclusive_group'
		;             
		Categories that are included in this dictionary specifically to
		              comply with previous dictionaries.
		;

		'database_group'
		'inclusive_group'
		;             
		Categories that hold references to other databases with related
		              information.
		;

		'diffrn_group'
		'inclusive_group'
		;             
		Categories that describe details of the diffraction experiment.
		;

		'entity_group'
		'inclusive_group'
		;             
		Categories that describe chemical entities
		;

		'entry_group'
		'inclusive_group'
		;             
		Categories that pertain to the entire data block
		;

		'exptl_group'
		'inclusive_group'
		;             
		Categories which hold details of the experimental conditions.
		;

		'geom_group'
		'inclusive_group'
		;             
		Categories which hold internal coordinates.
		;

		'iucr_group'
		'inclusive_group'
		;             
		Categories which are used for internal processing and
		              manuscript submission by the International Union of
		              Crystallography staff.
		;

		'pdb_group'
		'inclusive_group'
		;             
		Categories which pertain to the file format or data processing
		              codes used by the Brookhaven Protein Data Bank.
		;

		'phasing_group'
		'inclusive_group'
		;             
		Categories that describe phasing.
		;

		'refine_group'
		'inclusive_group'
		;             
		Categories that describe refinement.
		;

		'refln_group'
		'inclusive_group'
		;             
		Categories that describe the details of reflection measurements.
		;

		'struct_group'
		'inclusive_group'
		;             
		Categories that contain details about the crystallographic
		              structure.
		;

		'symmetry_group'
		'inclusive_group'
		;             
		Categories that describe symmetry information.
		;


save_ATOM_SITE

save__atom_site.aniso_B[1][1]

save__atom_site.aniso_B[1][1]_esd

save__atom_site.aniso_B[1][2]

save__atom_site.aniso_B[1][2]_esd

save__atom_site.aniso_B[1][3]

save__atom_site.aniso_B[1][3]_esd

save__atom_site.aniso_B[2][2]

save__atom_site.aniso_B[2][2]_esd

save__atom_site.aniso_B[2][3]

save__atom_site.aniso_B[2][3]_esd

save__atom_site.aniso_B[3][3]

save__atom_site.aniso_B[3][3]_esd

save__atom_site.aniso_ratio

save__atom_site.aniso_U[1][1]

save__atom_site.aniso_U[1][1]_esd

save__atom_site.aniso_U[1][2]

save__atom_site.aniso_U[1][2]_esd

save__atom_site.aniso_U[1][3]

save__atom_site.aniso_U[1][3]_esd

save__atom_site.aniso_U[2][2]

save__atom_site.aniso_U[2][2]_esd

save__atom_site.aniso_U[2][3]

save__atom_site.aniso_U[2][3]_esd

save__atom_site.aniso_U[3][3]

save__atom_site.aniso_U[3][3]_esd

save__atom_site.attached_hydrogens

save__atom_site.B_iso_or_equiv

save__atom_site.B_iso_or_equiv_esd

save__atom_site.calc_attached_atom

save__atom_site.calc_flag

save__atom_site.cartn_x

save__atom_site.cartn_x_esd

save__atom_site.cartn_y

save__atom_site.cartn_y_esd

save__atom_site.cartn_z

save__atom_site.cartn_z_esd

save__atom_site.chemical_conn_number

save__atom_site.constraints

save__atom_site.details

save__atom_site.disorder_group

save__atom_site.entity_id

save__atom_site.entity_seq_num

save__atom_site.footnote_id

save__atom_site.fract_x

save__atom_site.fract_x_esd

save__atom_site.fract_y

save__atom_site.fract_y_esd

save__atom_site.fract_z

save__atom_site.fract_z_esd

save__atom_site.group_PDB

save__atom_site.id

save__atom_site.label_alt_id

save__atom_site.label_asym_id

save__atom_site.label_atom_id

save__atom_site.label_comp_id

save__atom_site.label_seq_id

save__atom_site.occupancy

save__atom_site.occupancy_esd

save__atom_site.refinement_flags

save__atom_site.restraints

save__atom_site.symmetry_multiplicity

save__atom_site.thermal_displace_type

save__atom_site.type_symbol

save__atom_site.U_iso_or_equiv

save__atom_site.U_iso_or_equiv_esd

save__atom_site.Wyckoff_symbol

save_ATOM_SITE_ANISOTROP

save__atom_site_anisotrop.B[1][1]

save__atom_site_anisotrop.B[1][1]_esd

save__atom_site_anisotrop.B[1][2]

save__atom_site_anisotrop.B[1][2]_esd

save__atom_site_anisotrop.B[1][3]

save__atom_site_anisotrop.B[1][3]_esd

save__atom_site_anisotrop.B[2][2]

save__atom_site_anisotrop.B[2][2]_esd

save__atom_site_anisotrop.B[2][3]

save__atom_site_anisotrop.B[2][3]_esd

save__atom_site_anisotrop.B[3][3]

save__atom_site_anisotrop.B[3][3]_esd

save__atom_site_anisotrop.ratio

save__atom_site_anisotrop.id

save__atom_site_anisotrop.type_symbol

save__atom_site_anisotrop.U[1][1]

save__atom_site_anisotrop.U[1][1]_esd

save__atom_site_anisotrop.U[1][2]

save__atom_site_anisotrop.U[1][2]_esd

save__atom_site_anisotrop.U[1][3]

save__atom_site_anisotrop.U[1][3]_esd

save__atom_site_anisotrop.U[2][2]

save__atom_site_anisotrop.U[2][2]_esd

save__atom_site_anisotrop.U[2][3]

save__atom_site_anisotrop.U[2][3]_esd

save__atom_site_anisotrop.U[3][3]

save__atom_site_anisotrop.U[3][3]_esd

save_ATOM_SITES

save__atom_sites.entry_id

save__atom_sites.cartn_transf_matrix[1][1]

save__atom_sites.cartn_transf_matrix[1][2]

save__atom_sites.cartn_transf_matrix[1][3]

save__atom_sites.cartn_transf_matrix[2][1]

save__atom_sites.cartn_transf_matrix[2][2]

save__atom_sites.cartn_transf_matrix[2][3]

save__atom_sites.cartn_transf_matrix[3][1]

save__atom_sites.cartn_transf_matrix[3][2]

save__atom_sites.cartn_transf_matrix[3][3]

save__atom_sites.cartn_transf_vector[1]

save__atom_sites.cartn_transf_vector[2]

save__atom_sites.cartn_transf_vector[3]

save__atom_sites.cartn_transform_axes

save__atom_sites.frac_transf_matrix[1][1]

save__atom_sites.frac_transf_matrix[1][2]

save__atom_sites.frac_transf_matrix[1][3]

save__atom_sites.frac_transf_matrix[2][1]

save__atom_sites.frac_transf_matrix[2][2]

save__atom_sites.frac_transf_matrix[2][3]

save__atom_sites.frac_transf_matrix[3][1]

save__atom_sites.frac_transf_matrix[3][2]

save__atom_sites.frac_transf_matrix[3][3]

save__atom_sites.frac_transf_vector[1]

save__atom_sites.frac_transf_vector[2]

save__atom_sites.frac_transf_vector[3]

save__atom_sites.solution_primary

save__atom_sites.solution_secondary

save__atom_sites.solution_hydrogens

save_ATOM_SITES_ALT

save__atom_sites_alt.details

save__atom_sites_alt.id

save_ATOM_SITES_ALT_ENS

save__atom_sites_alt_ens.details

save__atom_sites_alt_ens.id

save_ATOM_SITES_ALT_GEN

save__atom_sites_alt_gen.alt_id

save__atom_sites_alt_gen.ens_id

save_ATOM_SITES_FOOTNOTE

save__atom_sites_footnote.id

save__atom_sites_footnote.text

save_ATOM_TYPE

save__atom_type.analytical_mass_percent

save__atom_type.description

save__atom_type.number_in_cell

save__atom_type.oxidation_number

save__atom_type.radius_bond

save__atom_type.radius_contact

save__atom_type.scat_Cromer_Mann_a1

save__atom_type.scat_Cromer_Mann_a2

save__atom_type.scat_Cromer_Mann_a3

save__atom_type.scat_Cromer_Mann_a4

save__atom_type.scat_Cromer_Mann_b1

save__atom_type.scat_Cromer_Mann_b2

save__atom_type.scat_Cromer_Mann_b3

save__atom_type.scat_Cromer_Mann_b4

save__atom_type.scat_Cromer_Mann_c

save__atom_type.scat_dispersion_imag

save__atom_type.scat_dispersion_real

save__atom_type.scat_source

save__atom_type.scat_versus_stol_list

save__atom_type.symbol

save_AUDIT

save__audit.creation_date

save__audit.creation_method

save__audit.revision_id

save__audit.update_record

save_AUDIT_AUTHOR

save__audit_author.address

save__audit_author.name

save_AUDIT_CONTACT_AUTHOR

save__audit_contact_author.address

save__audit_contact_author.email

save__audit_contact_author.fax

save__audit_contact_author.name

save__audit_contact_author.phone

save_CELL

save__cell.angle_alpha

save__cell.angle_alpha_esd

save__cell.angle_beta

save__cell.angle_beta_esd

save__cell.angle_gamma

save__cell.angle_gamma_esd

save__cell.entry_id

save__cell.details

save__cell.formula_units_Z

save__cell.length_a

save__cell.length_a_esd

save__cell.length_b

save__cell.length_b_esd

save__cell.length_c

save__cell.length_c_esd

save__cell.volume

save__cell.volume_esd

save_CELL_MEASUREMENT

save__cell_measurement.entry_id

save__cell_measurement.pressure

save__cell_measurement.pressure_esd

save__cell_measurement.radiation

save__cell_measurement.reflns_used

save__cell_measurement.temp

save__cell_measurement.temp_esd

save__cell_measurement.theta_max

save__cell_measurement.theta_min

save__cell_measurement.wavelength

save_CELL_MEASUREMENT_REFLN

save__cell_measurement_refln.index_h

save__cell_measurement_refln.index_k

save__cell_measurement_refln.index_l

save__cell_measurement_refln.theta

save_CHEM_COMP

save__chem_comp.formula

save__chem_comp.formula_weight

save__chem_comp.id

save__chem_comp.model_details

save__chem_comp.model_erf

save__chem_comp.model_source

save__chem_comp.mon_nstd_class

save__chem_comp.mon_nstd_details

save__chem_comp.mon_nstd_flag

save__chem_comp.mon_nstd_parent

save__chem_comp.name

save__chem_comp.number_atoms_all

save__chem_comp.number_atoms_nh

save__chem_comp.one_letter_code

save__chem_comp.three_letter_code

save__chem_comp.type

save_CHEM_COMP_ANGLE

save__chem_comp_angle.atom_id_1

save__chem_comp_angle.atom_id_2

save__chem_comp_angle.atom_id_3

save__chem_comp_angle.comp_id

save__chem_comp_angle.value_angle

save__chem_comp_angle.value_angle_esd

save__chem_comp_angle.value_dist

save__chem_comp_angle.value_dist_esd

save_CHEM_COMP_ATOM

save__chem_comp_atom.alt_atom_id

save__chem_comp_atom.atom_id

save__chem_comp_atom.charge

save__chem_comp_atom.model_cartn_x

save__chem_comp_atom.model_cartn_x_esd

save__chem_comp_atom.model_cartn_y

save__chem_comp_atom.model_cartn_y_esd

save__chem_comp_atom.model_cartn_z

save__chem_comp_atom.model_cartn_z_esd

save__chem_comp_atom.comp_id

save__chem_comp_atom.substruct_code

save__chem_comp_atom.type_symbol

save_CHEM_COMP_BOND

save__chem_comp_bond.atom_id_1

save__chem_comp_bond.atom_id_2

save__chem_comp_bond.comp_id

save__chem_comp_bond.value_order

save__chem_comp_bond.value_dist

save__chem_comp_bond.value_dist_esd

save_CHEM_COMP_CHIR

save__chem_comp_chir.atom_id

save__chem_comp_chir.atom_config

save__chem_comp_chir.id

save__chem_comp_chir.comp_id

save__chem_comp_chir.number_atoms_all

save__chem_comp_chir.number_atoms_nh

save__chem_comp_chir.volume_flag

save__chem_comp_chir.volume_three

save__chem_comp_chir.volume_three_esd

save_CHEM_COMP_CHIR_ATOM

save__chem_comp_chir_atom.atom_id

save__chem_comp_chir_atom.chir_id

save__chem_comp_chir_atom.dev

save_CHEM_COMP_PLANE

save__chem_comp_plane.id

save__chem_comp_plane.comp_id

save__chem_comp_plane.number_atoms_all

save__chem_comp_plane.number_atoms_nh

save_CHEM_COMP_PLANE_ATOM

save__chem_comp_plane_atom.atom_id

save__chem_comp_plane_atom.plane_id

save_CHEM_COMP_TOR

save__chem_comp_tor.atom_id_1

save__chem_comp_tor.atom_id_2

save__chem_comp_tor.atom_id_3

save__chem_comp_tor.atom_id_4

save__chem_comp_tor.id

save__chem_comp_tor.comp_id

save_CHEM_COMP_TOR_VALUE

save__chem_comp_tor_value.tor_id

save__chem_comp_tor_value.angle

save__chem_comp_tor_value.angle_esd

save__chem_comp_tor_value.dist

save__chem_comp_tor_value.dist_esd

save_CHEM_LINK

save__chem_link.id

save__chem_link.details

save__chem_link.type_comp_1

save__chem_link.type_comp_2

save_CHEM_LINK_ANGLE

save__chem_link_angle.atom_1_comp_id

save__chem_link_angle.atom_2_comp_id

save__chem_link_angle.atom_3_comp_id

save__chem_link_angle.atom_id_1

save__chem_link_angle.atom_id_2

save__chem_link_angle.atom_id_3

save__chem_link_angle.link_id

save__chem_link_angle.value_angle

save__chem_link_angle.value_angle_esd

save__chem_link_angle.value_dist

save__chem_link_angle.value_dist_esd

save_CHEM_LINK_BOND

save__chem_link_bond.atom_1_comp_id

save__chem_link_bond.atom_2_comp_id

save__chem_link_bond.atom_id_1

save__chem_link_bond.atom_id_2

save__chem_link_bond.link_id

save__chem_link_bond.value_order

save__chem_link_bond.value_dist

save__chem_link_bond.value_dist_esd

save_CHEM_LINK_CHIR

save__chem_link_chir.atom_comp_id

save__chem_link_chir.atom_id

save__chem_link_chir.atom_config

save__chem_link_chir.id

save__chem_link_chir.link_id

save__chem_link_chir.number_atoms_all

save__chem_link_chir.number_atoms_nh

save__chem_link_chir.volume_flag

save__chem_link_chir.volume_three

save__chem_link_chir.volume_three_esd

save_CHEM_LINK_CHIR_ATOM

save__chem_link_chir_atom.atom_comp_id

save__chem_link_chir_atom.atom_id

save__chem_link_chir_atom.chir_id

save__chem_link_chir_atom.dev

save_CHEM_LINK_PLANE

save__chem_link_plane.id

save__chem_link_plane.link_id

save__chem_link_plane.number_atoms_all

save__chem_link_plane.number_atoms_nh

save_CHEM_LINK_PLANE_ATOM

save__chem_link_plane_atom.atom_comp_id

save__chem_link_plane_atom.atom_id

save__chem_link_plane_atom.plane_id

save_CHEM_LINK_TOR

save__chem_link_tor.atom_1_comp_id

save__chem_link_tor.atom_2_comp_id

save__chem_link_tor.atom_3_comp_id

save__chem_link_tor.atom_4_comp_id

save__chem_link_tor.atom_id_1

save__chem_link_tor.atom_id_2

save__chem_link_tor.atom_id_3

save__chem_link_tor.atom_id_4

save__chem_link_tor.id

save__chem_link_tor.link_id

save_CHEM_LINK_TOR_VALUE

save__chem_link_tor_value.tor_id

save__chem_link_tor_value.angle

save__chem_link_tor_value.angle_esd

save__chem_link_tor_value.dist

save__chem_link_tor_value.dist_esd

save_CHEMICAL

save__chemical.entry_id

save__chemical.compound_source

save__chemical.melting_point

save__chemical.name_common

save__chemical.name_mineral

save__chemical.name_structure_type

save__chemical.name_systematic

save_CHEMICAL_CONN_ATOM

save__chemical_conn_atom.charge

save__chemical_conn_atom.display_x

save__chemical_conn_atom.display_y

save__chemical_conn_atom.NCA

save__chemical_conn_atom.NH

save__chemical_conn_atom.number

save__chemical_conn_atom.type_symbol

save_CHEMICAL_CONN_BOND

save__chemical_conn_bond.atom_1

save__chemical_conn_bond.atom_2

save__chemical_conn_bond.type

save_CHEMICAL_FORMULA

save__chemical_formula.analytical

save__chemical_formula.entry_id

save__chemical_formula.moiety

save__chemical_formula.structural

save__chemical_formula.sum

save__chemical_formula.weight

save__chemical_formula.weight_meas

save_CITATION

save__citation.abstract

save__citation.book_coden_ISBN

save__citation.book_publisher

save__citation.book_title

save__citation.coordinate_linkage

save__citation.country

save__citation.details

save__citation.id

save__citation.journal_abbrev

save__citation.journal_coden_ASTM

save__citation.journal_coden_ISSN

save__citation.journal_coden_PDB

save__citation.journal_full

save__citation.journal_issue

save__citation.journal_volume

save__citation.language

save__citation.Medline_AN

save__citation.page_first

save__citation.page_last

save__citation.title

save__citation.year

save_CITATION_AUTHOR

save__citation_author.citation_id

save__citation_author.name

save__citation_author.ordinal

save_CITATION_EDITOR

save__citation_editor.citation_id

save__citation_editor.name

save_COMP_PROG

save__comp_prog.citation_id

save__comp_prog.name

save__comp_prog.task

save__comp_prog.version

save_COMPUTING

save__computing.entry_id

save__computing.cell_refinement

save__computing.data_collection

save__computing.data_reduction

save__computing.molecular_graphics

save__computing.publication_material

save__computing.structure_refinement

save__computing.structure_solution

save_DATABASE

save__database.entry_id

save__database.code_CAS

save__database.code_CSD

save__database.code_ICSD

save__database.code_MDF

save__database.code_NBS

save__database.code_PDF

save__database.journal_ASTM

save__database.journal_CSD

save_DATABASE_2

save__database_2.database_id

save__database_2.database_code

save_DATABASE_PDB_MATRIX

save__database_pdb_matrix.entry_id

save__database_pdb_matrix.origx[1][1]

save__database_pdb_matrix.origx[1][2]

save__database_pdb_matrix.origx[1][3]

save__database_pdb_matrix.origx[2][1]

save__database_pdb_matrix.origx[2][2]

save__database_pdb_matrix.origx[2][3]

save__database_pdb_matrix.origx[3][1]

save__database_pdb_matrix.origx[3][2]

save__database_pdb_matrix.origx[3][3]

save__database_pdb_matrix.origx_vector[1]

save__database_pdb_matrix.origx_vector[2]

save__database_pdb_matrix.origx_vector[3]

save__database_pdb_matrix.scale[1][1]

save__database_pdb_matrix.scale[1][2]

save__database_pdb_matrix.scale[1][3]

save__database_pdb_matrix.scale[2][1]

save__database_pdb_matrix.scale[2][2]

save__database_pdb_matrix.scale[2][3]

save__database_pdb_matrix.scale[3][1]

save__database_pdb_matrix.scale[3][2]

save__database_pdb_matrix.scale[3][3]

save__database_pdb_matrix.scale_vector[1]

save__database_pdb_matrix.scale_vector[2]

save__database_pdb_matrix.scale_vector[3]

save_DATABASE_PDB_REMARK

save__database_PDB_remark.id

save__database_PDB_remark.text

save_DATABASE_PDB_REV

save__database_PDB_rev.author_name

save__database_PDB_rev.date

save__database_PDB_rev.date_original

save__database_PDB_rev.mod_type

save__database_PDB_rev.num

save__database_PDB_rev.replaced_by

save__database_PDB_rev.replaces

save__database_PDB_rev.status

save_DATABASE_PDB_REV_RECORD

save__database_PDB_rev_record.details

save__database_PDB_rev_record.rev_num

save__database_PDB_rev_record.type

save_DIFFRN

save__diffrn.ambient_environment

save__diffrn.ambient_pressure

save__diffrn.ambient_pressure_esd

save__diffrn.ambient_temp

save__diffrn.ambient_temp_esd

save__diffrn.entry_id

save__diffrn.crystal_support

save__diffrn.crystal_treatment

save__diffrn.details

save_DIFFRN_ATTENUATOR

save__diffrn_attenuator.code

save__diffrn_attenuator.scale

save_DIFFRN_MEASUREMENT

save__diffrn_measurement.entry_id

save__diffrn_measurement.details

save__diffrn_measurement.device

save__diffrn_measurement.device_details

save__diffrn_measurement.device_specific

save__diffrn_measurement.device_type

save__diffrn_measurement.method

save_DIFFRN_ORIENT_MATRIX

save__diffrn_orient_matrix.entry_id

save__diffrn_orient_matrix.type

save__diffrn_orient_matrix.UB[1][1]

save__diffrn_orient_matrix.UB[1][2]

save__diffrn_orient_matrix.UB[1][3]

save__diffrn_orient_matrix.UB[2][1]

save__diffrn_orient_matrix.UB[2][2]

save__diffrn_orient_matrix.UB[2][3]

save__diffrn_orient_matrix.UB[3][1]

save__diffrn_orient_matrix.UB[3][2]

save__diffrn_orient_matrix.UB[3][3]

save_DIFFRN_ORIENT_REFLN

save__diffrn_orient_refln.angle_chi

save__diffrn_orient_refln.angle_kappa

save__diffrn_orient_refln.angle_phi

save__diffrn_orient_refln.angle_psi

save__diffrn_orient_refln.index_h

save__diffrn_orient_refln.index_k

save__diffrn_orient_refln.index_l

save_DIFFRN_RADIATION

save__diffrn_radiation.entry_id

save__diffrn_radiation.collimation

save__diffrn_radiation.detector

save__diffrn_radiation.detector_details

save__diffrn_radiation.detector_dtime

save__diffrn_radiation.detector_specific

save__diffrn_radiation.detector_type

save__diffrn_radiation.filter_edge

save__diffrn_radiation.inhomogeneity

save__diffrn_radiation.monochromator

save__diffrn_radiation.polarisn_norm

save__diffrn_radiation.polarisn_ratio

save__diffrn_radiation.source

save__diffrn_radiation.source_details

save__diffrn_radiation.source_power

save__diffrn_radiation.source_specific

save__diffrn_radiation.source_target

save__diffrn_radiation.source_type

save__diffrn_radiation.type

save__diffrn_radiation.wavelength

save__diffrn_radiation.wavelength_id

save__diffrn_radiation.wavelength_wt

save_DIFFRN_REFLN

save__diffrn_refln.angle_chi

save__diffrn_refln.angle_kappa

save__diffrn_refln.angle_omega

save__diffrn_refln.angle_phi

save__diffrn_refln.angle_psi

save__diffrn_refln.angle_theta

save__diffrn_refln.attenuator_code

save__diffrn_refln.counts_bg_1

save__diffrn_refln.counts_bg_2

save__diffrn_refln.counts_net

save__diffrn_refln.counts_peak

save__diffrn_refln.counts_total

save__diffrn_refln.crystal_id

save__diffrn_refln.detect_slit_horiz

save__diffrn_refln.detect_slit_vert

save__diffrn_refln.elapsed_time

save__diffrn_refln.id

save__diffrn_refln.index_h

save__diffrn_refln.index_k

save__diffrn_refln.index_l

save__diffrn_refln.intensity_net

save__diffrn_refln.intensity_sigma

save__diffrn_refln.scale_group_code

save__diffrn_refln.scan_mode

save__diffrn_refln.scan_mode_backgd

save__diffrn_refln.scan_width

save__diffrn_refln.sint_over_lambda

save__diffrn_refln.standard_code

save__diffrn_refln.wavelength

save__diffrn_refln.wavelength_id

save_DIFFRN_REFLNS

save__diffrn_reflns.av_R_equivalents

save__diffrn_reflns.av_sigmaI_over_netI

save__diffrn_reflns.entry_id

save__diffrn_reflns.limit_h_max

save__diffrn_reflns.limit_h_min

save__diffrn_reflns.limit_k_max

save__diffrn_reflns.limit_k_min

save__diffrn_reflns.limit_l_max

save__diffrn_reflns.limit_l_min

save__diffrn_reflns.number

save__diffrn_reflns.reduction_process

save__diffrn_reflns.theta_max

save__diffrn_reflns.theta_min

save__diffrn_reflns.transf_matrix[1][1]

save__diffrn_reflns.transf_matrix[1][2]

save__diffrn_reflns.transf_matrix[1][3]

save__diffrn_reflns.transf_matrix[2][1]

save__diffrn_reflns.transf_matrix[2][2]

save__diffrn_reflns.transf_matrix[2][3]

save__diffrn_reflns.transf_matrix[3][1]

save__diffrn_reflns.transf_matrix[3][2]

save__diffrn_reflns.transf_matrix[3][3]

save_DIFFRN_SCALE_GROUP

save__diffrn_scale_group.code

save__diffrn_scale_group.I_net

save_DIFFRN_STANDARD_REFLN

save__diffrn_standard_refln.code

save__diffrn_standard_refln.index_h

save__diffrn_standard_refln.index_k

save__diffrn_standard_refln.index_l

save_DIFFRN_STANDARDS

save__diffrn_standards.entry_id

save__diffrn_standards.decay_

save__diffrn_standards.interval_count

save__diffrn_standards.interval_time

save__diffrn_standards.number

save__diffrn_standards.scale_sigma

save_ENTITY

save__entity.details

save__entity.formula_weight

save__entity.id

save__entity.src_method

save__entity.type

save_ENTITY_KEYWORDS

save__entity_keywords.entity_id

save__entity_keywords.text

save_ENTITY_NAME_COM

save__entity_name_com.entity_id

save__entity_name_com.name

save_ENTITY_NAME_SYS

save__entity_name_sys.entity_id

save__entity_name_sys.name

save__entity_name_sys.system

save_ENTITY_POLY

save__entity_poly.entity_id

save__entity_poly.nstd_chirality

save__entity_poly.nstd_linkage

save__entity_poly.nstd_monomer

save__entity_poly.number_of_monomers

save__entity_poly.type

save__entity_poly.type_details

save_ENTITY_POLY_SEQ

save__entity_poly_seq.entity_id

save__entity_poly_seq.hetero

save__entity_poly_seq.mon_id

save__entity_poly_seq.num

save_ENTITY_POLY_SEQ_DIF

save__entity_poly_seq_dif.db_mon_id

save__entity_poly_seq_dif.db_code

save__entity_poly_seq_dif.db_name

save__entity_poly_seq_dif.details

save__entity_poly_seq_dif.entity_id

save__entity_poly_seq_dif.mon_id

save__entity_poly_seq_dif.seq_num

save_ENTITY_REFERENCE

save__entity_reference.database_code

save__entity_reference.database_name

save__entity_reference.details

save__entity_reference.entity_id

save_ENTITY_SRC_GEN

save__entity_src_gen.entity_id

save__entity_src_gen.gene_src_common_name

save__entity_src_gen.gene_src_details

save__entity_src_gen.gene_src_genus

save__entity_src_gen.gene_src_species

save__entity_src_gen.gene_src_strain

save__entity_src_gen.gene_src_tissue

save__entity_src_gen.gene_src_tissue_fraction

save__entity_src_gen.host_org_common_name

save__entity_src_gen.host_org_details

save__entity_src_gen.host_org_genus

save__entity_src_gen.host_org_species

save__entity_src_gen.host_org_strain

save__entity_src_gen.plasmid_details

save__entity_src_gen.plasmid_name

save_ENTITY_SRC_NAT

save__entity_src_nat.common_name

save__entity_src_nat.details

save__entity_src_nat.entity_id

save__entity_src_nat.genus

save__entity_src_nat.species

save__entity_src_nat.strain

save__entity_src_nat.tissue

save__entity_src_nat.tissue_fraction

save_ENTRY

save__entry.id

save_EXPTL

save__exptl.absorpt_coefficient_mu

save__exptl.absorpt_correction_T_max

save__exptl.absorpt_correction_T_min

save__exptl.absorpt_correction_type

save__exptl.absorpt_process_details

save__exptl.entry_id

save__exptl.crystals_number

save__exptl.details

save__exptl.method

save__exptl.method_details

save_EXPTL_CRYSTAL

save__exptl_crystal.colour

save__exptl_crystal.density_diffrn

save__exptl_crystal.density_meas

save__exptl_crystal.density_meas_temp

save__exptl_crystal.density_method

save__exptl_crystal.density_percent_sol

save__exptl_crystal.description

save__exptl_crystal.F_000

save__exptl_crystal.id

save__exptl_crystal.preparation

save__exptl_crystal.size_max

save__exptl_crystal.size_mid

save__exptl_crystal.size_min

save__exptl_crystal.size_rad

save_EXPTL_CRYSTAL_FACE

save__exptl_crystal_face.diffr_chi

save__exptl_crystal_face.diffr_kappa

save__exptl_crystal_face.diffr_phi

save__exptl_crystal_face.diffr_psi

save__exptl_crystal_face.index_h

save__exptl_crystal_face.index_k

save__exptl_crystal_face.index_l

save__exptl_crystal_face.perp_dist

save_EXPTL_CRYSTAL_GROW

save__exptl_crystal_grow.apparatus

save__exptl_crystal_grow.atmosphere

save__exptl_crystal_grow.crystal_id

save__exptl_crystal_grow.details

save__exptl_crystal_grow.method

save__exptl_crystal_grow.method_ref

save__exptl_crystal_grow.pH

save__exptl_crystal_grow.pressure

save__exptl_crystal_grow.pressure_esd

save__exptl_crystal_grow.seeding

save__exptl_crystal_grow.seeding_ref

save__exptl_crystal_grow.temp

save__exptl_crystal_grow.temp_esd

save__exptl_crystal_grow.time

save_EXPTL_CRYSTAL_GROW_COMP

save__exptl_crystal_grow_comp.conc

save__exptl_crystal_grow_comp.details

save__exptl_crystal_grow_comp.crystal_id

save__exptl_crystal_grow_comp.id

save__exptl_crystal_grow_comp.name

save__exptl_crystal_grow_comp.sol_id

save__exptl_crystal_grow_comp.volume

save_GEOM

save__geom.entry_id

save__geom.details

save_GEOM_ANGLE

save__geom_angle.atom_site_id_1

save__geom_angle.atom_site_label_alt_id_1

save__geom_angle.atom_site_label_atom_id_1

save__geom_angle.atom_site_label_comp_id_1

save__geom_angle.atom_site_label_seq_id_1

save__geom_angle.atom_site_label_asym_id_1

save__geom_angle.atom_site_id_2

save__geom_angle.atom_site_label_alt_id_2

save__geom_angle.atom_site_label_atom_id_2

save__geom_angle.atom_site_label_comp_id_2

save__geom_angle.atom_site_label_seq_id_2

save__geom_angle.atom_site_label_asym_id_2

save__geom_angle.atom_site_id_3

save__geom_angle.atom_site_label_alt_id_3

save__geom_angle.atom_site_label_atom_id_3

save__geom_angle.atom_site_label_comp_id_3

save__geom_angle.atom_site_label_seq_id_3

save__geom_angle.atom_site_label_asym_id_3

save__geom_angle.publ_flag

save__geom_angle.site_symmetry_1

save__geom_angle.site_symmetry_2

save__geom_angle.site_symmetry_3

save__geom_angle.value

save__geom_angle.value_esd

save_GEOM_BOND

save__geom_bond.atom_site_id_1

save__geom_bond.atom_site_label_alt_id_1

save__geom_bond.atom_site_label_atom_id_1

save__geom_bond.atom_site_label_comp_id_1

save__geom_bond.atom_site_label_seq_id_1

save__geom_bond.atom_site_label_asym_id_1

save__geom_bond.atom_site_id_2

save__geom_bond.atom_site_label_alt_id_2

save__geom_bond.atom_site_label_atom_id_2

save__geom_bond.atom_site_label_comp_id_2

save__geom_bond.atom_site_label_seq_id_2

save__geom_bond.atom_site_label_asym_id_2

save__geom_bond.dist

save__geom_bond.dist_esd

save__geom_bond.publ_flag

save__geom_bond.site_symmetry_1

save__geom_bond.site_symmetry_2

save_GEOM_CONTACT

save__geom_contact.atom_site_id_1

save__geom_contact.atom_site_label_alt_id_1

save__geom_contact.atom_site_label_atom_id_1

save__geom_contact.atom_site_label_comp_id_1

save__geom_contact.atom_site_label_seq_id_1

save__geom_contact.atom_site_label_asym_id_1

save__geom_contact.atom_site_id_2

save__geom_contact.atom_site_label_alt_id_2

save__geom_contact.atom_site_label_atom_id_2

save__geom_contact.atom_site_label_comp_id_2

save__geom_contact.atom_site_label_seq_id_2

save__geom_contact.atom_site_label_asym_id_2

save__geom_contact.dist

save__geom_contact.dist_esd

save__geom_contact.publ_flag

save__geom_contact.site_symmetry_1

save__geom_contact.site_symmetry_2

save_GEOM_TORSION

save__geom_torsion.atom_site_id_1

save__geom_torsion.atom_site_label_alt_id_1

save__geom_torsion.atom_site_label_atom_id_1

save__geom_torsion.atom_site_label_comp_id_1

save__geom_torsion.atom_site_label_seq_id_1

save__geom_torsion.atom_site_label_asym_id_1

save__geom_torsion.atom_site_id_2

save__geom_torsion.atom_site_label_alt_id_2

save__geom_torsion.atom_site_label_atom_id_2

save__geom_torsion.atom_site_label_comp_id_2

save__geom_torsion.atom_site_label_seq_id_2

save__geom_torsion.atom_site_label_asym_id_2

save__geom_torsion.atom_site_id_3

save__geom_torsion.atom_site_label_alt_id_3

save__geom_torsion.atom_site_label_atom_id_3

save__geom_torsion.atom_site_label_comp_id_3

save__geom_torsion.atom_site_label_seq_id_3

save__geom_torsion.atom_site_label_asym_id_3

save__geom_torsion.atom_site_id_4

save__geom_torsion.atom_site_label_alt_id_4

save__geom_torsion.atom_site_label_atom_id_4

save__geom_torsion.atom_site_label_comp_id_4

save__geom_torsion.atom_site_label_seq_id_4

save__geom_torsion.atom_site_label_asym_id_4

save__geom_torsion.publ_flag

save__geom_torsion.site_symmetry_1

save__geom_torsion.site_symmetry_2

save__geom_torsion.site_symmetry_3

save__geom_torsion.site_symmetry_4

save__geom_torsion.value

save__geom_torsion.value_esd

save_JOURNAL

save__journal.entry_id

save__journal.coden_ASTM

save__journal.coden_Cambridge

save__journal.coeditor_address

save__journal.coeditor_code

save__journal.coeditor_email

save__journal.coeditor_fax

save__journal.coeditor_name

save__journal.coeditor_notes

save__journal.coeditor_phone

save__journal.date_accepted

save__journal.date_from_coeditor

save__journal.date_to_coeditor

save__journal.date_printers_final

save__journal.date_printers_first

save__journal.date_proofs_in

save__journal.date_proofs_out

save__journal.date_recd_copyright

save__journal.date_recd_electronic

save__journal.date_recd_hard_copy

save__journal.issue

save__journal.name_full

save__journal.page_first

save__journal.page_last

save__journal.suppl_publ_number

save__journal.suppl_publ_pages

save__journal.techeditor_address

save__journal.techeditor_code

save__journal.techeditor_email

save__journal.techeditor_fax

save__journal.techeditor_name

save__journal.techeditor_notes

save__journal.techeditor_phone

save__journal.volume

save__journal.year

save_PHASING

save__phasing.method

save_PHASING_AVERAGING

save__phasing_averaging.details

save__phasing_averaging.entry_id

save__phasing_averaging.method

save_PHASING_ISOMORPHOUS

save__phasing_isomorphous.details

save__phasing_isomorphous.entry_id

save__phasing_isomorphous.method

save__phasing_isomorphous.parent

save_PHASING_MAD

save__phasing_mad.details

save__phasing_mad.entry_id

save__phasing_mad.method

save_PHASING_MAD_CLUST

save__phasing_mad_clust.expt_id

save__phasing_mad_clust.id

save__phasing_mad_clust.number_set

save_PHASING_MAD_EXPT

save__phasing_mad_expt.delta_delta_phi

save__phasing_mad_expt.delta_phi

save__phasing_mad_expt.delta_phi_sigma

save__phasing_mad_expt.id

save__phasing_mad_expt.mean_fom

save__phasing_mad_expt.number_clust

save__phasing_mad_expt.R_normal_all

save__phasing_mad_expt.R_normal_anom_scat

save_PHASING_MAD_RATIO

save__phasing_mad_ratio.d_res_high

save__phasing_mad_ratio.d_res_low

save__phasing_mad_ratio.expt_id

save__phasing_mad_ratio.clust_id

save__phasing_mad_ratio.ratio_one_wl

save__phasing_mad_ratio.ratio_one_wl_centric

save__phasing_mad_ratio.ratio_two_wl

save__phasing_mad_ratio.wavelength_1

save__phasing_mad_ratio.wavelength_2

save_PHASING_MAD_SET

save__phasing_mad_set.clust_id

save__phasing_mad_set.d_res_high

save__phasing_mad_set.d_res_low

save__phasing_mad_set.expt_id

save__phasing_mad_set.f_double_prime

save__phasing_mad_set.f_prime

save__phasing_mad_set.set_id

save__phasing_mad_set.wavelength

save__phasing_mad_set.wavelength_details

save_PHASING_MIR

save__phasing_mir.details

save__phasing_mir.entry_id

save__phasing_mir.method

save_PHASING_MIR_DER

save__phasing_mir_der.d_res_high

save__phasing_mir_der.d_res_low

save__phasing_mir_der.der_set_id

save__phasing_mir_der.details

save__phasing_mir_der.id

save__phasing_mir_der.native_set_id

save__phasing_mir_der.number_of_sites

save__phasing_mir_der.reflns_criteria

save_PHASING_MIR_DER_REFLN

save__phasing_mir_der_refln.der_id

save__phasing_mir_der_refln.F_calc

save__phasing_mir_der_refln.F_calc_au

save__phasing_mir_der_refln.F_meas

save__phasing_mir_der_refln.F_meas_au

save__phasing_mir_der_refln.F_meas_sigma

save__phasing_mir_der_refln.F_meas_au_sigma

save__phasing_mir_der_refln.HL_A_iso

save__phasing_mir_der_refln.HL_B_iso

save__phasing_mir_der_refln.HL_C_iso

save__phasing_mir_der_refln.HL_D_iso

save__phasing_mir_der_refln.index_h

save__phasing_mir_der_refln.index_k

save__phasing_mir_der_refln.index_l

save__phasing_mir_der_refln.phase_calc

save__phasing_mir_der_refln.set_id

save_PHASING_MIR_DER_SHELL

save__phasing_mir_der_shell.d_res_high

save__phasing_mir_der_shell.d_res_low

save__phasing_mir_der_shell.der_id

save__phasing_mir_der_shell.fom

save__phasing_mir_der_shell.ha_ampl

save__phasing_mir_der_shell.loc

save__phasing_mir_der_shell.phase

save__phasing_mir_der_shell.power

save__phasing_mir_der_shell.R_Cullis

save__phasing_mir_der_shell.R_Kraut

save__phasing_mir_der_shell.reflns

save_PHASING_MIR_DER_SITE

save__phasing_mir_der_site.atom_type_symbol

save__phasing_mir_der_site.B_iso

save__phasing_mir_der_site.B_iso_esd

save__phasing_mir_der_site.cartn_x

save__phasing_mir_der_site.cartn_x_esd

save__phasing_mir_der_site.cartn_y

save__phasing_mir_der_site.cartn_y_esd

save__phasing_mir_der_site.cartn_z

save__phasing_mir_der_site.cartn_z_esd

save__phasing_mir_der_site.der_id

save__phasing_mir_der_site.details

save__phasing_mir_der_site.fract_x

save__phasing_mir_der_site.fract_x_esd

save__phasing_mir_der_site.fract_y

save__phasing_mir_der_site.fract_y_esd

save__phasing_mir_der_site.fract_z

save__phasing_mir_der_site.fract_z_esd

save__phasing_mir_der_site.id

save__phasing_mir_der_site.occupancy

save_PHASING_MIR_SHELL

save__phasing_mir_shell.d_res_high

save__phasing_mir_shell.d_res_low

save__phasing_mir_shell.fom

save__phasing_mir_shell.loc

save__phasing_mir_shell.mean_phase

save__phasing_mir_shell.power

save__phasing_mir_shell.R_Cullis

save__phasing_mir_shell.R_Kraut

save__phasing_mir_shell.reflns

save_PHASING_SET

save__phasing_set.cell_angle_alpha

save__phasing_set.cell_angle_beta

save__phasing_set.cell_angle_gamma

save__phasing_set.cell_length_a

save__phasing_set.cell_length_b

save__phasing_set.cell_length_c

save__phasing_set.detector_specific

save__phasing_set.detector_type

save__phasing_set.id

save__phasing_set.radiation_source_specific

save__phasing_set.radiation_wavelength

save__phasing_set.temp

save_PHASING_SET_REFLN

save__phasing_set_refln.set_id

save__phasing_set_refln.F_meas

save__phasing_set_refln.F_meas_au

save__phasing_set_refln.F_meas_sigma

save__phasing_set_refln.F_meas_au_sigma

save__phasing_set_refln.index_h

save__phasing_set_refln.index_k

save__phasing_set_refln.index_l

save_PUBL

save__publ.entry_id

save__publ.contact_author

save__publ.contact_author_email

save__publ.contact_author_fax

save__publ.contact_author_phone

save__publ.contact_letter

save__publ.manuscript_creation

save__publ.manuscript_processed

save__publ.manuscript_text

save__publ.requested_coeditor_name

save__publ.requested_journal

save__publ.section_abstract

save__publ.section_acknowledgements

save__publ.section_comment

save__publ.section_discussion

save__publ.section_experimental

save__publ.section_exptl_prep

save__publ.section_exptl_refinement

save__publ.section_figure_captions

save__publ.section_introduction

save__publ.section_references

save__publ.section_table_legends

save__publ.section_title

save_PUBL_AUTHOR

save__publ_author.address

save__publ_author.name

save_PUBL_MANUSCRIPT_INCL

save__publ_manuscript_incl.entry_id

save__publ_manuscript_incl.extra_item

save__publ_manuscript_incl.extra_info

save__publ_manuscript_incl.extra_defn

save_REFINE_HIST

save__refine_hist.cycle_id

save__refine_hist.details

save__refine_hist.d_res_high

save__refine_hist.d_res_low

save__refine_hist.number_atoms_solvent

save__refine_hist.number_atoms_total

save__refine_hist.number_reflns_obs

save__refine_hist.R_factor_obs

save_REFINE

save__refine.B_iso_max

save__refine.B_iso_min

save__refine.entry_id

save__refine.details

save__refine.diff_density_max

save__refine.diff_density_max_esd

save__refine.diff_density_min

save__refine.diff_density_min_esd

save__refine.diff_density_rms

save__refine.diff_density_rms_esd

save__refine.ls_abs_structure_details

save__refine.ls_abs_structure_Flack

save__refine.ls_abs_structure_Flack_esd

save__refine.ls_abs_structure_Rogers

save__refine.ls_abs_structure_Rogers_esd

save__refine.ls_extinction_coef

save__refine.ls_extinction_coef_esd

save__refine.ls_extinction_expression

save__refine.ls_extinction_method

save__refine.ls_goodness_of_fit_all

save__refine.ls_goodness_of_fit_all_esd

save__refine.ls_goodness_of_fit_obs

save__refine.ls_goodness_of_fit_obs_esd

save__refine.ls_hydrogen_treatment

save__refine.ls_matrix_type

save__refine.ls_number_constraints

save__refine.ls_number_parameters

save__refine.ls_number_reflns_all

save__refine.ls_number_reflns_obs

save__refine.ls_number_reflns_R_free

save__refine.ls_number_restraints

save__refine.ls_R_factor_all

save__refine.ls_R_factor_obs

save__refine.ls_R_factor_R_free

save__refine.ls_restrained_S_all

save__refine.ls_restrained_S_obs

save__refine.ls_shift_over_esd_max

save__refine.ls_shift_over_esd_mean

save__refine.ls_structure_factor_coef

save__refine.ls_weighting_details

save__refine.ls_weighting_scheme

save__refine.ls_wR_factor_all

save__refine.ls_wR_factor_obs

save__refine.ls_wR_factor_R_free

save__refine.occupancy_max

save__refine.occupancy_min

save_REFINE_B_ISO

save__refine_b_iso.class

save__refine_b_iso.details

save__refine_b_iso.treatment

save__refine_b_iso.value

save_REFINE_LS_RESTR

save__refine_ls_restr.criterion

save__refine_ls_restr.dev_ideal

save__refine_ls_restr.number

save__refine_ls_restr.rejects

save__refine_ls_restr.dev_ideal_target

save__refine_ls_restr.type

save_REFINE_LS_SHELL

save__refine_ls_shell.number_reflns_all

save__refine_ls_shell.number_reflns_obs

save__refine_ls_shell.number_reflns_R_free

save__refine_ls_shell.d_res_high

save__refine_ls_shell.d_res_low

save__refine_ls_shell.R_factor_all

save__refine_ls_shell.R_factor_obs

save__refine_ls_shell.R_factor_R_free

save__refine_ls_shell.wR_factor_all

save__refine_ls_shell.wR_factor_obs

save__refine_ls_shell.wR_factor_R_free

save_REFINE_OCCUPANCY

save__refine_occupancy.class

save__refine_occupancy.details

save__refine_occupancy.treatment

save__refine_occupancy.value

save_REFLN

save__refln.A_calc

save__refln.A_calc_au

save__refln.A_meas

save__refln.A_meas_au

save__refln.B_calc

save__refln.B_calc_au

save__refln.B_meas

save__refln.B_meas_au

save__refln.crystal_id

save__refln.F_calc

save__refln.F_calc_au

save__refln.F_meas

save__refln.F_meas_au

save__refln.F_meas_sigma

save__refln.F_meas_au_sigma

save__refln.F_squared_calc

save__refln.F_squared_meas

save__refln.F_squared_sigma

save__refln.index_h

save__refln.index_k

save__refln.index_l

save__refln.intensity_calc

save__refln.intensity_meas

save__refln.intensity_sigma

save__refln.mean_path_length_tbar

save__refln.status

save__refln.phase_calc

save__refln.phase_meas

save__refln.refinement_status

save__refln.scale_group_code

save__refln.sint_over_lambda

save__refln.symmetry_epsilon

save__refln.symmetry_multiplicity

save__refln.wavelength

save__refln.wavelength_id

save_REFLNS

save__reflns.entry_id

save__reflns.data_reduction_details

save__reflns.data_reduction_method

save__reflns.d_resolution_high

save__reflns.d_resolution_low

save__reflns.details

save__reflns.limit_h_max

save__reflns.limit_h_min

save__reflns.limit_k_max

save__reflns.limit_k_min

save__reflns.limit_l_max

save__reflns.limit_l_min

save__reflns.number_all

save__reflns.number_obs

save__reflns.observed_criterion

save__reflns.R_free_details

save_REFLNS_SCALE

save__reflns_scale.group_code

save__reflns_scale.meas_F

save__reflns_scale.meas_F_squared

save__reflns_scale.meas_intensity

save_REFLNS_SHELL

save__reflns_shell.number_measured_all

save__reflns_shell.number_measured_obs

save__reflns_shell.number_possible

save__reflns_shell.number_unique_all

save__reflns_shell.number_unique_obs

save__reflns_shell.d_res_high

save__reflns_shell.d_res_low

save__reflns_shell.meanI_over_sigI_all

save__reflns_shell.meanI_over_sigI_obs

save__reflns_shell.percent_possible_all

save__reflns_shell.percent_possible_obs

save__reflns_shell.Rmerge_F_all

save__reflns_shell.Rmerge_F_obs

save__reflns_shell.Rmerge_I_all

save__reflns_shell.Rmerge_I_obs

save_STRUCT

save__struct.entry_id

save__struct.title

save_STRUCT_ASYM

save__struct_asym.details

save__struct_asym.entity_id

save__struct_asym.id

save_STRUCT_BIOL

save__struct_biol.details

save__struct_biol.id

save_STRUCT_BIOL_GEN

save__struct_biol_gen.asym_id

save__struct_biol_gen.biol_id

save__struct_biol_gen.details

save__struct_biol_gen.symmetry

save_STRUCT_BIOL_KEYWORDS

save__struct_biol_keywords.biol_id

save__struct_biol_keywords.text

save_STRUCT_BIOL_VIEW

save__struct_biol_view.biol_id

save__struct_biol_view.details

save__struct_biol_view.id

save__struct_biol_view.rot_matrix[1][1]

save__struct_biol_view.rot_matrix[1][2]

save__struct_biol_view.rot_matrix[1][3]

save__struct_biol_view.rot_matrix[2][1]

save__struct_biol_view.rot_matrix[2][2]

save__struct_biol_view.rot_matrix[2][3]

save__struct_biol_view.rot_matrix[3][1]

save__struct_biol_view.rot_matrix[3][2]

save__struct_biol_view.rot_matrix[3][3]

save_STRUCT_CONF

save__struct_conf.beg_label_asym_id

save__struct_conf.beg_label_comp_id

save__struct_conf.beg_label_seq_id

save__struct_conf.conf_type_id

save__struct_conf.details

save__struct_conf.end_label_asym_id

save__struct_conf.end_label_comp_id

save__struct_conf.end_label_seq_id

save__struct_conf.id

save_STRUCT_CONF_TYPE

save__struct_conf_type.criteria

save__struct_conf_type.id

save__struct_conf_type.reference

save_STRUCT_CONN

save__struct_conn.conn_type_id

save__struct_conn.details

save__struct_conn.id

save__struct_conn.ptnr1_label_alt_id

save__struct_conn.ptnr1_label_asym_id

save__struct_conn.ptnr1_label_atom_id

save__struct_conn.ptnr1_label_comp_id

save__struct_conn.ptnr1_label_seq_id

save__struct_conn.ptnr1_role

save__struct_conn.ptnr1_symmetry

save__struct_conn.ptnr2_label_alt_id

save__struct_conn.ptnr2_label_asym_id

save__struct_conn.ptnr2_label_atom_id

save__struct_conn.ptnr2_label_comp_id

save__struct_conn.ptnr2_label_seq_id

save__struct_conn.ptnr2_role

save__struct_conn.ptnr2_symmetry

save_STRUCT_CONN_TYPE

save__struct_conn_type.criteria

save__struct_conn_type.id

save__struct_conn_type.reference

save_STRUCT_KEYWORDS

save__struct_keywords.entry_id

save__struct_keywords.text

save_STRUCT_MON_DETAILS

save__struct_mon_details.entry_id

save__struct_mon_details.prot_cis

save__struct_mon_details.RSCC

save__struct_mon_details.RSR

save_STRUCT_MON_NUCL

save__struct_mon_nucl.alpha

save__struct_mon_nucl.beta

save__struct_mon_nucl.chi1

save__struct_mon_nucl.chi2

save__struct_mon_nucl.delta

save__struct_mon_nucl.details

save__struct_mon_nucl.epsilon

save__struct_mon_nucl.gamma

save__struct_mon_nucl.label_alt_id

save__struct_mon_nucl.label_asym_id

save__struct_mon_nucl.label_comp_id

save__struct_mon_nucl.label_seq_id

save__struct_mon_nucl.mean_B_all

save__struct_mon_nucl.mean_B_base

save__struct_mon_nucl.mean_B_phos

save__struct_mon_nucl.mean_B_sugar

save__struct_mon_nucl.nu0

save__struct_mon_nucl.nu1

save__struct_mon_nucl.nu2

save__struct_mon_nucl.nu3

save__struct_mon_nucl.nu4

save__struct_mon_nucl.RSCC_all

save__struct_mon_nucl.RSCC_base

save__struct_mon_nucl.RSCC_phos

save__struct_mon_nucl.RSCC_sugar

save__struct_mon_nucl.RSR_all

save__struct_mon_nucl.RSR_base

save__struct_mon_nucl.RSR_phos

save__struct_mon_nucl.RSR_sugar

save__struct_mon_nucl.zeta

save_STRUCT_MON_PROT

save__struct_mon_prot.chi1

save__struct_mon_prot.chi2

save__struct_mon_prot.chi3

save__struct_mon_prot.chi4

save__struct_mon_prot.chi5

save__struct_mon_prot.details

save__struct_mon_prot.label_alt_id

save__struct_mon_prot.label_asym_id

save__struct_mon_prot.label_comp_id

save__struct_mon_prot.label_seq_id

save__struct_mon_prot.RSCC_all

save__struct_mon_prot.RSCC_main

save__struct_mon_prot.RSCC_side

save__struct_mon_prot.RSR_all

save__struct_mon_prot.RSR_main

save__struct_mon_prot.RSR_side

save__struct_mon_prot.mean_B_all

save__struct_mon_prot.mean_B_main

save__struct_mon_prot.mean_B_side

save__struct_mon_prot.omega

save__struct_mon_prot.phi

save__struct_mon_prot.psi

save_STRUCT_MON_PROT_CIS

save__struct_mon_prot_cis.label_alt_id

save__struct_mon_prot_cis.label_asym_id

save__struct_mon_prot_cis.label_comp_id

save__struct_mon_prot_cis.label_seq_id

save_STRUCT_NCS_DOM

save__struct_ncs_dom.details

save__struct_ncs_dom.id

save_STRUCT_NCS_DOM_GEN

save__struct_ncs_dom_gen.beg_label_alt_id

save__struct_ncs_dom_gen.beg_label_asym_id

save__struct_ncs_dom_gen.beg_label_comp_id

save__struct_ncs_dom_gen.beg_label_seq_id

save__struct_ncs_dom_gen.dom_id

save__struct_ncs_dom_gen.end_label_alt_id

save__struct_ncs_dom_gen.end_label_asym_id

save__struct_ncs_dom_gen.end_label_comp_id

save__struct_ncs_dom_gen.end_label_seq_id

save_STRUCT_NCS_ENS

save__struct_ncs_ens.details

save__struct_ncs_ens.id

save__struct_ncs_ens.point_group

save_STRUCT_NCS_ENS_OPER

save__struct_ncs_ens_oper.details

save__struct_ncs_ens_oper.dom_id_1

save__struct_ncs_ens_oper.dom_id_2

save__struct_ncs_ens_oper.ens_id

save__struct_ncs_ens_oper.kappa

save__struct_ncs_ens_oper.phi

save__struct_ncs_ens_oper.psi

save_STRUCT_SHEET

save__struct_sheet.details

save__struct_sheet.id

save__struct_sheet.number_strands

save__struct_sheet.type

save_STRUCT_SHEET_HBOND

save__struct_sheet_hbond.range_1_beg_label_atom_id

save__struct_sheet_hbond.range_1_beg_label_seq_id

save__struct_sheet_hbond.range_1_end_label_atom_id

save__struct_sheet_hbond.range_1_end_label_seq_id

save__struct_sheet_hbond.range_2_beg_label_atom_id

save__struct_sheet_hbond.range_2_beg_label_seq_id

save__struct_sheet_hbond.range_2_end_label_atom_id

save__struct_sheet_hbond.range_2_end_label_seq_id

save__struct_sheet_hbond.range_id_1

save__struct_sheet_hbond.range_id_2

save__struct_sheet_hbond.sheet_id

save_STRUCT_SHEET_ORDER

save__struct_sheet_order.offset

save__struct_sheet_order.range_id_1

save__struct_sheet_order.range_id_2

save__struct_sheet_order.sense

save__struct_sheet_order.sheet_id

save_STRUCT_SHEET_RANGE

save__struct_sheet_range.beg_label_asym_id

save__struct_sheet_range.beg_label_comp_id

save__struct_sheet_range.beg_label_seq_id

save__struct_sheet_range.end_label_asym_id

save__struct_sheet_range.end_label_comp_id

save__struct_sheet_range.end_label_seq_id

save__struct_sheet_range.id

save__struct_sheet_range.sheet_id

save__struct_sheet_range.symmetry

save_STRUCT_SHEET_TOPOLOGY

save__struct_sheet_topology.offset

save__struct_sheet_topology.range_id_1

save__struct_sheet_topology.range_id_2

save__struct_sheet_topology.sense

save__struct_sheet_topology.sheet_id

save_STRUCT_SITE

save__struct_site.details

save__struct_site.id

save_STRUCT_SITE_GEN

save__struct_site_gen.details

save__struct_site_gen.id

save__struct_site_gen.label_alt_id

save__struct_site_gen.label_asym_id

save__struct_site_gen.label_atom_id

save__struct_site_gen.label_comp_id

save__struct_site_gen.label_seq_id

save__struct_site_gen.site_id

save__struct_site_gen.symmetry

save_STRUCT_SITE_KEYWORDS

save__struct_site_keywords.site_id

save__struct_site_keywords.text

save_STRUCT_SITE_VIEW

save__struct_site_view.details

save__struct_site_view.id

save__struct_site_view.rot_matrix[1][1]

save__struct_site_view.rot_matrix[1][2]

save__struct_site_view.rot_matrix[1][3]

save__struct_site_view.rot_matrix[2][1]

save__struct_site_view.rot_matrix[2][2]

save__struct_site_view.rot_matrix[2][3]

save__struct_site_view.rot_matrix[3][1]

save__struct_site_view.rot_matrix[3][2]

save__struct_site_view.rot_matrix[3][3]

save__struct_site_view.site_id

save_SYMMETRY

save__symmetry.entry_id

save__symmetry.cell_setting

save__symmetry.Int_Tables_number

save__symmetry.space_group_name_Hall

save__symmetry.space_group_name_H-M

save_SYMMETRY_EQUIV

save__symmetry_equiv.id

save__symmetry_equiv.pos_as_xyz

loop_

	_item_type_list.code
	_item_type_list.primitive_code
	_item_type_list.construct
	_item_type_list.detail

		code
		char
		'[_,.;:"&<>/\{}'
		`~!@#$%-A-Za-z0-9*|+-]*

		;              
		code item types/single words ...
		;
		ucode
		uchar
		'[_,.;:"&<>/\{}'

		`~!@#$%-A-Za-z0-9*|+-]*
		;              
		code item types/single words  (case insensitive) ...
		;
		char
		char

		'[][ \t_(),.;:"&<>/\{}'
		`~!@#$%?+=*A-Za-z0-9|^-]*
		;              
		char item types / multi-word items ...
		;
		uchar

		uchar
		'[][ \t_(),.;:"&<>/\{}'
		`~!@#$%?+=*A-Za-z0-9|^-]*
		;              
		char item types / multi-word items (case insensitive)...
		;

		text
		char
		'[][ \n\t()_,.;:"&<>/\{}'
		`~!@#$%?+=*A-Za-z0-9|^-]*

		;              
		text item types / multi-line text ...
		;
		int
		numb
		'-?[0-9]+'

		;              
		int item types are the subset of numbers that are the negative 
		               or positive integers.
		;
		float
		numb
		'-?(([0-9]+)|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?'

		;              
		int item types are the subset of numbers that are the floating
		               numbers.
		;
		name
		uchar
		'_[_A-Za-z0-9]+\.[][_A-Za-z0-9%-]+'

		;              
		name item types take the form...
		;
		idname
		uchar
		'[_A-Za-z0-9]+'

		;              
		idname item types take the form...
		;
		any
		char
		'.*'

		;              
		A catch all for items that may take any form...
		;
		yyyy-mm-dd
		char
		'[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]'

		;
		               Standard format for CIF dates.
		;
		char3
		char
		'[+]?[A-Z0-9][A-Z0-9][A-Z0-9]'

		;
		               data item for 3 character codes
		;
		char1
		char
		'[+]?[A-Z0-9]'

		;
		               data item for 1 character codes
		;
		symop
		char
		'([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?'

		;              
		symop item types takes the form n_mmm, where 'n' is the value of
		               _symmetry_equiv.id that corresponds to the relevant value of
		               _symmetry_equiv.pos_as_xyz and 'mmm' are the concatenated cell
		               translations along x, y, z with respect to the base number 555.
		
		               The symmetry transformation is applied to the fractional
		               coordinates in the ATOM_SITE category identified by
		               _atom_site_label.  If there are no cell translations the
		               translation number may be omitted.
		;


loop_

	_item_units_list.code
	_item_units_list.detail

		'centimetres'
		'centimetres (meters * 10^( -2))'

		'millimetres'
		'millimetres (meters * 10^( -3))'

		'nanometres'
		'nanometres  (meters * 10^( -9))'

		'angstroms'
		'angstroms   (meters * 10^(-10))'

		'picometres'
		'picometres  (meters * 10^(-12))'

		'reciprocal_centimetres'
		'reciprocal centimetres (meters * 10^( -2)^-1)'

		'reciprocal_millimetres'
		'reciprocal millimetres (meters * 10^( -3)^-1)'

		'reciprocal_nanometres'
		'reciprocal nanometres  (meters * 10^( -9)^-1)'

		'reciprocal_angstroms'
		'reciprocal angstroms   (meters * 10^(-10)^-1)'

		'reciprocal_picometres'
		'reciprocal picometres  (meters * 10^(-12)^-1)'

		'nanometres_squared'
		'nanometres squared (meters * 10^( -9))^2'

		'angstroms_squared'
		'angstroms squared  (meters * 10^(-10))^2'

		'picometres_squared'
		'picometres squared (meters * 10^(-12))^2'

		'nanometres_cubed'
		'nanometres cubed (meters * 10^( -9))^3'

		'angstroms_cubed'
		'angstroms cubed  (meters * 10^(-10))^3'

		'picometres_cubed'
		'picometres cubed (meters * 10^(-12))^3'

		'kilopascals'
		'kilopascals'

		'gigapascals'
		'gigapascals'

		'hours'
		'hours'

		'minutes'
		'minutes'

		'seconds'
		'seconds'

		'microseconds'
		'microseconds'

		'degrees'
		'degrees (of arc)'

		'celsius'
		'degrees (of temperature) Celsius'

		'kelvin'
		'degrees (of temperature) Kelvin'

		'electrons'
		'electrons'

		'electrons_squared'
		'electrons squared'

		'electrons_per_nanometres_cubed'
		; 
		electrons per nanometres cubed (meters * 10^( -9))^3
		;

		'electrons_per_angstroms_cubed'
		; 
		electrons per angstroms  cubed (meters * 10^(-10))^3
		;

		'electrons_per_picometres_cubed'
		; 
		electrons per picometres cubed (meters * 10^(-12))^3
		;

		'arbitrary'
		; 
		arbitrary system of units.
		;


loop_

	_item_units_conversion.from_code
	_item_units_conversion.to_code
	_item_units_conversion.operator
	_item_units_conversion.factor

		'centimetres'
		'millimetres'
		'*'
		1.0E+01

		'centimetres'
		'nanometres'
		'*'
		1.0E+07

		'centimetres'
		'angstroms'
		'*'
		1.0E+08

		'centimetres'
		'picometres'
		'*'
		1.0E+10

		'millimetres'
		'centimetres'
		'*'
		1.0E-01

		'millimetres'
		'nanometres'
		'*'
		1.0E+06

		'millimetres'
		'angstroms'
		'*'
		1.0E+07

		'millimetres'
		'picometres'
		'*'
		1.0E+09

		'nanometres'
		'centimetres'
		'*'
		1.0E-07

		'nanometres'
		'millimetres'
		'*'
		1.0E-06

		'nanometres'
		'angstroms'
		'*'
		1.0E+01

		'nanometres'
		'picometres'
		'*'
		1.0E+03

		'angstroms'
		'centimetres'
		'*'
		1.0E-08

		'angstroms'
		'millimetres'
		'*'
		1.0E-07

		'angstroms'
		'nanometres'
		'*'
		1.0E-01

		'angstroms'
		'picometres'
		'*'
		1.0E+02

		'picometres'
		'centimetres'
		'*'
		1.0E-10

		'picometres'
		'millimetres'
		'*'
		1.0E-09

		'picometres'
		'nanometres'
		'*'
		1.0E-03

		'picometres'
		'angstroms'
		'*'
		1.0E-02

		'reciprocal_centimetres'
		'reciprocal_millimetres'
		'*'
		1.0E-01

		'reciprocal_centimetres'
		'reciprocal_nanometres'
		'*'
		1.0E-07

		'reciprocal_centimetres'
		'reciprocal_angstroms'
		'*'
		1.0E-08

		'reciprocal_centimetres'
		'reciprocal_picometres'
		'*'
		1.0E-10

		'reciprocal_millimetres'
		'reciprocal_centimetres'
		'*'
		1.0E+01

		'reciprocal_millimetres'
		'reciprocal_nanometres'
		'*'
		1.0E-06

		'reciprocal_millimetres'
		'reciprocal_angstroms'
		'*'
		1.0E-07

		'reciprocal_millimetres'
		'reciprocal_picometres'
		'*'
		1.0E-09

		'reciprocal_nanometres'
		'reciprocal_centimetres'
		'*'
		1.0E+07

		'reciprocal_nanometres'
		'reciprocal_millimetres'
		'*'
		1.0E+06

		'reciprocal_nanometres'
		'reciprocal_angstroms'
		'*'
		1.0E-01

		'reciprocal_nanometres'
		'reciprocal_picometres'
		'*'
		1.0E-03

		'reciprocal_angstroms'
		'reciprocal_centimetres'
		'*'
		1.0E+08

		'reciprocal_angstroms'
		'reciprocal_millimetres'
		'*'
		1.0E+07

		'reciprocal_angstroms'
		'reciprocal_nanometres'
		'*'
		1.0E+01

		'reciprocal_angstroms'
		'reciprocal_picometres'
		'*'
		1.0E-02

		'reciprocal_picometres'
		'reciprocal_centimetres'
		'*'
		1.0E+10

		'reciprocal_picometres'
		'reciprocal_millimetres'
		'*'
		1.0E+09

		'reciprocal_picometres'
		'reciprocal_nanometres'
		'*'
		1.0E+03

		'reciprocal_picometres'
		'reciprocal_angstroms'
		'*'
		1.0E+01

		'nanometres_squared'
		'angstroms_squared'
		'*'
		1.0E+02

		'nanometres_squared'
		'picometres_squared'
		'*'
		1.0E+06

		'angstroms_squared'
		'nanometres_squared'
		'*'
		1.0E-02

		'angstroms_squared'
		'picometres_squared'
		'*'
		1.0E+04

		'picometres_squared'
		'nanometres_squared'
		'*'
		1.0E-06

		'picometres_squared'
		'angstroms_squared'
		'*'
		1.0E-04

		'nanometres_cubed'
		'angstroms_cubed'
		'*'
		1.0E+03

		'nanometres_cubed'
		'picometres_cubed'
		'*'
		1.0E+09

		'angstroms_cubed'
		'nanometres_cubed'
		'*'
		1.0E-03

		'angstroms_cubed'
		'picometres_cubed'
		'*'
		1.0E+06

		'picometres_cubed'
		'nanometres_cubed'
		'*'
		1.0E-09

		'picometres_cubed'
		'angstroms_cubed'
		'*'
		1.0E-06

		'kilopascals'
		'gigapascals'
		'*'
		1.0E-06

		'gigapascals'
		'kilopascals'
		'*'
		1.0E+06

		'hours'
		'minutes'
		'*'
		6.0E+01

		'hours'
		'seconds'
		'*'
		3.6E+03

		'hours'
		'microseconds'
		'*'
		3.6E+09

		'minutes'
		'hours'
		'/'
		6.0E+01

		'minutes'
		'seconds'
		'*'
		6.0E+01

		'minutes'
		'microseconds'
		'*'
		6.0E+07

		'seconds'
		'hours'
		'/'
		3.6E+03

		'seconds'
		'minutes'
		'/'
		6.0E+01

		'seconds'
		'microseconds'
		'*'
		1.0E+06

		'microseconds'
		'hours'
		'/'
		3.6E+09

		'microseconds'
		'minutes'
		'/'
		6.0E+07

		'microseconds'
		'seconds'
		'/'
		1.0E+06

		'celsius'
		'kelvin'
		'-'
		273.0

		'kelvin'
		'celsius'
		'+'
		273.0

		'electrons_per_nanometres_cubed'
		'electrons_per_angstroms_cubed'
		'*'
		1.0E-03

		'electrons_per_nanometres_cubed'
		'electrons_per_picometres_cubed'
		'*'
		1.0E-09

		'electrons_per_angstroms_cubed'
		'electrons_per_nanometres_cubed'
		'*'
		1.0E+03

		'electrons_per_angstroms_cubed'
		'electrons_per_picometres_cubed'
		'*'
		1.0E-06

		'electrons_per_picometres_cubed'
		'electrons_per_nanometres_cubed'
		'*'
		1.0E+09

		'electrons_per_picometres_cubed'
		'electrons_per_angstroms_cubed'
		'*'
		1.0E+06


loop_

	_dictionary_history.version
	_dictionary_history.update
	_dictionary_history.revision

		0.1.1
		1993-02-11
		;
		   Highlighted all notes with # %%%%% surrounds.
		;

		0.1.2
		1993-02-11
		;
		   Started moving examples to *_appendix data items.
		;

		0.1.3
		1993-02-11
		;
		   Started moving core data names to the *_appendix data items
		;

		0.1.4
		1993-02-11
		;
		   Added example for _symmetry_
		;

		0.1.5
		1993-03-24
		;
		   Finished moving examples to *_appendix data items
		;

		0.1.6
		1993-03-24
		;
		   Dealt with many issues raised by SR Hall.
		   Some were merely typographical.
		   Changed temp to B_iso
		   Changed occ to occupancy
		   Changed special_details to details.
		   Changed asl to label everywhere.
		   Shuffled data names in _struct_conf_ and _struct_conn_
		;

		0.1.7
		1993-03-24
		;
		   Tested for Cyclops compliance - most problems are names that
		   are too long.
		   Changed crystal_preparation to crystal_prep
		   Changed d_resolution to d_res
		   Many other such changes
		;

		0.1.8
		1993-03-25
		;
		   Still testing for Cyclops compliance - reveal many additional
		   syntax problems
		   Also verified with new tool by RG Ball - still more errors fixed
		   Dealt with issue raised by PE Bourne - amongst changes
		   Rewrote _database_ section completely
		   Changed _audit_contact_author_  to
		           _audit_contact_author_name
		           _audit_contact_author_address
		;

		0.1.9
		1993-03-26
		;
		   Removed _struct_topol_ section until it gets straightened out
		;

		0.1.10
		1993-03-28
		;
		   Filled in examples for several data categories
		;

		0.1.11
		1993-04-03
		;
		   Syntax checked using tools of Peter Murray-Rust - many problems fixed
		;

		0.1.12
		1993-04-06
		;
		   More syntax problems fixed a la Peter Murray-Rust
		;

		0.1.13
		1993-04-07
		;
		   Introduced _exptl_crystal_grow_ data names
		;

		0.1.14
		1993-04-07
		;
		   Experiment with refers_to, category and part_of_key in
		   entity_conn_atom_ and entity_conn_bond_ sections.
		   Discovered horror show with nonconcurrent versions on different
		   computers - not yet resolved.
		;

		0.1.15
		1993-05-09
		;
		   Reconciled nonconcurrent versions
		   Removed trailing blanks
		   Made corrections based on email suggestions from P. Bourne
		;

		0.1.16
		1993-05-10
		;
		   Made corrections based on written comments from K. Watenpaugh
		   Made corrections/additions based on discussions at Rutgers
		;

		0.1.17
		1993-05-11
		;
		   Changed _atom_site_label_component_? to new nomenclature
		   Introduced category DDL throughout
		   Introduced refers_to DDL throughout
		   Introduced part_of_key DDL throughout
		   Mandated that _list must be in each data definition
		   Standardized 'need not be unique' statements
		   Standardized example headers
		;

		1.1.18
		1993-05-12
		;
		   Looped out authors and editors in citation list
		   Verified with RGB tools
		   Some style consistency imposed
		   Fleshed out category definitions and imposed style
		   Updated "sets of data item" at beginning of document
		   Checked alphabetical order of data names - moved id's
		;

		0.2.1
		1993-05-13
		;
		   Major rethinking of _entity_ data based following discussions
		   of 1993-05-10 meeting
		;

		0.2.2
		1993-05-18
		;
		   Style consistency and proof reading changes throughout
		   Make page numbers general to articles and chapters in citation
		   Added *_method to all phasing categories
		   Looped out keywords from _struct_site_ list
		   Added _atom_site_label_ definitions as per H. Berman
		   Added _struct_biol_view_ and struct_site_view_ items as per P. Bourne
		   Added _atom_sites_alt_ data items to formally handle alternative
		   conformations
		   Verified with Cyclops and RGB tools
		;

		0.2.3
		1993-05-19
		;
		   Fixed based on problems unearthed by Peter Murray-Rust and Brian McMahon
		;

		0.2.4
		1993-05-20
		;
		   DDL adjustment from down under ):-(>
		;

		0.2.5
		1993-05-20
		;
		   A general merging of updates from PMR, BMcM and SRH
		   Fixed typographical and stylistic problems a la BMcM
		;

		0.2.6
		1993-06-02
		;
		   Fixed _atom_site_ example (_entity_poly_seq_num)
		   Removed _list_link_parent from _entity_mon_atom_atom_id a
		   _entity_nonp_atom_atom_id
		   Added real APS coordinates to _atom_site_ example
		   Rewrote _atom_sites_footnote_ example
		;

		0.2.7
		1993-08-01
		;
		   Redesigned phasing_MIR definitions
		;

		0.2.8
		1993-08-03
		;
		   More work on phasing_MIR
		   Created phasing_MIR_der and phasing_MIR_der_shell categories
		;

		0.3.1
		1993-08-08
		;
		   Began implementing DDL v0.7
		;

		0.3.2
		1993-08-11
		;
		   Cleaning up of stray notes
		;

		0.3.3
		1993-08-12
		;
		   Syntax and consistency checks - SRH
		   Added _type of null for appendix items.
		;

		0.3.4
		1993-09-01
		;
		   Added _struct_conn_ptnr1_label_alt_id and
		   _struct_conn_ptnr2_label_alt_id
		   Corrected definitions for _struct_conn_ptnr2_ items
		   Added _struct_site_gen_label_alt_id
		   Fixed Cullis reference in _phasing_MIR_der_shell_R_Cullis
		   Change _database_PDB_rev_ example to _loop construction
		   Added _PDB_remark category (data items _PDB_remark_num and
		   _PDB_remark_text)
		   Added 'obsolete' to enumeration list for _database_PDB_rev_status
		   Added _database_PDB_rev_replaces data item
		;

		0.3.5
		1993-09-08
		;
		   Added missing _diffrn_orient_matrix_UB_33 (in appendix)
		   Added missing _phasing_MIR_der_shell_der_id to appropriate example
		;

		0.3.6
		1993-10-10
		;
		   Changed *_appendix to *_[mm] throughout
		   Removed 'Need example here' from _chemical_[mm]
		   Removed 'Need example here' from _chemical_conn_atom_[mm]
		   Removed 'Need example here' from _chemical_conn_bond_[mm]
		   Moved _PDB to end of all relevant data names (except _[mm])
		   Added _database_rev_record_details_PDB data name
		   Changed _refine_occupancy_limit_high to _refine_occupancy_max
		   Changed _refine_occupancy_limit_low to _refine_occupancy_min
		   Changed _refine_B_iso_limit_high to _refine_B_iso_max
		   Changed _refine_B_iso_limit_low to _refine_B_iso_min
		   Changed all definitions and examples in _refine_iso_B_ category
		   to _refine_B_iso_ equivalents
		;

		0.3.7
		1993-11-16
		;
		   Changed form of dates in _update_history to CIF style
		   Changed ? to . in examples, where appropriate
		   Added _example_detail to _refine_ls_restr_type
		   Expanded definition of _refine_ls_restr_type
		;

		0.3.8
		1993-11-30
		;
		    Moved _audit_author_, _citation_ categories to CIF core
		    Definitions and small-molecule examples removed from *_[mm]
		    sections that don't extend core categories - BMcM
		;

		0.3.9
		1993-12-02
		;
		   Deleted section summarizing categories  - PMDF
		   Returned definitions for most *_[mm] sections - PMDF
		   Added _list and  _list_level to global - PMDF
		   Changed form of dates from yy-mm-dd to yyyy-mm-dd - PMDF
		   Checked lists of data items in core, fixing some problems
		   with missing names and alphabetization - PMDF
		   Resorted some categories to correct alphabetization - PMDF
		   Changed form and definitions of _database_remark_num_PDB and
		   _database_remark_text_PDB - PMDF
		   Added data item _database_rev_replaced_by_PDB - PMDF
		   Reordered data items in _citation example - PMDF
		   Added data item _exptl_crystal_density_%_sol - PMDF
		;

		0.3.10
		1993-12-15
		;
		   Various changes following suggestions from BMcM
		   Refined definition of _atoms_site_label_atom_id - PMDF
		   Removed _atom_sites_fract_tran (moved to core) - PMDF
		   Changed _diffrn_crystal_physical_device to
		           _diffrn_crystal_support - PMDF
		   Changed _diffrn_measure_device_part to
		           _diffrn_measure_device_specific - PMDF
		   Changed _diffrn_rad_detector_part to
		           _diffrn_rad_detector_specific - PMDF
		   Changed _diffrn_rad_source_part to
		           _diffrn_rad_source_specific - PMDF
		   Changed *_par1* and *_par2* to *_ptnr* in _struct_conn* - PMDF
		   Fixed several occurrences of \&A instead of \%A - PMDF
		;

		0.3.11
		1993-12-22
		;
		   Made a number of fixes relayed by PEB from MS AND RH
		   _type of _atom_site_footnote_id (numb->char) - PMDF
		   _type of _database_rev_record_rev_num_PDB (char->numb) - PMDF
		   _type of _phasing_MIR_der_number_of_sites (char->numb) - PMDF
		    save_atom_sites_fract_tran_matrx to _matrix - PMDF
		   _type of _phasing_MIR_site_details (numb->char) - PMDF
		   _example of _struct_conf_type_reference - PMDF
		;

		0.3.12
		1993-12-23
		;
		   Broke out examples from intro sections to loop_  _item_examples.case
		   _example_detail construction - BMcM
		;

		0.3.13
		1994-01-13
		;
		   Rationalization of categories between mm and core dicts - BMcM
		   Deleted _diffrn_crystal_environment (same as core
		           _diffrn_ambient_environment) and moved other _diffrn_crystal
		           items to core - BMcM
		   Fixed typos, removed hyphenation ("be kind to ciftex") - BMcM
		   Some re-alphabetization - BMcM
		;

		0.3.14
		1994-01-26
		;
		   Lots more re-alphabetization - PMDF
		   Changed non_s to nstd throughout - PMDF
		   Changed nonp to npol throughout - PMDF
		   Removed all multiple spaces - PMDF
		   Fixed a couple of alignment problems - PMDF
		;

		0.4.1
		1994-02-04
		;
		    Major modifications of _entity_ subcategories - PMDF
		    Added angles, planes, torsion angles and chiral centers to
		    _entity_mon_ and _entity_npol_
		    Added many missing definitions
		    Added many missing examples
		;

		0.4.2
		1994-02-25
		;
		   Corrected spelling errors found by BMcM - PMDF
		;

		0.4.3
		1994-03-28
		;
		   Various changes following suggestions by IDB - PMDF
		   Changed _entity_mon_angle_value to
		           _entity_mon_angle_value_angle in example
		   Changed save_entity_npol_bond_value to
		           save_entity_npol_bond_value_dist
		   Changed nonp to npol in _entity_npol_tor_value category
		   Reworded angle _enumeration_details in _refine_ls_restr_type
		   Reworded definitions in _struct_asym_[mm] and _struct_biol_[mm]
		   Reworded definitions of _struct_conn_symmetry_*
		                           _struct_site_gen_symmetry
		                           _struct_biol_gen_symmetry
		   Split _struct_conn_symmetry_* into
		         _struct_conn_ptnr1_symmetry and
		         _struct_conn_ptnr2_symmetry
		   Split _struct_conn_role_* into
		         _struct_conn_ptnr1_role and
		         _struct_conn_ptnr2_role
		   Removed _list_link_child from _struct_conn_conn_type_id
		   Added _list_link_child to _struct_conn_type_id
		;

		0.5.1
		1994-10-10
		;
		   Implementation of Treaty of Brussels - PMDF
		   Merged CIF core dated 1994-03-01 (from BMcM) with mm dictionary
		   dated 1994-05-20.
		
		   The history records for the core dictionary are included here
		   to identify the version of the core that was merged:
		
		    _dictionary_name            cifdic.c94
		    _dictionary_version         2.0
		    _dictionary_update          1994-03-01
		    _dictionary_history
		
		      1991-05-27  Created from CIF Dictionary text. SRH
		      1991-05-30  Validated with CYCLOPS & CIF ms. SRH
		      1991-06-03  Adjustments to some definitions. SRH
		      1991-06-06  Adjustments a la B. McMahon. SRH
		      1991-06-18  Additions & some redefinitions. SRH
		      1991-07-04  Corrected 90:0 in *_detect_slit_. SRH
		      1991-09-20  Additions & some redefinitions. SRH
		      1991-09-20  Final published version. IUCr
		      1991-11-12  Add _diffrn_ambient_environment. SRH
		      1991-11-12  Allow 'c' for _atom_site_calc_flag. SRH
		      1993-02-23  Apply global_ and 'unknown' -> '?' SRH
		      1993-03-05  Changes resulting from MM dictionary. SRH
		      1993-05-20  Changes arising from new DDL commands. SRH
		      1993-08-05  Additional fine tuning pre-Beijing. SRH
		      1993-12-22  Introductory sections added to categories. BMcM
		      1993-12-22  Additional categories from mm work: _audit_author,
		                  _citation, _atom_sites_fract_tran_matrix. BMcM
		      1994-03-01  Add 'undef' to _refine_ls_hydrogen_treatment. BMcM
		      1994-03-01  Add '_publ_section_exptl_prep' and '*_refinement'. BMcM
		      1994-03-01  Add 'atom_site_aniso_ratio'. BMcM
		                          --------------
		
		   Removed all mm sections that enumeration items present in core
		   but not present in mm dictionary.
		   Fixed errors with missing trailing _'s in some category headers
		   Also unbalanced ##'s in same place
		   Removed "End of Example" statement everywhere
		   Standardized syntax for missing examples
		   Standardized syntax and style for category _definition data
		   items.  Added a bunch of ending dashed lines where they were missing.
		   
		   Merged [] and [mm] category explanation sections.  Made HIV
		   example always example 1, moved examples from core (where
		   they were different from the HIV example) to higher numbers.
		   
		   Changed data_ to save_ everywhere
		   Changed _name to _item.name everywhere
		   Added _item.mandatory_code  everywhere
		   Added save_ everywhere
		   Moved _description to top of _save frame everywhere
		   Changed _example to _item_examples.case everywhere
		   Changed _example_detail to _item_examples.detail everywhere
		   Changed _description to _item.description.description
		           everywhere
		   Removed _list yes everywhere
		   Removed _list_reference everywhere
		   Changed _enumeration_range to enumeration_limit.minimum and
		           enumeration_limit.maximum everywhere
		   
		;

		0.5.4
		1994-11-14
		;
		   Implementation of DDL 2.0.7 dictionary wide - PMDF
		   Changed _enumeration to _enumeration.code
		   Changed _enumeration_detail to _enumeration.code_detail
		   Changed _enumeration_default to _enumeration_default.code
		   Put .'s in item names (incomplete)
		   Moved _PDB back to appropriate place in item names in the
		    _database_remark_PDB_ and _database_rev_PDB_ and
		    _database_rev_record_PDB_ categories
		   Changed database_rev_PDB to database_PDB_rev
		   Changed database_remark_PDB to database_PDB_remark
		   Changed database_rev_record_PDB to database_PDB_rev_record
		   Changed category items from item to category
		   Began getting rid of *_whatever construction in category
		       and item descriptions
		   
		;

		0.5.5
		1994-11-15
		;
		   Implementation of DDL 2.0.7 dictionary wide - PMDF
		   Finished putting .'s in itme names
		   Changed _diffrn_measure_ to _diffrn_measurement.
		   Changed _diffrn_rad_ to _diffrn_radiation.
		   
		   Implemented category and id pointers for entity category.
		   Found all sorts of errors while doing this, and attempted
		   to fix them consistently.  Did not remove child data
		   Items, even though they don't have to be specified - they
		   should help keep all of this straight during the transition.
		   Some silly reformatting to ensure that data values always
		   have the first alphabetic character in column 33.
		   More silly reformatting to put each example in an example
		   loop on a separate line.
		   
		;

		0.6.1
		1994-11-21
		;
		  Changes (JDW):
		  +  Converted dictionary and dictionary_history categories.
		     Incorporated core dictionary history list into the new
		     history list in the revision 0.5.1 where the dictionary
		     merger is firsted discussed.
		;

		0.6.2
		1994-11-28
		;
		  Changes (PMDF):
		  +  Made loop_ _item.name data items into separate data items
		       This involved rewriting the definitions of most of them.
		       In doing so I continued to eliminate the a.b_* construction.
		     Added unit type of degrees.
		     Added unit type of minutes.
		     Added unit type of electrons.
		;

		0.6.3
		1994-11-30
		;
		  Changes (PMDF):
		  +  Finished conversion of units data items
		       Added a number of unit types to the table
		       Conversation table still need to be fleshed out
		     Removed _list_mandatory and changed _item_mandatory.code to yes for
		       those data items
		;

		0.6.4
		1994-12-01
		;
		  Changes (PMDF):
		  +  Began conversion of _list_link_parent items to appropriate new DDL
		       relationships
		;

		0.6.5
		1994-12-02
		;
		  Changes (PMDF):
		  +  Began implementation of new scheme for relationships in the entity
		       category
		       All entities will be treated as polymers - non-polymers will have
		         a number of monomers of 1
		       All data items in ENTITY_NPOL categories are eliminated
		       All data items in ENTITY_POLY category are moved to ENTITY
		;

		0.6.6
		1994-12-06
		;
		  Changes (PMDF):
		  +  Finished conversion of _list_link_parent items to appropriate new DDL
		       relationships
		     Filled out category_key.id items in each category
		       Had to add diffrn_refln.id item, as cannot use h k l in that category
		         (perfectly valid to measure same reflection more than once).
		       Used _diffrn_standard_refln.code in that category - this may cause a
		         problem with old files, as example file did not give this data item
		       Moved _entity_poly items back to _entity category
		       Moved _entity_poly.formula_weight to entity.formula_weight
		       Used _exptl_crystal.id in that category - this may cause a
		         problem with old files, as example file did not give this data item
		       Added _exptl_crystal_grow.crystal_id in that category
		       Added _symmetry_equiv.id in that category - this may cause a
		         problem with old files, as this is a new data item
		;

		0.6.7
		1994-12-07
		;
		  Changes (PMDF):
		  +  Created DATABASE_NEW category to solve logical problems with old DATABASE
		       category.  Need to think some more about how old data items are handled.
		     Added aliases for remaining c91 data items
		     Changed geom_angle to geom_angle.value (aliased to original name)
		     Changed geom_torsion to geom_torsion.value (aliased to original name)
		     Returned ATOM_SITE items taken out during ATOM_SITE_MM transition
		;

		0.6.8
		1994-12-08
		;
		  Changes (PMDF):
		  +  Created ATOM_SITE_ANISOTROP category to provide for ability to have
		       anisotropic data is a separate loop, if desired.
		     Checked and fixed a bunch of style things
		     Added item_units.code of degrees in data items with degrees in the
		       description but not in the ddl
		     Added item_units.code of kelvin in data items with kelvin in the
		       description but not in the ddl (and added 'in degrees kelvin' to the
		       description of those with item_units.code of kelvin but no corresponding
		       phrase in the description)
		     Added item_units.code of microseconds to _diffrn_radiation.detector_dtime
		       (added to units list at same time)
		     Added 'in minutes' to description of _diffrn_refln.elapsed_time
		     Added 'in kilopascals' to to the description of those with item_units.code
		       of kilopascals but no corresponding phrase in the description
		     Added BLOCK category
		       Added appropriate pointers (in category key, and with a data item
		         pointing to _data_block.id) in all categories that needed them
		;

		0.6.9
		1994-12-09
		;
		  Changes (PMDF):
		  +  Added _esd data items where needed
		     Rationalized descriptions for all of the coordinate data items
		;

		0.6.10
		1994-12-13
		;
		  Changes (PMDF):
		  +  Established check-list for unfinished tasks and began dealing with them
		     Added enumeration limits of 0 and 1 and enumeration default of 1.0 to
		       occupancy data items
		       Left heavy-atom maximum with an enumeration of ?
		     Added enumeration default of 1_555 to all _symmetry data items where it was
		       missing
		     Changed 'connect type' to 'interaction' in _struct_conn_type data items.
		     Filled out sub_category ddl items for cartesian coordinates, fractional
		       coordinates, cartesian coordinates esds, and Miller indices.
		;

		0.6.11
		1994-12-14
		;
		  Changes (PMDF):
		  +  Fixed R-Kraut reference
		     Changed _reflns_shell.possible_&_all to _reflns_shell.percent_possible_all
		     Changed _reflns_shell.possible_&_obs to _reflns_shell.percent_possible_obs
		     Changed _exptl_crystal.density_%_sol to _exptl_crystal.density_percent_sol
		       Included full formula for this calculation in description
		     Changed _refine_ls_restr.model _refine_ls_restr.dev_ideal
		     Changed _refine_ls_restr.target _refine_ls_restr.dev_ideal_target
		     Improved wording of all definitions in REFINE_LS_RESTR
		     Explained sums in _reflns_shell.Rmerge_I_obs and related data items
		;

		0.6.12
		1994-12-15
		;
		  Changes (PMDF):
		  +  Changed _enumeration_default.code to _item_default.value
		     Changed _enumeration_default.value to _item_default.value
		     Changed _enumeration.code to _item_enumeration.value
		     Changed _enumeration.detail to _item_enumeration.detail
		     Changed _enumeration.case to _item_enumeration.value
		     Changed _enumeration_limit.maximum to _item_range.maximum
		     Changed _enumeration_limit.minimum to _item_range.minimum
		     Checked that matrix were properly labeled as either rw_rowwise or just
		       plan rowwise.
		     Reworded matrix descriptions for consistency.
		     Got rid of the last of the a.b_* constructions in descriptions
		     Added cell_length, cell_length_esd, cell_angle and cell_angle_esd
		       subcategories
		     Changed special_details to details for core items - original names retained
		       in aliases
		     Added atom_site.id
		     Added mm_atom_site_label subcategory
		     Commented out _atom_site.label_component until it can be dealt with
		       properly
		     Changed 'SIF' to 'data block' in a number of descriptions.
		;

		0.6.13
		1994-12-16
		;
		  Changes (PMDF):
		  +  Added data item _refln.R_free_status
		     Added data item _reflns.R_free_details
		     Changed _refine_ls_shell.reflns to refine_ls_shell.number_obs
		     Added _refine_ls_shell.number_R_free
		     Added _refine_ls_shell.number_all
		     Added _refine_ls_shell.R_factor_R_free
		     Added _refine_ls_shell.wR_factor_R_free
		     Tidied up the count and R-factor descriptions in REFINE_LS_SHELL
		     Added appropriate item_related names to the R-factors in REFINE_LS_SHELL
		     Changed 'count' to 'number' in several data names
		     Changed _reflns.number_total to _reflns.number_all
		     Changed _reflns.number_observed to _reflns.number.obs
		     Added _refine.ls_R_factor_R_free
		     Added _refine.ls_wR_factor_R_free
		     Edited descriptions of the other R-factor data items in the REFINE
		       category to conform to the style in REFINE_LS_SHELL
		     Re-alphabetized the things I changed yesterday from special_details to
		       details - I had forgotten to do that yesterday
		;

		0.6.14
		1994-12-19
		;
		  Changes (PMDF):
		  +  Changed refine.ls_number_reflns to refine.ls_number_reflns_obs
		     Added refine.ls_number_reflns_all
		     Added refine.ls_number_reflns_R_free
		     Changed _refln.observed_status to refln.status
		       Expanded enumeration list to include resolution limits and R-free flag
		       Rewrote definition
		       Eliminated refln.R_free_status
		     Changed _refine_ls_shell.number_all to _refine_ls_shell.number_reflns_all
		     Changed _refine_ls_shell.number_obs to _refine_ls_shell.number_reflns_obs
		     Changed _refine_ls_shell.number_R_free to
		             _refine_ls_shell.number_reflns_R_free
		     Added PHASING category
		     Filled in and reformatted units conversion table
		;

		0.7.1
		1994-12-19
		;
		  Changes (JDW):
		  +  First pass through SIFLIB checking tools.  Corrected syntax errors and
		     missing parent references.
		;

		0.7.2
		1994-12-20
		;
		  Changes (PMDF):
		  +  Merged JDW changes with version 0.6.12
		       Changed _item_type.code of numb to either int or float
		       Changed _item_description.description to category.description where
		         appropriate
		       Fixed a bunch of pure syntax errors
		       Removed 'refln_scale_group' from list of category groups.
		       Changed _refln_scale_group_code to _refln.scale_group_code somewhere
		       Changed REFLN_SCALE_GROUP_CODE to _refln.scale_group_code somewhere
		       Reformatted CATEGORY_GROUP_LIST items to match style of other
		         header categories
		       Ensures that all _category data items obey they rule of first
		         alphabetic character is column 34 (most didn't before this check)
		       Removed _item_related stuff from _atom_site.aniso_U[1][1] (at the
		         rest) data items, and added wording to description that these
		         items are only there for compliance via the alias (but left in
		         the one _item_related thing that made the matrix element data item
		         alternate exclusive to the full matrix data item
		       Added language about compliance to _atom_sites.cartn_tran_matrix
		       Added language about compliance to _diffrn_orient_matrix.UB
		       Added language about compliance to _diffrn_reflns.transf_matrix
		       Removed matrix element data items for _atom_sites.fract_tran_matrix -
		         this wasn't in c91 and so doesn't need aliasing
		;

		0.7.3
		1994-12-22
		;
		  Changes (PMDF):
		  +  Fixed things turned up by JDW checking of 0.7.2
		       Couple of small typos
		       Added angstroms_cubed to units list and conversion tables
		     Added _phasing_MIR_site.atom_type_symbol and added this reference to the
		       table until _atom_type.symbol
		     Added _entity_mon_atom.substruct_code
		     Began adding STRUCT_MON_PROT, but this is not yet complete
		;

		0.7.4
		1995-01-12
		;
		  Changes (PMDF):
		  +  Finished working on STRUCT_MON_PROT category
		     Added STRUCT_MON_DETAILS category
		     Added STRUCT_MON_PROT_CIS category
		     Added STRUCT_NCS_ENS category
		     Added STRUCT_NCS_ENS_OPER category
		     Added STRUCT_NCS_DOM category
		     Added STRUCT_NCS_DOM_GEN category
		     Added equations to definitions of _phasing_MIR_der_shell.fom and
		       _phasing_MIR_shell.fom
		     Added REFINE_HIST category
		;

		0.7.5
		1995-01-13
		;
		  Changes (PMDF):
		  +  Provided for sequence microheterogeneity by making _entity_poly_seq.mon_id
		       part of the category key and by adding the data item
		       _entity_poly_seq.hetero as a flag
		     Added ENTITY_POLY_SEQ_DIF category - this meant adjusting some pointer
		       in referenced data items.
		     Added _entity_mon_atom.alt_atom_id.
		     Added COMP_PROG category
		     Removed non-c91 COMPUTING data items (phasing averaging, MAD, MIR and MR)
		;

		0.7.6
		1995-01-17
		;
		  Changes (PMDF):
		  +  Added ENTITY_SRC_NAT category
		     Added ENTITY_SRC_GEN category
		     Added ENTITY_NAM_COM category
		     Added ENTITY_NAM_SYS category
		     Added _entity.src_method data item
		     Moved other entity data items to new categories as appropriate
		;

		0.7.7
		1995-01-18
		;
		  Changes (PMDF):
		  +  Added PHASING_MIR_REFLN category
		;

		0.7.8
		1995-01-25
		;
		  Changes (PMDF):
		  +  Added _entity_mon.type, _entity_mon.number_atoms_all,
		       _entity_mon.number_atoms_nh, _entity_mon.one_letter_code
		     Added _entity_mon_angle.value_angle_esd, _entity_mon_angle.value_dist_esd,
		       _entity_mon_bond.value_dist_esd
		     Added _entity_mon_atom.type_energy, but since this is intended to be a
		       pointer to a category (_atom_type_energy) that doesn't exist yet, have
		       left it commented out
		     Added _entity_mon_chir.volume_three, _entity_mon_chir.volume_three_esd and
		       _entity_mon_chir.volume_flag
		     Added _entity_mon_plane.number_atoms_all, _entity_mon_plane.number_atoms_nh
		     Added _entity_mon_chir.number_atoms_all, _entity_mon_chir.number_atoms_nh
		     Added _entity_mon_chir_atom.dev
		     Added _entity_mon_tor_value.angle_esd, _entity_mon_tor_value.dist_esd
		     Added ENTITY_LINK category
		     Added ENTITY_LINK_ANGLE category
		     Added ENTITY_LINK_BOND category
		  Changes (HB et al.):
		  +  Added STRUCT_MON_NUCL category
		  Changes (PMDF):
		  +  Added label links from STRUCT_MON_NUCL to rest of dictionary
		     Added label links from STRUCT_MON_PROT as well (forget them initially)
		;

		0.7.9
		1995-01-30
		;
		  Changes (PMDF):
		  +  Fixed syntax errors unearthed by checking of JW and PDB
		;

		0.7.10
		1995-02-03
		;
		  Changes (PMDF):
		  +  Removed loop_ construction from loop_ or order one, except not for
		       category examples and not for parent/child loops
		     Standardized style of yes/no enumeration lists
		     Made style of all enumeration lists more standard (still not happy here)
		     Standardized style of examples
		     Standardized style of references in definitions
		     Began standardizing style of equations in definitions
		;

		0.7.11
		1995-02-07
		;
		  Changes (PMDF):
		  +  Finished standardizing style of equations in definitions
		     Moved ITEM_TYPE_LIST to bottom of dictionary
		     Moved ITEM_UNITS_LIST to bottom of dictionary
		     Moved ITEM_STRUCTURE_LIST to bottom of dictionary
		     Moved DICTIONARY_HISTORY to bottom of dictionary (it will come back up
		       to the top with version 1.0.0)
		     Rewrote dictionary header comments to reflect this dictionary
		;

		0.7.12
		1995-02-09
		;
		  Changes (JDW):
		  +  Changed _atom_site.label_res_id to _atom_site.label_comp_id which is
		     a child of _chem_comp.id.
		  +  Changed all children items named label_res_id to label_comp_id
		  +  Changed descriptions of many label_comp_id to reference correct
		     parent item. (_atom_site.label_comp_id rather than comp_comp.id).
		  +  Changed ENTITY_MON to CHEM_COMP and removed polymer component specific
		     terminology.
		  +  Changed ENTITY_LINK to CHEM_LINK and removed polymer component specific
		     terminology.
		  +  Added data type for yyyy-mm-dd and applied this where appropriate.
		  +  Added chem_comp_group and chem_link_group to the category group list.
		  +  Added '_' prefix to all data item save frame names.
		;

		0.7.13
		1995-04-20
		;
		  Changes (PMDF):
		  +  Changed all matrices back to element by element representation.
		  +  Reworded definitions of B and U matrices to clarify alternate exclusive
		       relationship
		  +  Changed 'miller' to 'Miller' in some definitions, but left it 'miller' in
		       data values.
		  +  Changed 'CIF' to 'data bock' where appropriate.
		  +  Made changes according to notes from last Rutgers meeting.  Mostly this is
		       clearer wording of definitions.
		       Made formal Ref: for scattering factors.
		       Changed atom_site.description to atom_site.details
		       Expanded definitions for the components of the atom site label.
		       Added disclaimer to some records in ATOM_SITE and ATOM_SITES categories.
		       Changed _atom_type.analytical_mass_% to
		         _atom_type.analytical_mass_percent
		       Expanded definition of AUDIT category
		       Added separate esd data items to examples in CELL category
		       Added real formula in definition of _cell.volume
		       Moved disclaimer to the top in CHEMICAL categories
		       Changed enumeration to example in _chem_comp.one_letter_code
		       Changed _phasing_MIR_refln.F_sigma to _phasing_MIR_refln.F_meas_sigma
		         and adjusted definition to style of other esd definitions.  Added type
		         condition esd to _phasing_MIR_refln.F_meas
		       Changed refln.observed_status to refln.status in example
		       Changed _refln.F_sigma to _refln.F_meas_sigma and adjusted definition to
		         style of other esd definitions.  Added type condition esd to
		         _refln.F_meas
		;

		0.7.14
		1995-05-03
		;
		  Changes (PMDF):
		  +  Fixed definitions of _phasing_MIR_refln.index_k and
		       _phasing_MIR_refln.index_l
		;

		0.7.15
		1995-05-18
		;
		  Changes (PMDF):
		  +  Added DDL linking data names that are value to the data names that are
		       esds of those values
		     Changed _geom_bond.distance to _geom_bond.dist and _geom_bond.distance_esd
		       to _geom_bond.dist_esd
		     Changed _geom_contact.distance to _geom_contact.dist and
		       _geom_contact.distance_esd to _geom_contact.dist_esd
		     Changed _cell_measurement.temperature to _cell_measurement.temp and
		       _cell_measurement.temperature_esd to _cell_measurement.temp_esd
		     Changed _diffrn.ambient_temperature to _diffrn.ambient_temp and
		       _diffrn.ambient_temperature_esd to _diffrn.ambient_temp_esd
		;

		0.7.16
		1995-05-18
		;
		  Changes (PMDF):
		  +  Added _item.name DDL to those data items that didn't have it
		     Wrote program to check that the added names were all correct
		       Fixed problems that turned up (including one missing . in
		       _diffrn_radiation_detector_details
		;

		0.7.17
		1995-05-22
		;
		  Changes (PMDF):
		  +  Added _phasing_MIR_refln.F_meas_au and _phasing_MIR_refln.F_meas_au_sigma
		       and adjusted appropriate _item.related DDL
		     Added _refln.F_meas_au and _refln.F_meas_au_sigma and adjusted as above
		     Added _phasing_MIR_refln.F_calc_au and adjusted as above
		     Added _refln.F_calc_au and adjusted as above
		     Added _refln.A_calc_au and adjusted as above
		     Added _refln.B_calc_au and adjusted as above
		     Added _refln.A_meas_au and adjusted as above
		     Added _refln.B_meas_au and adjusted as above
		     Changed _item_related.function_code from 'replace' to
		       'alternate_exclusive' in database_2 data items
		     Added _item_related DDL to appropriate _database data items
		;

		0.7.18
		1995-07-20
		;
		  Changes (JDW):
		    + Added '_struct_biol_gen.symmetry' to the key on struct_biol_gen.
		    + Changed category block to entry.
		    + Added     _dictionary.datablock_id
		    + Replace publ_group and journal_group with category group named iucr_group
		    + Added category group named pdb_group
		    + Removed all the _atom_site.label references and repointed any
		      references to this item to _atom_site.id.
		    + Added optional atom identifiers to all of the GEOM categories.
		    + Added translation vector to transformations in ATOM_SITES
		    + Created subcategories for matrices and vectors
		    + Moved _struct.keywords to a new category STRUCT_KEYWORDS
		    + Added pointer to exptl_crystal.id as part of key in
		      category EXPTL_CRYSTAL_GROW_COMP.
		    + Restructured DATABASE_PDB_REMARK category
		    + Changed alternate_exclusive to replaces and replacedby in
		      DATABASE and DATABASE_2
		    + Restructured examples in _chem_comp.one_letter_code ...
		    + Added data item _chem_comp.three_letter_code
		    + Made atom_site.label_alt_id and its children an optional item
		    + Changed item names _atom_sites.frac_tran_* _atom_site.frac_transf_*
		      and _atom_sites.cartn_tran_* _atom_site.cartn_transf_*
		    + Changed the key of ATOM_SITE_ANISOTROP to _atom_site_anisotrop.id
		    + Added all of the GEOM category atom label items to their appropriate
		      parent data items.
		    + 'arbitrary' added to list of item_units_list.code's
		    + Fixed conflicting mandatory codes...
		;

		0.7.19
		1995-07-23
		;
		  Changes (JDW & PMDF):
		    + Minor corrections in sheet example and version update.
		    + Removed illegal characters from data item names.
		      Changed any "/" in data item names to "_over_".
		;

		0.7.20
		1995-08-02
		;
		  Changes (PMDF):
		    + Enforced 80 character per line limit throughout.
		    + Realphabetized _geom_angle.value and _geom_angle.value_esd.
		    + Realphabetized _geom_torsion.value and _geom_torsion.value_esd.
		    + Removed trailing blanks.
		    + Fixed a couple of problems with missing terminal '.
		;

		0.7.21
		1995-08-08
		;
		  Changes (PMDF):
		    + Added _citation_author.ordinal and updated examples to reflect this
		        addition.
		    + Changed _item.mandatory_code for _citation_author.name to 'yes'.
		    + First pass at checking the dictionary for spelling - lots of little
		        changes in lots of places.
		    + Removed many occurrences of 'with with' in definitions.
		;

		0.7.22
		1995-08-09
		;
		  Changes (PMDF):
		    + Added definitions for _chem_link_angle.link_id and 
		        _chem_link_bond.link_id
		    + Straighted out spacing inconsistencies with _item.mandatory_code
		    + Another quick pass at spell checking
		;

		0.7.23
		1995-08-10
		;
		  Changes (PMDF):
		    + Changed _struct_sheet_gen.label_seq_id to _struct_site_gen.label_seq_id
		        in _atom_site.label_seq_id tree
		    + Removed duplicate entry of _phasing_MIR.entry_id in _entry.id tree
		    + Removed alias in definitionof _refln.A_meas_au
		    + Removed _item.category_id from
		        _chem_link.type_comp_1
		        _chem_link.type_comp_2
		        _phasing_mad_clust.expt_id
		        _phasing_mad_set.clust_id
		        _phasing_mad_set.expt_id
		        _phasing_mad_set.set_id
		        _phasing_mad_ratio.expt_id
		        _phasing_mad_ratio.clust_id
		        _phasing_mad_ratio.wavelength_1
		        _phasing_mad_ratio.wavelength_2
		    + Removed _item_type.code from most of the above (it wasn't there in all
		        of them).
		    + Added _item.mandatory_code to _phasing_mir_der.der_set_id
		    + Corrected _item.name for _phasing_mad_ratio.wavelength_2
		;

		0.7.24
		1995-08-21
		;
		  Changes (PMDF):
		    + Corrected category.id for data items in the DIFFRN_STANDARDS category
		    + Corrected category.id for data items in the PHASING_MAD_EXPT category
		    + Corrected category.id for selected data items in the PHASING_SET 
		        category
		    + Corrected alias for _atom_site.thermal_displace_type
		    + Introduced alias of _atom_site_aniso_label for _atom_site_anistrop.id
		    + Introduced alias of _atom_site_aniso_type_symbol for
		        _atom_site_anisotrop.type_symbol
		;

		0.7.25
		1995-08-31
		;
		  Changes (PMDF):
		    + Eliminated duplicate line in _entry_id parent/child table
		    + Changed the three occurrences of _item_type.code text to char
		        _atom_sites_alt.details
		        _atom_sites_alt_ens.details
		        _database_PDB_remark.text
		    + Fixed Klyne and Prelog reference in GEOM_TORSION category description
		    + Added data item _chem_comp_chir.atom_config
		    + Added hyphen in non-crystallographic in definition sof
		         _struct_ncs_ens.point_group
		    + Changed Data Base to Database when referring to the CSD
		    + Fixed four occurrances of 'the the' in definitions
		    + Added _item_range.maximum and _item_range.minimum DDL items to 
		         _refine.ls_abs_structure_Flack and removed discussion of limits from
		         the definition.
		    + Changed two occurances of 'will be' to 'are' in the definition of
		         _entity.type.
		    + Changed ENTITY_NPOL to CHEM_COMP in definition of _entity.type.
		    + Changes ATOM to HETATM for APS coordinates in Example 1 for the 
		          ATOM_SITE category
		    + Corrected _item.category_id for _struct_mon_details.prot_cis.
		    + Corrected _item.category_id for _refine_hist.details.
		    + Rewrote header comments to emphasize use of the mmCIF listserver as the
		      forum for the dictionary review process.
		;

		0.7.26
		1995-09-25
		;
		  Changes (PMDF):
		    + Put single quotes around 5HVP in those examples where they were missing.
		    + Fixed registration of '5VHP' in examples.
		    + Fixed typos in definition of _diffrn_measurement.device_specific.
		    + Added _item.name loop and parent-child tree to _chem_comp.type
		    + Fixed _item.name for _phasing_mir_der.der_set_id
		    + Fixed _item.name for _phasing_mir_der.native_set_id
		    + Added _phasing_mir_der_refln.set_id to _item.name loops and parent-child
		        tree of _phasing_set.id
		    + Fixed two misspellings of reference (refence).
		;

		0.7.27
		1995-09-27
		;
		  Changes (JDW & SH):
		    + Added _item_aliases.dictionary and _item_aliases.version to all
		      alias items.  
		    + Added several missing aliases from cifdic.C94.
		    + Added a few missing data type codes in chem_link_*
		    + Modified all _item_range items to reflect the correction in 
		      DDL 2.1.1.  Checked all of the boundary conditions on ranges.
		    + Made corrections in virtually all of the regular expressions.
		    + Added data types 'ucode' and 'uchar'.  These are case insensitive 
		      character types for words and single line strings, respectively.
		      The regular expressions for these items will match characters
		      of upper and lower case but the primitive type is uchar so
		      all comparisons are performed in upper case.  This avoids
		      problems with case, where case is really not important.  
		    + Reviewed all items with character data types and made the following
		      changes (hopefully uniformly):
		       -  Data items with single word enumerates were set to type 'ucode'.
		       -  Data items with multi word enumerates were set to type 'uchar'.
		       -  Any item which could potentially exceed 80 characters was
		          set to type text.  
		       -  Items which are restricted to single words were set to type 'code'.
		       -  Items which are short strings which may not span lines were
		          set to type 'char'.
		    + Moved aliases for anisotropic temperature factors from category
		      ATOM_SITE to ATOM_SITE_ANISOTROP
		    + Added category DATABASE_PDB_MATRIX to hold the SCALE and ORIGX
		      matrices/vectors.  
		    + Modified the defintions of data types 'char1' and 'char3' to 
		      permit leading '+' to indicate a modification. 
		    + Checked dictionary with SIFLIB and returned to Paula ...
		;

		0.7.28
		1995-10-06
		;
		  Changes (PMDF):
		    + Removed loop from category example for DATABASE_2
		    + Fixed data names in category example for STRUCT_KEYWORDS
		    + Rewrote enumeration list for _struct_conf_type.id 
		    + Removed references to chemical_formula.appendix and replaced them with
		      reference to the CHEMICAL_FORMULA category description
		    + Added data items _chem_comp.formula and _chem_comp.formula_weight
		    + Changed _chem_link_angle.atom_1_atom_id to _chem_link_angle.atom_id_1
		    + Changed _chem_link_angle.atom_2_atom_id to _chem_link_angle.atom_id_2
		    + Changed _chem_link_angle.atom_3_atom_id to _chem_link_angle.atom_id_3
		    + Changed _chem_link_bond.atom_1_atom_id to _chem_link_bond.atom_id_1
		    + Changed _chem_link_bond.atom_2_atom_id to _chem_link_bond.atom_id_2
		    + Realphabetized to accomodation the above changes
		    + Added CHEM_LINK_CHIR category
		    + Added CHEM_LINK_CHIR_ATOM category
		    + Added CHEM_LINK_PLANE category
		    + Added CHEM_LINK_PLANE_ATOM category
		    + Added CHEM_LINK_TOR category
		    + Added CHEM_LINK_TOR_VALUE category
		    + Added entries to parent/child table for _chem_link.id for reflect the
		        addition of the new categories.
		    + Added Engh and Huber/Priestle examples to CHEM_LINK_BOND and
		        CHEM_LINK_ANGLE
		    + Realphabetized categories in PHASING_MAD section
		  Changes (JDW):
		    + Added _item_type.code's for _chem_link_chir*.atom_id and
		      _chem_link_tor.atom_id_*.  
		;



save__atom_site.aniso_B[1][1].

_item_description.description

;              
The [1][1] element of the anisotropic thermal displacement
               matrix Bij, which appears in the structure factor term as:

               T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site.aniso_B[1][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_B[1][1]_esd'
		'associated_esd'

		'_atom_site.aniso_U[1][1]'
		'conversion_constant'

		'_atom_site_anisotrop.U[1][1]'
		'conversion_constant'

		'_atom_site.aniso_U[1][1]'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[1][1]'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[1][1]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site.aniso_B[1][1]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site.aniso_B[1][1].
;


_item.name		'_atom_site.aniso_B[1][1]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_B[1][1]'
		'associated_value'

		'_atom_site.aniso_U[1][1]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.U[1][1]_esd'
		'conversion_constant'

		'_atom_site.aniso_U[1][1]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[1][1]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[1][1]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site.aniso_B[1][2].

_item_description.description

;              
The [1][2] element of the anisotropic thermal displacement
               matrix Bij, which appears in the structure factor term as:

               T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site.aniso_B[1][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_B[1][2]_esd'
		'associated_esd'

		'_atom_site.aniso_U[1][2]'
		'conversion_constant'

		'_atom_site_anisotrop.U[1][2]'
		'conversion_constant'

		'_atom_site.aniso_U[1][2]'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[1][2]'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[1][2]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site.aniso_B[1][2]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site.aniso_B[1][2].
;


_item.name		'_atom_site.aniso_B[1][2]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_B[1][2]'
		'associated_value'

		'_atom_site.aniso_U[1][2]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.U[1][2]_esd'
		'conversion_constant'

		'_atom_site.aniso_U[1][2]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[1][2]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[1][2]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site.aniso_B[1][3].

_item_description.description

;              
The [1][3] element of the anisotropic thermal displacement
               matrix Bij, which appears in the structure factor term as:

               T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site.aniso_B[1][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_B[1][3]_esd'
		'associated_esd'

		'_atom_site.aniso_U[1][3]'
		'conversion_constant'

		'_atom_site_anisotrop.U[1][3]'
		'conversion_constant'

		'_atom_site.aniso_U[1][3]'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[1][3]'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[1][3]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site.aniso_B[1][3]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site.aniso_B[1][3].
;


_item.name		'_atom_site.aniso_B[1][3]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_B[1][3]'
		'associated_value'

		'_atom_site.aniso_U[1][3]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.U[1][3]_esd'
		'conversion_constant'

		'_atom_site.aniso_U[1][3]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[1][3]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[1][3]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site.aniso_B[2][2].

_item_description.description

;              
The [2][2] element of the anisotropic thermal displacement
               matrix Bij, which appears in the structure factor term as:

               T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site.aniso_B[2][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_B[2][2]_esd'
		'associated_esd'

		'_atom_site.aniso_U[2][2]'
		'conversion_constant'

		'_atom_site_anisotrop.U[2][2]'
		'conversion_constant'

		'_atom_site.aniso_U[2][2]'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[2][2]'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[2][2]'
		'alternate_exclusive'


_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site.aniso_B[2][2]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site.aniso_B[2][2].
;


_item.name		'_atom_site.aniso_B[2][2]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_B[2][2]'
		'associated_value'

		'_atom_site.aniso_U[2][2]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.U[2][2]_esd'
		'conversion_constant'

		'_atom_site.aniso_U[2][2]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[2][2]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[2][2]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site.aniso_B[2][3].

_item_description.description

;              
The [2][3] element of the anisotropic thermal displacement
               matrix Bij, which appears in the structure factor term as:

               T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site.aniso_B[2][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_B[2][3]_esd'
		'associated_esd'

		'_atom_site.aniso_U[2][3]'
		'conversion_constant'

		'_atom_site_anisotrop.U[2][3]'
		'conversion_constant'

		'_atom_site.aniso_U[2][3]'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[2][3]'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[2][3]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site.aniso_B[2][3]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site.aniso_B[2][3].
;


_item.name		'_atom_site.aniso_B[2][3]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_B[2][3]'
		'associated_value'

		'_atom_site.aniso_U[2][3]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.U[2][3]_esd'
		'conversion_constant'

		'_atom_site.aniso_U[2][3]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[2][3]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[2][3]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site.aniso_B[3][3].

_item_description.description

;              
The [3][3] element of the anisotropic thermal displacement
               matrix Bij, which appears in the structure factor term as:

               T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site.aniso_B[3][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_B[3][3]_esd'
		'associated_esd'

		'_atom_site.aniso_U[3][3]'
		'conversion_constant'

		'_atom_site_anisotrop.U[3][3]'
		'conversion_constant'

		'_atom_site.aniso_U[3][3]'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[3][3]'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[3][3]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site.aniso_B[3][3]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site.aniso_B[3][3].
;


_item.name		'_atom_site.aniso_B[3][3]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_B[3][3]'
		'associated_value'

		'_atom_site.aniso_U[3][3]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.U[3][3]_esd'
		'conversion_constant'

		'_atom_site.aniso_U[3][3]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[3][3]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[3][3]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site.aniso_ratio.

_item_description.description

;              
Ratio of the maximum to minimum principal axes of
               displacement (thermal) ellipsoids.
;


_item.name		'_atom_site.aniso_ratio'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_related.related_name	'_atom_site_anisotrop.ratio'

_item_related.function_code	'alternate_exclusive'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		1.0

		1.0
		1.0


_item_type.code		float


save__atom_site.aniso_U[1][1].

_item_description.description

;              
The [1][1] element of the standard anisotropic atomic
               displacement matrix Uij, which appears in the structure
               factor term:

               T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site.aniso_U[1][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_U[1][1]_esd'
		'associated_esd'

		'_atom_site.aniso_B[1][1]'
		'conversion_constant'

		'_atom_site_anisotrop.B[1][1]'
		'conversion_constant'

		'_atom_site.aniso_B[1][1]'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[1][1]'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[1][1]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site.aniso_U[1][1]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site.aniso_U[1][1].
;


_item.name		'_atom_site.aniso_U[1][1]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_U[1][1]'
		'associated_value'

		'_atom_site.aniso_B[1][1]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.B[1][1]_esd'
		'conversion_constant'

		'_atom_site.aniso_B[1][1]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[1][1]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[1][1]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site.aniso_U[1][2].

_item_description.description

;              
The [1][2] element of the standard anisotropic atomic
               displacement matrix Uij, which appears in the structure
               factor term:

               T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site.aniso_U[1][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_U[1][2]_esd'
		'associated_esd'

		'_atom_site.aniso_B[1][2]'
		'conversion_constant'

		'_atom_site_anisotrop.B[1][2]'
		'conversion_constant'

		'_atom_site.aniso_B[1][2]'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[1][2]'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[1][2]'
		'alternate_exclusive'


_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site.aniso_U[1][2]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site.aniso_U[1][2].
;


_item.name		'_atom_site.aniso_U[1][2]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_U[1][2]'
		'associated_value'

		'_atom_site.aniso_B[1][2]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.B[1][2]_esd'
		'conversion_constant'

		'_atom_site.aniso_B[1][2]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[1][2]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[1][2]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site.aniso_U[1][3].

_item_description.description

;              
The [1][3] element of the standard anisotropic atomic
               displacement matrix Uij, which appears in the structure
               factor term:

               T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site.aniso_U[1][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_U[1][3]_esd'
		'associated_esd'

		'_atom_site.aniso_B[1][3]'
		'conversion_constant'

		'_atom_site_anisotrop.B[1][3]'
		'conversion_constant'

		'_atom_site.aniso_B[1][3]'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[1][3]'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[1][3]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site.aniso_U[1][3]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site.aniso_U[1][3].
;


_item.name		'_atom_site.aniso_U[1][3]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_U[1][3]'
		'associated_value'

		'_atom_site.aniso_B[1][3]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.B[1][3]_esd'
		'conversion_constant'

		'_atom_site.aniso_B[1][3]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[1][3]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[1][3]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site.aniso_U[2][2].

_item_description.description

;              
The [2][2] element of the standard anisotropic atomic
               displacement matrix Uij, which appears in the structure
               factor term:

               T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site.aniso_U[2][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_U[2][2]_esd'
		'associated_esd'

		'_atom_site.aniso_B[2][2]'
		'conversion_constant'

		'_atom_site_anisotrop.B[2][2]'
		'conversion_constant'

		'_atom_site.aniso_B[2][2]'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[2][2]'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[2][2]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site.aniso_U[2][2]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site.aniso_U[2][2].
;


_item.name		'_atom_site.aniso_U[2][2]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_U[2][2]'
		'associated_value'

		'_atom_site.aniso_B[2][2]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.B[2][2]_esd'
		'conversion_constant'

		'_atom_site.aniso_B[2][2]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[2][2]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[2][2]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site.aniso_U[2][3].

_item_description.description

;              
The [2][3] element of the standard anisotropic atomic
               displacement matrix Uij, which appears in the structure
               factor term:

               T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site.aniso_U[2][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_U[2][3]_esd'
		'associated_esd'

		'_atom_site.aniso_B[2][3]'
		'conversion_constant'

		'_atom_site_anisotrop.B[2][3]'
		'conversion_constant'

		'_atom_site.aniso_B[2][3]'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[2][3]'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[2][3]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site.aniso_U[2][3]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site.aniso_U[2][3].
;


_item.name		'_atom_site.aniso_U[2][3]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_U[2][3]'
		'associated_value'

		'_atom_site.aniso_B[2][3]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.B[2][3]_esd'
		'conversion_constant'

		'_atom_site.aniso_B[2][3]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[2][3]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[2][3]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site.aniso_U[3][3].

_item_description.description

;              
The [3][3] element of the standard anisotropic atomic
               displacement matrix Uij, which appears in the structure
               factor term:

               T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site.aniso_U[3][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_U[3][3]_esd'
		'associated_esd'

		'_atom_site.aniso_B[3][3]'
		'conversion_constant'

		'_atom_site_anisotrop.B[3][3]'
		'conversion_constant'

		'_atom_site.aniso_B[3][3]'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[3][3]'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[3][3]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site.aniso_U[3][3]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site.aniso_U[3][3].
;


_item.name		'_atom_site.aniso_U[3][3]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.aniso_U[3][3]'
		'associated_value'

		'_atom_site.aniso_B[3][3]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.B[3][3]_esd'
		'conversion_constant'

		'_atom_site.aniso_B[3][3]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[3][3]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[3][3]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site.attached_hydrogens.

_item_description.description

;              
The number of hydrogen atoms attached to the atom at this site
               excluding any H atoms for which coordinates (measured or
               calculated) are given.
;


_item.name		'_atom_site.attached_hydrogens'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_attached_hydrogens'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	0

loop_

	_item_range.maximum
	_item_range.minimum

		4
		4

		4
		0

		0
		0


_item_type.code		int

loop_

	_item_examples.case
	_item_examples.detail

		2
		'water oxygen'

		1
		'hydroxyl oxygen'

		4
		'ammonium nitrogen'



save__atom_site.B_iso_or_equiv.

_item_description.description

;              
Isotropic temperature factor parameter, or equivalent isotropic
               temperature factor, B(equiv), calculated from anisotropic
               temperature factor parameters.

               B(equiv) = (1/3) sumi { sumj (Bij a*i a*j Ai.Aj) }

               A   = the real space cell lengths
               a*  = the reciprocal space cell lengths
               Bij = 8 pi^2^ Uij

               Ref:  Fischer, R X and Tillmanns, E (1988). Acta Cryst. C44,
                     775-776.
;


_item.name		'_atom_site.B_iso_or_equiv'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_B_iso_or_equiv'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.B_iso_or_equiv_esd'
		'associated_esd'

		'_atom_site.U_iso_or_equiv'
		'conversion_constant'


_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site.B_iso_or_equiv_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site.B_iso_or_equiv.
;


_item.name		'_atom_site.B_iso_or_equiv_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.B_iso_or_equiv'
		'associated_value'

		'_atom_site.U_iso_or_equiv_esd'
		'conversion_constant'


_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site.calc_attached_atom.

_item_description.description

;              
The _atom_site.id  of the atom site to which the 'geometry-
               calculated' atom site is attached.
;


_item.name		'_atom_site.calc_attached_atom'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_calc_attached_atom'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__atom_site.calc_flag.

_item_description.description

;              
A standard code to signal if the site data has been determined
               by diffraction data or calculated from the geometry of
               surrounding sites, or has been assigned dummy coordinates. The
               abbreviation 'c' may be used in place of 'calc'.
;


_item.name		'_atom_site.calc_flag'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_calc_flag'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	d

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		d
		'determined from diffraction measurements'

		calc
		'calculated from molecular geometry'

		c
		'abbreviation for "calc"'

		dum
		'dummy site with meaningless coordinates'



save__atom_site.cartn_x.

_item_description.description

;              
The x coordinate of the atom site position specified as
               orthogonal Angstroms.  The orthogonal Cartesian axes are related
               to the cell axes as specified by the description given in
               _atom_sites.cartn_transform_axes.
;


_item.name		'_atom_site.cartn_x'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cartesian_coordinate'

_item_aliases.alias_name	'_atom_site_cartn_x'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_atom_site.cartn_y'

		'_atom_site.cartn_z'


_item_related.related_name	'_atom_site.cartn_x_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms'


save__atom_site.cartn_x_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site.cartn_x.
;


_item.name		'_atom_site.cartn_x_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cartesian_coordinate_esd'

_item_default.value	0.0

loop_

	_item_dependent.dependent_name

		'_atom_site.cartn_y_esd'

		'_atom_site.cartn_z_esd'


_item_related.related_name	'_atom_site.cartn_x'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms'


save__atom_site.cartn_y.

_item_description.description

;              
The y coordinate of the atom site position specified as
               orthogonal Angstroms.  The orthogonal Cartesian axes are related
               to the cell axes as specified by the description given in
               _atom_sites.cartn_transform_axes.
;


_item.name		'_atom_site.cartn_y'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cartesian_coordinate'

_item_aliases.alias_name	'_atom_site_cartn_y'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_atom_site.cartn_x'

		'_atom_site.cartn_z'


_item_related.related_name	'_atom_site.cartn_y_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms'


save__atom_site.cartn_y_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site.cartn_y.
;


_item.name		'_atom_site.cartn_y_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cartesian_coordinate_esd'

_item_default.value	0.0

loop_

	_item_dependent.dependent_name

		'_atom_site.cartn_x_esd'

		'_atom_site.cartn_z_esd'


_item_related.related_name	'_atom_site.cartn_y'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms'


save__atom_site.cartn_z.

_item_description.description

;              
The z coordinate of the atom site position specified as
               orthogonal Angstroms.  The orthogonal Cartesian axes are related
               to the cell axes as specified by the description given in
               _atom_sites.cartn_transform_axes.
;


_item.name		'_atom_site.cartn_z'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cartesian_coordinate'

_item_aliases.alias_name	'_atom_site_cartn_z'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_atom_site.cartn_x'

		'_atom_site.cartn_y'


_item_related.related_name	'_atom_site.cartn_z_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms'


save__atom_site.cartn_z_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site.cartn_z.
;


_item.name		'_atom_site.cartn_z_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cartesian_coordinate_esd'

_item_default.value	0.0

loop_

	_item_dependent.dependent_name

		'_atom_site.cartn_x_esd'

		'_atom_site.cartn_y_esd'


_item_related.related_name	'_atom_site.cartn_z'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms'


save__atom_site.constraints.

_item_description.description

;              
A description of the constraints applied to parameters at this
               site during refinement. See also _atom_site.refinement_flags
               and _refine_ls_number_constraints.
;


_item.name		'_atom_site.constraints'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_constraints'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char

_item_examples.case	'pop=1.0-pop(Zn3)'


save__atom_site.details.

_item_description.description

;              
A description of special aspects of this site. See also
               _atom_site.refinement_flags.
;


_item.name		'_atom_site.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_description'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'Ag/Si disordered'


save__atom_site.disorder_group.

_item_description.description

;              
A code to link disordered atom sites of a group that exist
               simultaneously in the crystal structure.

               *** This data item would not in general be used in a
               macromolecular data block. ***
;


_item.name		'_atom_site.disorder_group'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_disorder_group'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	'.'

_item_type.code		char

_item_examples.case	'A'


save__atom_site.fract_x.

_item_description.description

;              
The x coordinate of the atom site position specified as a
               fraction of _cell.length_a.
;


_item.name		'_atom_site.fract_x'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'fractional_coordinate'

_item_aliases.alias_name	'_atom_site_fract_x'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_atom_site.fract_y'

		'_atom_site.fract_z'


_item_related.related_name	'_atom_site.fract_x_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd


save__atom_site.fract_x_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site.fract_x.
;


_item.name		'_atom_site.fract_x_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'fractional_coordinate_esd'

_item_default.value	0.0

loop_

	_item_dependent.dependent_name

		'_atom_site.fract_y_esd'

		'_atom_site.fract_z_esd'


_item_related.related_name	'_atom_site.fract_x'

_item_related.function_code	'associated_value'

_item_type.code		float


save__atom_site.fract_y.

_item_description.description

;              
The y coordinate of the atom site position specified as a
               fraction of _cell.length_b.
;


_item.name		'_atom_site.fract_y'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'fractional_coordinate'

_item_aliases.alias_name	'_atom_site_fract_y'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_atom_site.fract_x'

		'_atom_site.fract_z'


_item_related.related_name	'_atom_site.fract_y_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd


save__atom_site.fract_y_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site.fract_y.
;


_item.name		'_atom_site.fract_y_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'fractional_coordinate_esd'

_item_default.value	0.0

loop_

	_item_dependent.dependent_name

		'_atom_site.fract_x_esd'

		'_atom_site.fract_z_esd'


_item_related.related_name	'_atom_site.fract_y'

_item_related.function_code	'associated_value'

_item_type.code		float


save__atom_site.fract_z.

_item_description.description

;              
The z coordinate of the atom site position specified as a
               fraction of _cell.length_c.
;


_item.name		'_atom_site.fract_z'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'fractional_coordinate'

_item_aliases.alias_name	'_atom_site_fract_z'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_atom_site.fract_x'

		'_atom_site.fract_y'


_item_related.related_name	'_atom_site.fract_z_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd


save__atom_site.fract_z_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site.fract_z.
;


_item.name		'_atom_site.fract_z_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'fractional_coordinate_esd'

_item_default.value	0.0

loop_

	_item_dependent.dependent_name

		'_atom_site.fract_x_esd'

		'_atom_site.fract_y_esd'


_item_related.related_name	'_atom_site.fract_z'

_item_related.function_code	'associated_value'

_item_type.code		float


save__atom_site.group_PDB.

_item_description.description

;              
The group of atoms to which the _atom_site. belongs.  This
               data item is provided for compatibility with the original Protein
               Data Bank format, and only for that purpose.
;


_item.name		'_atom_site.group_PDB'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char

loop_

	_item_enumeration.value

		ATOM

		HETATM



save__atom_site.id.

_item_description.description

;              
The value of _atom_site.id must uniquely identify a record in the
               ATOM_SITE list.

               Note that this item need not be a number;  it can be any unique
               identifier.

               This data item was introduced to facilitate compatibility between
               small molecule and macromolecular files.  In the small molecule
               files, _atom_site_label is the identifier for the atom.  In the
               macromolecular files, the atom identifier is the aggregate of
               _atom_site.label_alt_id, _atom_site.label_asym_id,
               _atom_site.label_atom_id, _atom_site.label_comp_id and
               atom_site.label_seq_id.  For the two types of files to be
               compatible, a formal identifier for the category had to be
               introduced that was independent of the different modes of
               identifying atoms.  For compatibility with older files,
               _atom_site_label is aliased to _atom_site.id.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_atom_site.id'
		atom_site
		yes

		'_atom_site_anisotrop.id'
		atom_site_anisotrop
		yes

		'_geom_angle.atom_site_id_1'
		geom_angle
		yes

		'_geom_angle.atom_site_id_2'
		geom_angle
		yes

		'_geom_angle.atom_site_id_3'
		geom_angle
		yes

		'_geom_bond.atom_site_id_1'
		geom_bond
		yes

		'_geom_bond.atom_site_id_2'
		geom_bond
		yes

		'_geom_contact.atom_site_id_1'
		geom_contact
		yes

		'_geom_contact.atom_site_id_2'
		geom_contact
		yes

		'_geom_torsion.atom_site_id_1'
		geom_torsion
		yes

		'_geom_torsion.atom_site_id_2'
		geom_torsion
		yes

		'_geom_torsion.atom_site_id_3'
		geom_torsion
		yes

		'_geom_torsion.atom_site_id_4'
		geom_torsion
		yes


_item_aliases.alias_name	'_atom_site_label'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site_anisotrop.id'
		'_atom_site.id'

		'_geom_angle.atom_site_id_1'
		'_atom_site.id'

		'_geom_angle.atom_site_id_2'
		'_atom_site.id'

		'_geom_angle.atom_site_id_3'
		'_atom_site.id'

		'_geom_bond.atom_site_id_1'
		'_atom_site.id'

		'_geom_bond.atom_site_id_2'
		'_atom_site.id'

		'_geom_contact.atom_site_id_1'
		'_atom_site.id'

		'_geom_contact.atom_site_id_2'
		'_atom_site.id'

		'_geom_torsion.atom_site_id_1'
		'_atom_site.id'

		'_geom_torsion.atom_site_id_2'
		'_atom_site.id'

		'_geom_torsion.atom_site_id_3'
		'_atom_site.id'

		'_geom_torsion.atom_site_id_4'
		'_atom_site.id'


_item_type.code		code

loop_

	_item_examples.case

		'5'

		'C12'

		'Ca3g28'

		'Fe3+17'

		'H*251'

		'boron2a'

		'C_a_phe_83_a_0'

		'Zn_Zn_301_A_0'



save__atom_site.label_seq_id.

_item_description.description

;              
A component of the macromolecular identifier for this atom site.

               Note that this is not necessarily a number, that the values do
               not have to be positive, and that the value does not have to
               correspond to the value of _atom_site.entity_seq_num.  The value
               of _atom_site.entity_seq_num is required to be a sequential list
               of positive integers.

               The author may assign values to _atom_site.label_seq_id in any
               way they choose.  For instance, the values may be used to relate
               this structure to a numbering scheme in a homologous structure,
               including sequence gaps or insertion codes.  Alternatively, a
               scheme may to used for a truncated polymer that maintains the
               numbering scheme of the full length polymer.  In all cases, the
               scheme used here must match the scheme used in the publication
               that describes the structure.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_atom_site.label_seq_id'
		atom_site
		no

		'_geom_angle.atom_site_label_seq_id_1'
		geom_angle
		no

		'_geom_angle.atom_site_label_seq_id_2'
		geom_angle
		no

		'_geom_angle.atom_site_label_seq_id_3'
		geom_angle
		no

		'_geom_bond.atom_site_label_seq_id_1'
		geom_bond
		no

		'_geom_bond.atom_site_label_seq_id_2'
		geom_bond
		no

		'_geom_contact.atom_site_label_seq_id_1'
		geom_contact
		no

		'_geom_contact.atom_site_label_seq_id_2'
		geom_contact
		no

		'_geom_torsion.atom_site_label_seq_id_1'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_seq_id_2'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_seq_id_3'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_seq_id_4'
		geom_torsion
		no

		'_struct_conf.beg_label_seq_id'
		struct_conf
		yes

		'_struct_conf.end_label_seq_id'
		struct_conf
		yes

		'_struct_conn.ptnr1_label_seq_id'
		struct_conn
		yes

		'_struct_conn.ptnr2_label_seq_id'
		struct_conn
		yes

		'_struct_mon_nucl.label_seq_id'
		struct_mon_nucl
		yes

		'_struct_mon_prot.label_seq_id'
		struct_mon_prot
		yes

		'_struct_mon_prot_cis.label_seq_id'
		struct_mon_prot_cis
		yes

		'_struct_ncs_dom_gen.beg_label_seq_id'
		struct_ncs_dom_gen
		yes

		'_struct_ncs_dom_gen.end_label_seq_id'
		struct_ncs_dom_gen
		yes

		'_struct_sheet_hbond.range_1_beg_label_seq_id'
		struct_sheet_hbond
		yes

		'_struct_sheet_hbond.range_1_end_label_seq_id'
		struct_sheet_hbond
		yes

		'_struct_sheet_hbond.range_2_beg_label_seq_id'
		struct_sheet_hbond
		yes

		'_struct_sheet_hbond.range_2_end_label_seq_id'
		struct_sheet_hbond
		yes

		'_struct_sheet_range.beg_label_seq_id'
		struct_sheet_range
		yes

		'_struct_sheet_range.end_label_seq_id'
		struct_sheet_range
		yes

		'_struct_site_gen.label_seq_id'
		struct_site_gen
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_geom_angle.atom_site_label_seq_id_1'
		'_atom_site.label_seq_id'

		'_geom_angle.atom_site_label_seq_id_2'
		'_atom_site.label_seq_id'

		'_geom_angle.atom_site_label_seq_id_3'
		'_atom_site.label_seq_id'

		'_geom_bond.atom_site_label_seq_id_1'
		'_atom_site.label_seq_id'

		'_geom_bond.atom_site_label_seq_id_2'
		'_atom_site.label_seq_id'

		'_geom_contact.atom_site_label_seq_id_1'
		'_atom_site.label_seq_id'

		'_geom_contact.atom_site_label_seq_id_2'
		'_atom_site.label_seq_id'

		'_geom_torsion.atom_site_label_seq_id_1'
		'_atom_site.label_seq_id'

		'_geom_torsion.atom_site_label_seq_id_2'
		'_atom_site.label_seq_id'

		'_geom_torsion.atom_site_label_seq_id_3'
		'_atom_site.label_seq_id'

		'_geom_torsion.atom_site_label_seq_id_4'
		'_atom_site.label_seq_id'

		'_struct_conf.beg_label_seq_id'
		'_atom_site.label_seq_id'

		'_struct_conf.end_label_seq_id'
		'_atom_site.label_seq_id'

		'_struct_conn.ptnr1_label_seq_id'
		'_atom_site.label_seq_id'

		'_struct_conn.ptnr2_label_seq_id'
		'_atom_site.label_seq_id'

		'_struct_mon_nucl.label_seq_id'
		'_atom_site.label_seq_id'

		'_struct_mon_prot.label_seq_id'
		'_atom_site.label_seq_id'

		'_struct_mon_prot_cis.label_seq_id'
		'_atom_site.label_seq_id'

		'_struct_ncs_dom_gen.beg_label_seq_id'
		'_atom_site.label_seq_id'

		'_struct_ncs_dom_gen.end_label_seq_id'
		'_atom_site.label_seq_id'

		'_struct_sheet_hbond.range_1_beg_label_seq_id'
		'_atom_site.label_seq_id'

		'_struct_sheet_hbond.range_1_end_label_seq_id'
		'_atom_site.label_seq_id'

		'_struct_sheet_hbond.range_2_beg_label_seq_id'
		'_atom_site.label_seq_id'

		'_struct_sheet_hbond.range_2_end_label_seq_id'
		'_atom_site.label_seq_id'

		'_struct_sheet_range.beg_label_seq_id'
		'_atom_site.label_seq_id'

		'_struct_sheet_range.end_label_seq_id'
		'_atom_site.label_seq_id'

		'_struct_site_gen.label_seq_id'
		'_atom_site.label_seq_id'


_item_sub_category.id	'mm_atom_site_label'

_item_type.code		char


save__atom_site.occupancy.

_item_description.description

;              
The fraction of the atom type present at this site.
               The sum of the occupancies of all the atom types at this site
               may not significantly exceed 1.0 unless it is a dummy site.
;


_item.name		'_atom_site.occupancy'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_occupancy'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	1.0

loop_

	_item_range.maximum
	_item_range.minimum

		1.0
		1.0

		1.0
		0.0

		0.0
		0.0


_item_related.related_name	'_atom_site.occupancy_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd


save__atom_site.occupancy_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site.occupancy.
;


_item.name		'_atom_site.occupancy_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_related.related_name	'_atom_site.occupancy'

_item_related.function_code	'associated_value'

_item_type.code		float


save__atom_site.refinement_flags.

_item_description.description

;              
A concatenated series of single-letter codes which indicate the
               refinement restraints or constraints applied to this site.
;


_item.name		'_atom_site.refinement_flags'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_refinement_flags'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		.
		'no refinement constraints'

		S
		'special position constraint on site'

		G
		'rigid group refinement of site'

		R
		'riding atom site attached to non-riding atom'

		D
		'distance or angle restraint on site'

		T
		'thermal displacement constraints'

		U
		'Uiso or Uij restraint (rigid bond)'

		P
		'partial occupancy constraint'



save__atom_site.restraints.

_item_description.description

;              
A description of restraints applied to specific parameters at
               this site during refinement. See also
               _atom_site.refinement_flags and _refine.ls_number_restraints.
;


_item.name		'_atom_site.restraints'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_restraints'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'restrained to planar ring'


save__atom_site.symmetry_multiplicity.

_item_description.description

;              
The multiplicity of a site due to the space-group symmetry as is
               given in International Tables for Crystallography, Vol. A (1987).
;


_item.name		'_atom_site.symmetry_multiplicity'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_symmetry_multiplicity'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		192
		192

		192
		1

		1
		1


_item_type.code		int


save__atom_site.thermal_displace_type.

_item_description.description

;              
A standard code used to describe the type of atomic displacement
               parameters used for the site.
;


_item.name		'_atom_site.thermal_displace_type'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_thermal_displace_type'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		Uani
		'anisotropic Uij'

		Uiso
		'isotropic U'

		Uovl
		'overall U'

		Umpe
		'multipole expansion U'

		Bani
		'anisotropic Bij'

		Biso
		'isotropic B'

		Bovl
		'overall B'



save__atom_site.U_iso_or_equiv.

_item_description.description

;              
Isotropic atomic displacement parameter, or equivalent isotropic
               atomic  displacement parameter, U(equiv), calculated from
               anisotropic atomic displacement  parameters.

               U(equiv) = (1/3) sumi { sumj (Uij a*i a*j Ai.Aj) }

               A  = the real space cell lengths
               a* = the reciprocal space cell lengths

               Ref:  Fischer, R X and Tillmanns, E (1988). Acta Cryst. C44,
                     775-776.
;


_item.name		'_atom_site.U_iso_or_equiv'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_U_iso_or_equiv'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		10.0
		10.0

		10.0
		0.0

		0.0
		0.0


loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.U_iso_or_equiv_esd'
		'associated_esd'

		'_atom_site.B_iso_or_equiv'
		'conversion_constant'


_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site.U_iso_or_equiv_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site.U_iso_or_equiv.
;


_item.name		'_atom_site.U_iso_or_equiv_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site.U_iso_or_equiv'
		'associated_value'

		'_atom_site.B_iso_or_equiv_esd'
		'conversion_constant'


_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site.Wyckoff_symbol.

_item_description.description

;              
The Wyckoff symbol (letter) as listed in the space-group section
               of International Tables for Crystallography, Vol. A (1987).
;


_item.name		'_atom_site.Wyckoff_symbol'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_Wyckoff_symbol'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__atom_site_anisotrop.B[1][1].

_item_description.description

;              
The [1][1] element of the anisotropic thermal displacement
               matrix Bij, which appears in the structure factor term as:

               T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site_anisotrop.B[1][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_aniso_B_11'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.B[1][1]_esd'
		'associated_esd'

		'_atom_site.aniso_U[1][1]'
		'conversion_constant'

		'_atom_site_anisotrop.U[1][1]'
		'conversion_constant'

		'_atom_site.aniso_B[1][1]'
		'alternate_exclusive'

		'_atom_site.aniso_U[1][1]'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[1][1]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.B[1][1]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site_anisotrop.B[1][1].
;


_item.name		'_atom_site_anisotrop.B[1][1]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.B[1][1]'
		'associated_value'

		'_atom_site.aniso_U[1][1]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.U[1][1]_esd'
		'conversion_constant'

		'_atom_site.aniso_B[1][1]_esd'
		'alternate_exclusive'

		'_atom_site.aniso_U[1][1]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[1][1]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.B[1][2].

_item_description.description

;              
The [1][2] element of the anisotropic thermal displacement
               matrix Bij, which appears in the structure factor term as:

               T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site_anisotrop.B[1][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_aniso_B_12'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.B[1][2]_esd'
		'associated_esd'

		'_atom_site.aniso_U[1][2]'
		'conversion_constant'

		'_atom_site_anisotrop.U[1][2]'
		'conversion_constant'

		'_atom_site.aniso_B[1][2]'
		'alternate_exclusive'

		'_atom_site.aniso_U[1][2]'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[1][2]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.B[1][2]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site_anisotrop.B[1][2].
;


_item.name		'_atom_site_anisotrop.B[1][2]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.B[1][2]'
		'associated_value'

		'_atom_site.aniso_U[1][2]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.U[1][2]_esd'
		'conversion_constant'

		'_atom_site.aniso_B[1][2]_esd'
		'alternate_exclusive'

		'_atom_site.aniso_U[1][2]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[1][2]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.B[1][3].

_item_description.description

;              
The [1][3] element of the anisotropic thermal displacement
               matrix Bij, which appears in the structure factor term as:

               T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site_anisotrop.B[1][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_aniso_B_13'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.B[1][3]_esd'
		'associated_esd'

		'_atom_site.aniso_U[1][3]'
		'conversion_constant'

		'_atom_site_anisotrop.U[1][3]'
		'conversion_constant'

		'_atom_site.aniso_B[1][3]'
		'alternate_exclusive'

		'_atom_site.aniso_U[1][3]'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[1][3]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.B[1][3]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site_anisotrop.B[1][3].
;


_item.name		'_atom_site_anisotrop.B[1][3]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.B[1][3]'
		'associated_value'

		'_atom_site.aniso_U[1][3]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.U[1][3]_esd'
		'conversion_constant'

		'_atom_site.aniso_B[1][3]_esd'
		'alternate_exclusive'

		'_atom_site.aniso_U[1][3]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[1][3]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.B[2][2].

_item_description.description

;              
The [2][2] element of the anisotropic thermal displacement
               matrix Bij, which appears in the structure factor term as:

               T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site_anisotrop.B[2][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.B[2][2]_esd'
		'associated_esd'

		'_atom_site.aniso_U[2][2]'
		'conversion_constant'

		'_atom_site_anisotrop.U[2][2]'
		'conversion_constant'

		'_atom_site.aniso_B[2][2]'
		'alternate_exclusive'

		'_atom_site.aniso_U[2][2]'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[2][2]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.B[2][2]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site_anisotrop.B[2][2].
;


_item.name		'_atom_site_anisotrop.B[2][2]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.B[2][2]'
		'associated_value'

		'_atom_site.aniso_U[2][2]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.U[2][2]_esd'
		'conversion_constant'

		'_atom_site.aniso_B[2][2]_esd'
		'alternate_exclusive'

		'_atom_site.aniso_U[2][2]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[2][2]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.B[2][3].

_item_description.description

;              
The [2][3] element of the anisotropic thermal displacement
               matrix Bij, which appears in the structure factor term as:

               T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site_anisotrop.B[2][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_aniso_B_23'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.B[2][3]_esd'
		'associated_esd'

		'_atom_site.aniso_U[2][3]'
		'conversion_constant'

		'_atom_site_anisotrop.U[2][3]'
		'conversion_constant'

		'_atom_site.aniso_B[2][3]'
		'alternate_exclusive'

		'_atom_site.aniso_U[2][3]'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[2][3]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.B[2][3]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site_anisotrop.B[2][3].
;


_item.name		'_atom_site_anisotrop.B[2][3]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.B[2][3]'
		'associated_value'

		'_atom_site.aniso_U[2][3]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.U[2][3]_esd'
		'conversion_constant'

		'_atom_site.aniso_B[2][3]_esd'
		'alternate_exclusive'

		'_atom_site.aniso_U[2][3]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[2][3]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.B[3][3].

_item_description.description

;              
The [3][3] element of the anisotropic thermal displacement
               matrix Bij, which appears in the structure factor term as:

               T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site_anisotrop.B[3][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_aniso_B_33'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.B[3][3]_esd'
		'associated_esd'

		'_atom_site.aniso_U[3][3]'
		'conversion_constant'

		'_atom_site_anisotrop.U[3][3]'
		'conversion_constant'

		'_atom_site.aniso_B[3][3]'
		'alternate_exclusive'

		'_atom_site.aniso_U[3][3]'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[3][3]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.B[3][3]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site_anisotrop.B[3][3].
;


_item.name		'_atom_site_anisotrop.B[3][3]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.B[3][3]'
		'associated_value'

		'_atom_site.aniso_U[3][3]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.U[3][3]_esd'
		'conversion_constant'

		'_atom_site.aniso_B[3][3]_esd'
		'alternate_exclusive'

		'_atom_site.aniso_U[3][3]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.U[3][3]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.id.

_item_description.description

;              
This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;


_item.name		'_atom_site_anisotrop.id'

_item.mandatory_code	yes

_item_aliases.alias_name	'_atom_site_aniso_label'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'


save__atom_site_anisotrop.ratio.

_item_description.description

;              
Ratio of the maximum to minimum principal axes of
               displacement (thermal) ellipsoids.
;


_item.name		'_atom_site_anisotrop.ratio'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		1.0

		1.0
		1.0


_item_related.related_name	'_atom_site.aniso_ratio'

_item_related.function_code	'alternate_exclusive'

_item_type.code		float


save__atom_site_anisotrop.U[1][1].

_item_description.description

;              
The [1][1] element of the standard anisotropic atomic
               displacement matrix Uij, which appears in the structure
               factor term:

               T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site_anisotrop.U[1][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_aniso_U_11'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.U[1][1]_esd'
		'associated_esd'

		'_atom_site.aniso_B[1][1]'
		'conversion_constant'

		'_atom_site_anisotrop.B[1][1]'
		'conversion_constant'

		'_atom_site.aniso_B[1][1]'
		'alternate_exclusive'

		'_atom_site.aniso_U[1][1]'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[1][1]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.U[1][1]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site_anisotrop.U[1][1].
;


_item.name		'_atom_site_anisotrop.U[1][1]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.U[1][1]'
		'associated_value'

		'_atom_site.aniso_B[1][1]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.B[1][1]_esd'
		'conversion_constant'

		'_atom_site.aniso_B[1][1]_esd'
		'alternate_exclusive'

		'_atom_site.aniso_U[1][1]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[1][1]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.U[1][2].

_item_description.description

;              
The [1][2] element of the standard anisotropic atomic
               displacement matrix Uij, which appears in the structure
               factor term:

               T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site_anisotrop.U[1][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_aniso_U_12'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.U[1][2]_esd'
		'associated_esd'

		'_atom_site.aniso_B[1][2]'
		'conversion_constant'

		'_atom_site_anisotrop.B[1][2]'
		'conversion_constant'

		'_atom_site.aniso_B[1][2]'
		'alternate_exclusive'

		'_atom_site.aniso_U[1][2]'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[1][2]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.U[1][2]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site_anisotrop.U[1][2].
;


_item.name		'_atom_site_anisotrop.U[1][2]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.U[1][2]'
		'associated_value'

		'_atom_site.aniso_B[1][2]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.B[1][2]_esd'
		'conversion_constant'

		'_atom_site.aniso_B[1][2]_esd'
		'alternate_exclusive'

		'_atom_site.aniso_U[1][2]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[1][2]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.U[1][3].

_item_description.description

;              
The [1][3] element of the standard anisotropic atomic
               displacement matrix Uij, which appears in the structure
               factor term:

               T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site_anisotrop.U[1][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_aniso_U_13'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.U[1][3]_esd'
		'associated_esd'

		'_atom_site.aniso_B[1][3]'
		'conversion_constant'

		'_atom_site_anisotrop.B[1][3]'
		'conversion_constant'

		'_atom_site.aniso_B[1][3]'
		'alternate_exclusive'

		'_atom_site.aniso_U[1][3]'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[1][3]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.U[1][3]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site_anisotrop.U[1][3].
;


_item.name		'_atom_site_anisotrop.U[1][3]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.U[1][3]'
		'associated_value'

		'_atom_site.aniso_B[1][3]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.B[1][3]_esd'
		'conversion_constant'

		'_atom_site.aniso_B[1][3]_esd'
		'alternate_exclusive'

		'_atom_site.aniso_U[1][3]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[1][3]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.U[2][2].

_item_description.description

;              
The [2][2] element of the standard anisotropic atomic
               displacement matrix Uij, which appears in the structure
               factor term:

               T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site_anisotrop.U[2][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_aniso_U_22'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.U[2][2]_esd'
		'associated_esd'

		'_atom_site.aniso_B[2][2]'
		'conversion_constant'

		'_atom_site_anisotrop.B[2][2]'
		'conversion_constant'

		'_atom_site.aniso_B[2][2]'
		'alternate_exclusive'

		'_atom_site.aniso_U[2][2]'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[2][2]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.U[2][2]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site_anisotrop.U[2][2].
;


_item.name		'_atom_site_anisotrop.U[2][2]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.U[2][2]'
		'associated_value'

		'_atom_site.aniso_B[2][2]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.B[2][2]_esd'
		'conversion_constant'

		'_atom_site.aniso_B[2][2]_esd'
		'alternate_exclusive'

		'_atom_site.aniso_U[2][2]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[2][2]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.U[2][3].

_item_description.description

;              
The [2][3] element of the standard anisotropic atomic
               displacement matrix Uij, which appears in the structure
               factor term:

               T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site_anisotrop.U[2][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_aniso_U_23'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.U[2][3]_esd'
		'associated_esd'

		'_atom_site.aniso_B[2][3]'
		'conversion_constant'

		'_atom_site_anisotrop.B[2][3]'
		'conversion_constant'

		'_atom_site.aniso_B[2][3]'
		'alternate_exclusive'

		'_atom_site.aniso_U[2][3]'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[2][3]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.U[2][3]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site_anisotrop.U[2][3].
;


_item.name		'_atom_site_anisotrop.U[2][3]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.U[2][3]'
		'associated_value'

		'_atom_site.aniso_B[2][3]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.B[2][3]_esd'
		'conversion_constant'

		'_atom_site.aniso_B[2][3]_esd'
		'alternate_exclusive'

		'_atom_site.aniso_U[2][3]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[2][3]_esd'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.U[3][3].

_item_description.description

;              
The [3][3] element of the standard anisotropic atomic
               displacement matrix Uij, which appears in the structure
               factor term:

               T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places.  Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;


_item.name		'_atom_site_anisotrop.U[3][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_site_aniso_U_33'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.U[3][3]_esd'
		'associated_esd'

		'_atom_site.aniso_B[3][3]'
		'conversion_constant'

		'_atom_site_anisotrop.B[3][3]'
		'conversion_constant'

		'_atom_site.aniso_B[3][3]'
		'alternate_exclusive'

		'_atom_site.aniso_U[3][3]'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[3][3]'
		'alternate_exclusive'


_item_sub_category.id	'matrix'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_squared'


save__atom_site_anisotrop.U[3][3]_esd.

_item_description.description

;              
The estimated standard deviation of _atom_site_anisotrop.U[3][3].
;


_item.name		'_atom_site_anisotrop.U[3][3]_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_related.related_name
	_item_related.function_code

		'_atom_site_anisotrop.U[3][3]'
		'associated_value'

		'_atom_site.aniso_B[3][3]_esd'
		'conversion_constant'

		'_atom_site_anisotrop.B[3][3]_esd'
		'conversion_constant'

		'_atom_site.aniso_B[3][3]_esd'
		'alternate_exclusive'

		'_atom_site.aniso_U[3][3]_esd'
		'alternate_exclusive'

		'_atom_site_anisotrop.B[3][3]_esd'
		'alternate_exclusive'


_item_type.code		float

_item_units.code	'angstroms_squared'


save__atom_sites.cartn_transf_matrix[1][1].

_item_description.description

;              
The [1][1] element of the 3x3 matrix and used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.cartn_transf_vector[].

               |11 12 13|    x                |1|      x'
               |21 22 23|  ( y ) fractional + |2| =  ( y' )  Cartesian
               |31 32 33|    z                |3|      z'
;


_item.name		'_atom_sites.cartn_transf_matrix[1][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_sites_cartn_tran_matrix_11'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	matrix

_item_type.code		float


save__atom_sites.cartn_transf_matrix[1][2].

_item_description.description

;              
The [1][2] element of the 3x3 matrix and used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.cartn_transf_vector[].

               |11 12 13|    x                |1|      x'
               |21 22 23|  ( y ) fractional + |2| =  ( y' )  Cartesian
               |31 32 33|    z                |3|      z'
;


_item.name		'_atom_sites.cartn_transf_matrix[1][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_sites_cartn_tran_matrix_12'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	matrix

_item_type.code		float


save__atom_sites.cartn_transf_matrix[1][3].

_item_description.description

;              
The [1][3] element of the 3x3 matrix and used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.cartn_transf_vector[].

               |11 12 13|    x                |1|      x'
               |21 22 23|  ( y ) fractional + |2| =  ( y' )  Cartesian
               |31 32 33|    z                |3|      z'
;


_item.name		'_atom_sites.cartn_transf_matrix[1][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_sites_cartn_tran_matrix_13'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	matrix

_item_type.code		float


save__atom_sites.cartn_transf_matrix[2][1].

_item_description.description

;              
The [2][1] element of the 3x3 matrix and used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.cartn_transf_vector[].

               |11 12 13|    x                |1|      x'
               |21 22 23|  ( y ) fractional + |2| =  ( y' )  Cartesian
               |31 32 33|    z                |3|      z'
;


_item.name		'_atom_sites.cartn_transf_matrix[2][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_sites_cartn_tran_matrix_21'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	matrix

_item_type.code		float


save__atom_sites.cartn_transf_matrix[2][2].

_item_description.description

;              
The [2][2] element of the 3x3 matrix and used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.cartn_transf_vector[].

               |11 12 13|    x                |1|      x'
               |21 22 23|  ( y ) fractional + |2| =  ( y' )  Cartesian
               |31 32 33|    z                |3|      z'
;


_item.name		'_atom_sites.cartn_transf_matrix[2][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_sites_cartn_tran_matrix_22'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	matrix

_item_type.code		float


save__atom_sites.cartn_transf_matrix[2][3].

_item_description.description

;              
The [2][3] element of the 3x3 matrix and used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.cartn_transf_vector[].

               |11 12 13|    x                |1|      x'
               |21 22 23|  ( y ) fractional + |2| =  ( y' )  Cartesian
               |31 32 33|    z                |3|      z'
;


_item.name		'_atom_sites.cartn_transf_matrix[2][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_sites_cartn_tran_matrix_23'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	matrix

_item_type.code		float


save__atom_sites.cartn_transf_matrix[3][1].

_item_description.description

;              
The [3][1] element of the 3x3 matrix and used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.cartn_transf_vector[].

               |11 12 13|    x                |1|      x'
               |21 22 23|  ( y ) fractional + |2| =  ( y' )  Cartesian
               |31 32 33|    z                |3|      z'
;


_item.name		'_atom_sites.cartn_transf_matrix[3][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_sites_cartn_tran_matrix_31'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	matrix

_item_type.code		float


save__atom_sites.cartn_transf_matrix[3][2].

_item_description.description

;              
The [3][2] element of the 3x3 matrix and used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.cartn_transf_vector[].

               |11 12 13|    x                |1|      x'
               |21 22 23|  ( y ) fractional + |2| =  ( y' )  Cartesian
               |31 32 33|    z                |3|      z'
;


_item.name		'_atom_sites.cartn_transf_matrix[3][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_sites_cartn_tran_matrix_32'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	matrix

_item_type.code		float


save__atom_sites.cartn_transf_matrix[3][3].

_item_description.description

;              
The [3][3] element of the 3x3 matrix and used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.cartn_transf_vector[].

               |11 12 13|    x                |1|      x'
               |21 22 23|  ( y ) fractional + |2| =  ( y' )  Cartesian
               |31 32 33|    z                |3|      z'
;


_item.name		'_atom_sites.cartn_transf_matrix[3][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_sites_cartn_tran_matrix_33'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	matrix

_item_type.code		float


save__atom_sites.cartn_transf_vector[1].

_item_description.description

;              
The [1] element of the 3 element vector and used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The rotation matrix is defined in
               _atom_sites.cartn_transf_matrix[][].

               |11 12 13|    x                |1|      x'
               |21 22 23|  ( y ) fractional + |2| =  ( y' )  Cartesian
               |31 32 33|    z                |3|      z'
;


_item.name		'_atom_sites.cartn_transf_vector[1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float

_item_default.value	0.0

_item_sub_category.id	vector


save__atom_sites.cartn_transf_vector[2].

_item_description.description

;              
The [2] element of the 3 element vector and used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The rotation matrix is defined in
               _atom_sites.cartn_transf_matrix[][].

               |11 12 13|    x                |1|      x'
               |21 22 23|  ( y ) fractional + |2| =  ( y' )  Cartesian
               |31 32 33|    z                |3|      z'
;


_item.name		'_atom_sites.cartn_transf_vector[2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float

_item_default.value	0.0

_item_sub_category.id	vector


save__atom_sites.cartn_transf_vector[3].

_item_description.description

;              
The [3] element of the 3 element vector and used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The rotation matrix is defined in
               _atom_sites.cartn_transf_matrix[][].

               |11 12 13|    x                |1|      x'
               |21 22 23|  ( y ) fractional + |2| =  ( y' )  Cartesian
               |31 32 33|    z                |3|      z'
;


_item.name		'_atom_sites.cartn_transf_vector[3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float

_item_default.value	0.0

_item_sub_category.id	vector


save__atom_sites.cartn_transform_axes.

_item_description.description

;              
A description of the relative alignment of the crystal cell axes
               to the  Cartesian orthogonal axes as applied in the
               transformation matrix _atom_sites.cartn_tran_matrix.
;


_item.name		'_atom_sites.cartn_transform_axes'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_sites_cartn_transform_axes'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'a parallel to x; b in the plane of y & z'


save__atom_sites.frac_transf_matrix[1][1].

_item_description.description

;              
The [1][1] element of the 3x3 matrix used to transform Cartesian
               coordinates in the ATOM_SITE category to fractional coordinates
               in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.frac_transf_vector[].

               |11 12 13|    x               |1|      x'
               |21 22 23|  ( y ) Cartesian + |2| =  ( y' ) fractional
               |31 32 33|    z               |3|      z'
;


_item.name		'_atom_sites.frac_transf_matrix[1][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	matrix

_item_type.code		float


save__atom_sites.frac_transf_matrix[1][2].

_item_description.description

;              
The [1][2] element of the 3x3 matrix used to transform Cartesian
               coordinates in the ATOM_SITE category to fractional coordinates
               in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.frac_transf_vector[].

               |11 12 13|    x               |1|      x'
               |21 22 23|  ( y ) Cartesian + |2| =  ( y' ) fractional
               |31 32 33|    z               |3|      z'
;


_item.name		'_atom_sites.frac_transf_matrix[1][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	matrix

_item_type.code		float


save__atom_sites.frac_transf_matrix[1][3].

_item_description.description

;              
The [1][3] element of the 3x3 matrix used to transform Cartesian
               coordinates in the ATOM_SITE category to fractional coordinates
               in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.frac_transf_vector[].

               |11 12 13|    x               |1|      x'
               |21 22 23|  ( y ) Cartesian + |2| =  ( y' ) fractional
               |31 32 33|    z               |3|      z'
;


_item.name		'_atom_sites.frac_transf_matrix[1][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	matrix

_item_type.code		float


save__atom_sites.frac_transf_matrix[2][1].

_item_description.description

;              
The [2][1] element of the 3x3 matrix used to transform Cartesian
               coordinates in the ATOM_SITE category to fractional coordinates
               in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.frac_transf_vector[].

               |11 12 13|    x               |1|      x'
               |21 22 23|  ( y ) Cartesian + |2| =  ( y' ) fractional
               |31 32 33|    z               |3|      z'
;


_item.name		'_atom_sites.frac_transf_matrix[2][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	matrix

_item_type.code		float


save__atom_sites.frac_transf_matrix[2][2].

_item_description.description

;              
The [2][3] element of the 3x3 matrix used to transform Cartesian
               coordinates in the ATOM_SITE category to fractional coordinates
               in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.frac_transf_vector[].

               |11 12 13|    x               |1|      x'
               |21 22 23|  ( y ) Cartesian + |2| =  ( y' ) fractional
               |31 32 33|    z               |3|      z'
;


_item.name		'_atom_sites.frac_transf_matrix[2][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	matrix

_item_type.code		float


save__atom_sites.frac_transf_matrix[2][3].

_item_description.description

;              
The [2][3] element of the 3x3 matrix used to transform Cartesian
               coordinates in the ATOM_SITE category to fractional coordinates
               in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.frac_transf_vector[].

               |11 12 13|    x               |1|      x'
               |21 22 23|  ( y ) Cartesian + |2| =  ( y' ) fractional
               |31 32 33|    z               |3|      z'
;


_item.name		'_atom_sites.frac_transf_matrix[2][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	matrix

_item_type.code		float


save__atom_sites.frac_transf_matrix[3][1].

_item_description.description

;              
The [3][1] element of the 3x3 matrix used to transform Cartesian
               coordinates in the ATOM_SITE category to fractional coordinates
               in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.frac_transf_vector[].

               |11 12 13|    x               |1|      x'
               |21 22 23|  ( y ) Cartesian + |2| =  ( y' ) fractional
               |31 32 33|    z               |3|      z'
;


_item.name		'_atom_sites.frac_transf_matrix[3][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	matrix

_item_type.code		float


save__atom_sites.frac_transf_matrix[3][2].

_item_description.description

;              
The [3][2] element of the 3x3 matrix used to transform Cartesian
               coordinates in the ATOM_SITE category to fractional coordinates
               in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.frac_transf_vector[].

               |11 12 13|    x               |1|      x'
               |21 22 23|  ( y ) Cartesian + |2| =  ( y' ) fractional
               |31 32 33|    z               |3|      z'
;


_item.name		'_atom_sites.frac_transf_matrix[3][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	matrix

_item_type.code		float


save__atom_sites.frac_transf_matrix[3][3].

_item_description.description

;              
The [3][3] element of the 3x3 matrix used to transform Cartesian
               coordinates in the ATOM_SITE category to fractional coordinates
               in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.frac_transf_vector[].

               |11 12 13|    x               |1|      x'
               |21 22 23|  ( y ) Cartesian + |2| =  ( y' ) fractional
               |31 32 33|    z               |3|      z'
;


_item.name		'_atom_sites.frac_transf_matrix[3][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	matrix

_item_type.code		float


save__atom_sites.frac_transf_vector[1].

_item_description.description

;              
The [1] element of the 3 element vector used to transform
               Cartesian coordinates in the ATOM_SITE category to fractional
               coordinates in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The 3x3 rotation is defined in
               _atom_sites.frac_transf_matrix[][].

               |11 12 13|    x               |1|      x'
               |21 22 23|  ( y ) Cartesian + |2| =  ( y' ) fractional
               |31 32 33|    z               |3|      z'
;


_item.name		'_atom_sites.frac_transf_vector[1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	vector

_item_type.code		float

_item_default.value	0.0


save__atom_sites.frac_transf_vector[2].

_item_description.description

;              
The [2] element of the 3 element vector used to transform
               Cartesian coordinates in the ATOM_SITE category to fractional
               coordinates in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The 3x3 rotation is defined in
               _atom_sites.frac_transf_matrix[][].

               |11 12 13|    x               |1|      x'
               |21 22 23|  ( y ) Cartesian + |2| =  ( y' ) fractional
               |31 32 33|    z               |3|      z'
;


_item.name		'_atom_sites.frac_transf_vector[2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	vector

_item_type.code		float

_item_default.value	0.0


save__atom_sites.frac_transf_vector[3].

_item_description.description

;              
The [3] element of the 3 element vector used to transform
               Cartesian coordinates in the ATOM_SITE category to fractional
               coordinates in the same category.  The axial alignments of this
               transformation are described in _atom_sites.cartn_transform_axes.
               The 3x3 rotation is defined in
               _atom_sites.frac_transf_matrix[][].

               |11 12 13|    x               |1|      x'
               |21 22 23|  ( y ) Cartesian + |2| =  ( y' ) fractional
               |31 32 33|    z               |3|      z'
;


_item.name		'_atom_sites.frac_transf_vector[3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	vector

_item_type.code		float

_item_default.value	0.0


save__atom_sites.solution_hydrogens.

_item_description.description

;              
A codes which identifies the methods used to locate the initial
               atomic sites.  The solution_hydrogens code identifies how the
               hydrogens were located.

               *** This data item would not in general be used in a
               macromolecular data block. ***
;


_item.name		'_atom_sites.solution_hydrogens'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_sites_solution_hydrogens'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		difmap
		'difference Fourier map'

		vecmap
		'real-space vector search'

		heavy
		'heavy-atom method'

		direct
		'structure-invariant direct methods'

		geom
		'inferred from neighbouring sites'

		disper
		'anomalous-dispersion techniques'

		isomor
		'isomorphous structure methods'



save__atom_sites.solution_primary.

_item_description.description

;              
A code which identifies the methods used to locate the initial
               atomic sites. The solution_primary code identifies how the first
               atom sites were determined.

               *** This data item would not in general be used in a
               macromolecular data block. ***
;


_item.name		'_atom_sites.solution_primary'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_sites_solution_primary'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		difmap
		'difference Fourier map'

		vecmap
		'real-space vector search'

		heavy
		'heavy-atom method'

		direct
		'structure-invariant direct methods'

		geom
		'inferred from neighbouring sites'

		disper
		'anomalous-dispersion techniques'

		isomor
		'isomorphous structure methods'



save__atom_sites.solution_secondary.

_item_description.description

;              
A code which identifies the methods used to locate the initial
               atomic sites. The solution_secondary code identifies
               how the non-hydrogen sites not include in solution_primary
               were located.

               *** This data item would not in general be used in a
               macromolecular data block. ***
;


_item.name		'_atom_sites.solution_secondary'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_sites_solution_secondary'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		difmap
		'difference Fourier map'

		vecmap
		'real-space vector search'

		heavy
		'heavy-atom method'

		direct
		'structure-invariant direct methods'

		geom
		'inferred from neighbouring sites'

		disper
		'anomalous-dispersion techniques'

		isomor
		'isomorphous structure methods'



save__atom_sites_alt.details.

_item_description.description

;              
A description of special aspects of the modeling of atoms in
               alternative conformations.
;


_item.name		'_atom_sites_alt.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__atom_sites_alt.id.

_item_description.description

;              
The value of _atom_sites_alt.id must uniquely identify
               a record in the _atom_sites_alt. list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_atom_sites_alt.id'
		atom_sites_alt
		yes

		'_atom_site.label_alt_id'
		atom_site
		no

		'_atom_sites_alt_gen.alt_id'
		atom_sites_alt_gen
		yes

		'_geom_angle.atom_site_label_alt_id_1'
		geom_angle
		no

		'_geom_angle.atom_site_label_alt_id_2'
		geom_angle
		no

		'_geom_angle.atom_site_label_alt_id_3'
		geom_angle
		no

		'_geom_bond.atom_site_label_alt_id_1'
		geom_bond
		no

		'_geom_bond.atom_site_label_alt_id_2'
		geom_bond
		no

		'_geom_contact.atom_site_label_alt_id_1'
		geom_contact
		no

		'_geom_contact.atom_site_label_alt_id_2'
		geom_contact
		no

		'_geom_torsion.atom_site_label_alt_id_1'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_alt_id_2'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_alt_id_3'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_alt_id_4'
		geom_torsion
		no

		'_struct_conn.ptnr1_label_alt_id'
		struct_conn
		no

		'_struct_conn.ptnr2_label_alt_id'
		struct_conn
		no

		'_struct_mon_nucl.label_alt_id'
		struct_mon_nucl
		yes

		'_struct_mon_prot.label_alt_id'
		struct_mon_prot
		yes

		'_struct_mon_prot_cis.label_alt_id'
		struct_mon_prot_cis
		yes

		'_struct_ncs_dom_gen.beg_label_alt_id'
		struct_ncs_dom_gen
		yes

		'_struct_ncs_dom_gen.end_label_alt_id'
		struct_ncs_dom_gen
		yes

		'_struct_site_gen.label_alt_id'
		struct_site_gen
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.label_alt_id'
		'_atom_sites_alt.id'

		'_atom_sites_alt_gen.alt_id'
		'_atom_sites_alt.id'

		'_geom_angle.atom_site_label_alt_id_1'
		'_atom_site.label_alt_id'

		'_geom_angle.atom_site_label_alt_id_2'
		'_atom_site.label_alt_id'

		'_geom_angle.atom_site_label_alt_id_3'
		'_atom_site.label_alt_id'

		'_geom_bond.atom_site_label_alt_id_1'
		'_atom_site.label_alt_id'

		'_geom_bond.atom_site_label_alt_id_2'
		'_atom_site.label_alt_id'

		'_geom_contact.atom_site_label_alt_id_1'
		'_atom_site.label_alt_id'

		'_geom_contact.atom_site_label_alt_id_2'
		'_atom_site.label_alt_id'

		'_geom_torsion.atom_site_label_alt_id_1'
		'_atom_site.label_alt_id'

		'_geom_torsion.atom_site_label_alt_id_2'
		'_atom_site.label_alt_id'

		'_geom_torsion.atom_site_label_alt_id_3'
		'_atom_site.label_alt_id'

		'_geom_torsion.atom_site_label_alt_id_4'
		'_atom_site.label_alt_id'

		'_struct_conn.ptnr1_label_alt_id'
		'_atom_site.label_alt_id'

		'_struct_conn.ptnr2_label_alt_id'
		'_atom_site.label_alt_id'

		'_struct_mon_nucl.label_alt_id'
		'_atom_site.label_alt_id'

		'_struct_mon_prot.label_alt_id'
		'_atom_site.label_alt_id'

		'_struct_mon_prot_cis.label_alt_id'
		'_atom_site.label_alt_id'

		'_struct_ncs_dom_gen.beg_label_alt_id'
		'_atom_site.label_alt_id'

		'_struct_ncs_dom_gen.end_label_alt_id'
		'_atom_site.label_alt_id'

		'_struct_site_gen.label_alt_id'
		'_atom_site.label_alt_id'


_item_type.code		char

loop_

	_item_examples.case

		'orientation 1'

		'molecule abc'



save__atom_sites_alt.id.

_item_description.description

;              
The value of _atom_sites_alt.id must uniquely identify
               a record in the _atom_sites_alt. list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_atom_sites_alt.id'
		atom_sites_alt
		yes

		'_atom_site.label_alt_id'
		atom_site
		no

		'_atom_sites_alt_gen.alt_id'
		atom_sites_alt_gen
		yes

		'_geom_angle.atom_site_label_alt_id_1'
		geom_angle
		no

		'_geom_angle.atom_site_label_alt_id_2'
		geom_angle
		no

		'_geom_angle.atom_site_label_alt_id_3'
		geom_angle
		no

		'_geom_bond.atom_site_label_alt_id_1'
		geom_bond
		no

		'_geom_bond.atom_site_label_alt_id_2'
		geom_bond
		no

		'_geom_contact.atom_site_label_alt_id_1'
		geom_contact
		no

		'_geom_contact.atom_site_label_alt_id_2'
		geom_contact
		no

		'_geom_torsion.atom_site_label_alt_id_1'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_alt_id_2'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_alt_id_3'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_alt_id_4'
		geom_torsion
		no

		'_struct_conn.ptnr1_label_alt_id'
		struct_conn
		no

		'_struct_conn.ptnr2_label_alt_id'
		struct_conn
		no

		'_struct_mon_nucl.label_alt_id'
		struct_mon_nucl
		yes

		'_struct_mon_prot.label_alt_id'
		struct_mon_prot
		yes

		'_struct_mon_prot_cis.label_alt_id'
		struct_mon_prot_cis
		yes

		'_struct_ncs_dom_gen.beg_label_alt_id'
		struct_ncs_dom_gen
		yes

		'_struct_ncs_dom_gen.end_label_alt_id'
		struct_ncs_dom_gen
		yes

		'_struct_site_gen.label_alt_id'
		struct_site_gen
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.label_alt_id'
		'_atom_sites_alt.id'

		'_atom_sites_alt_gen.alt_id'
		'_atom_sites_alt.id'

		'_geom_angle.atom_site_label_alt_id_1'
		'_atom_site.label_alt_id'

		'_geom_angle.atom_site_label_alt_id_2'
		'_atom_site.label_alt_id'

		'_geom_angle.atom_site_label_alt_id_3'
		'_atom_site.label_alt_id'

		'_geom_bond.atom_site_label_alt_id_1'
		'_atom_site.label_alt_id'

		'_geom_bond.atom_site_label_alt_id_2'
		'_atom_site.label_alt_id'

		'_geom_contact.atom_site_label_alt_id_1'
		'_atom_site.label_alt_id'

		'_geom_contact.atom_site_label_alt_id_2'
		'_atom_site.label_alt_id'

		'_geom_torsion.atom_site_label_alt_id_1'
		'_atom_site.label_alt_id'

		'_geom_torsion.atom_site_label_alt_id_2'
		'_atom_site.label_alt_id'

		'_geom_torsion.atom_site_label_alt_id_3'
		'_atom_site.label_alt_id'

		'_geom_torsion.atom_site_label_alt_id_4'
		'_atom_site.label_alt_id'

		'_struct_conn.ptnr1_label_alt_id'
		'_atom_site.label_alt_id'

		'_struct_conn.ptnr2_label_alt_id'
		'_atom_site.label_alt_id'

		'_struct_mon_nucl.label_alt_id'
		'_atom_site.label_alt_id'

		'_struct_mon_prot.label_alt_id'
		'_atom_site.label_alt_id'

		'_struct_mon_prot_cis.label_alt_id'
		'_atom_site.label_alt_id'

		'_struct_ncs_dom_gen.beg_label_alt_id'
		'_atom_site.label_alt_id'

		'_struct_ncs_dom_gen.end_label_alt_id'
		'_atom_site.label_alt_id'

		'_struct_site_gen.label_alt_id'
		'_atom_site.label_alt_id'


_item_type.code		char

loop_

	_item_examples.case

		'orientation 1'

		'molecule abc'



save__atom_sites_alt_ens.details.

_item_description.description

;              
A description of special aspects of the ensemble structure
               generated from atoms with various alternative ids.
;


_item.name		'_atom_sites_alt_ens.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__atom_sites_alt_ens.id.

_item_description.description

;              
The value of _atom_sites_alt_ens.id must uniquely identify a
               record in the _atom_sites_alt_ens. list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_atom_sites_alt_ens.id'
		atom_sites_alt_ens
		yes

		'_atom_sites_alt_gen.ens_id'
		atom_sites_alt_gen
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_sites_alt_gen.ens_id'
		'_atom_sites_alt_ens.id'


_item_type.code		char


save__atom_sites_alt_gen.alt_id.

_item_description.description

;              
This data item is a pointer to _atom_sites_alt.id in the
               ATOM_SITES_ALT category.
;


_item.name		'_atom_sites_alt_gen.alt_id'

_item.mandatory_code	yes


save__atom_sites_alt_gen.ens_id.

_item_description.description

;              
This data item is a pointer to _atom_sites_alt_ens.id in the
               ATOM_SITES_ALT_ENS category.
;


_item.name		'_atom_sites_alt_gen.ens_id'

_item.mandatory_code	yes


save__atom_sites_footnote.id.

_item_description.description

;              
A code that identifies the footnote.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_atom_sites_footnote.id'
		atom_sites_footnote
		yes

		'_atom_site.footnote_id'
		atom_site
		no


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.footnote_id'
		'_atom_sites_footnote.id'


_item_type.code		code

loop_

	_item_examples.case

		'a'

		'b'

		'1'

		'2'



save__atom_sites_footnote.id.

_item_description.description

;              
A code that identifies the footnote.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_atom_sites_footnote.id'
		atom_sites_footnote
		yes

		'_atom_site.footnote_id'
		atom_site
		no


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.footnote_id'
		'_atom_sites_footnote.id'


_item_type.code		code

loop_

	_item_examples.case

		'a'

		'b'

		'1'

		'2'



save__atom_sites_footnote.text.

_item_description.description

;              
The text of the footnote.  Footnotes are used to describe
               an atom site or group of atom sites in the ATOM_SITE list.

               For example, footnotes may be used to indicate atoms for which
               the electron density is very weak, or atoms for which static
               disorder has been modeled, among many other possibilities.
;


_item.name		'_atom_sites_footnote.text'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__atom_type.analytical_mass_percent.

_item_description.description

;              
Mass percentage of this atom type derived from chemical analysis.
;


_item.name		'_atom_type.analytical_mass_percent'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_type_analytical_mass_%'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__atom_type.description.

_item_description.description

;              
A description of the atom(s) designated by this atom type. In
               most cases this will be the element name and oxidation state of
               a single atom  species. For disordered or nonstoichiometric
               structures it will describe a combination of atom species.
;


_item.name		'_atom_type.description'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_type_description'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

loop_

	_item_examples.case

		'deuterium'

		'0.34Fe+0.66Ni'



save__atom_type.number_in_cell.

_item_description.description

;              
Total number of atoms of this atom type in the unit cell.
;


_item.name		'_atom_type.number_in_cell'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_type_number_in_cell'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__atom_type.oxidation_number.

_item_description.description

;              
Formal oxidation state of this atom type in the structure.
;


_item.name		'_atom_type.oxidation_number'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_type_oxidation_number'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	0

loop_

	_item_range.maximum
	_item_range.minimum

		6
		6

		6
		-6

		-6
		-6


_item_type.code		int


save__atom_type.radius_bond.

_item_description.description

;              
The effective intramolecular bonding radii of this atom type.
;


_item.name		'_atom_type.radius_bond'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_type_radius_bond'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		4.0
		4.0

		4.0
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__atom_type.radius_contact.

_item_description.description

;              
The effective intermolecular bonding radii of this atom type.
;


_item.name		'_atom_type.radius_contact'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_type_radius_contact'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		4.0
		4.0

		4.0
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__atom_type.scat_Cromer_Mann_a1.

_item_description.description

;              
The a1 Cromer-Mann scattering-factor coefficient used to
               calculate the scattering factors for this atom type.

               Ref:  International Tables for X-ray Crystallography, Vol. IV,
                     (1974).  Table 2.2B.
                or:  International Tables for Crystallography, Vol. C,
                     (1991).  Tables 6.1.1.4 and 6.1.1.5.
;


_item.name		'_atom_type.scat_Cromer_Mann_a1'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_type_scat_Cromer_Mann_a1'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_atom_type.scat_Cromer_Mann_a2'

		'_atom_type.scat_Cromer_Mann_a3'

		'_atom_type.scat_Cromer_Mann_a4'

		'_atom_type.scat_Cromer_Mann_b1'

		'_atom_type.scat_Cromer_Mann_b2'

		'_atom_type.scat_Cromer_Mann_b3'

		'_atom_type.scat_Cromer_Mann_b4'

		'_atom_type.scat_Cromer_Mann_c'


_item_type.code		float


save__atom_type.scat_Cromer_Mann_a2.

_item_description.description

;              
The a2 Cromer-Mann scattering-factor coefficient used to
               calculate the scattering factors for this atom type.

               Ref:  International Tables for X-ray Crystallography, Vol. IV,
                     (1974).  Table 2.2B.
                or:  International Tables for Crystallography, Vol. C,
                     (1991).  Tables 6.1.1.4 and 6.1.1.5.
;


_item.name		'_atom_type.scat_Cromer_Mann_a2'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_type_scat_Cromer_Mann_a2'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_atom_type.scat_Cromer_Mann_a1'

		'_atom_type.scat_Cromer_Mann_a3'

		'_atom_type.scat_Cromer_Mann_a4'

		'_atom_type.scat_Cromer_Mann_b1'

		'_atom_type.scat_Cromer_Mann_b2'

		'_atom_type.scat_Cromer_Mann_b3'

		'_atom_type.scat_Cromer_Mann_b4'

		'_atom_type.scat_Cromer_Mann_c'


_item_type.code		float


save__atom_type.scat_Cromer_Mann_a3.

_item_description.description

;              
The a3 Cromer-Mann scattering-factor coefficient used to
               calculate the scattering factors for this atom type.

               Ref:  International Tables for X-ray Crystallography, Vol. IV,
                     (1974).  Table 2.2B.
                or:  International Tables for Crystallography, Vol. C,
                     (1991).  Tables 6.1.1.4 and 6.1.1.5.
;


_item.name		'_atom_type.scat_Cromer_Mann_a3'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_type_scat_Cromer_Mann_a3'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_atom_type.scat_Cromer_Mann_a1'

		'_atom_type.scat_Cromer_Mann_a2'

		'_atom_type.scat_Cromer_Mann_a4'

		'_atom_type.scat_Cromer_Mann_b1'

		'_atom_type.scat_Cromer_Mann_b2'

		'_atom_type.scat_Cromer_Mann_b3'

		'_atom_type.scat_Cromer_Mann_b4'

		'_atom_type.scat_Cromer_Mann_c'


_item_type.code		float


save__atom_type.scat_Cromer_Mann_a4.

_item_description.description

;              
The a4 Cromer-Mann scattering-factor coefficient used to
               calculate the scattering factors for this atom type.

               Ref:  International Tables for X-ray Crystallography, Vol. IV,
                     (1974).  Table 2.2B.
                or:  International Tables for Crystallography, Vol. C,
                     (1991).  Tables 6.1.1.4 and 6.1.1.5.
;


_item.name		'_atom_type.scat_Cromer_Mann_a4'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_type_scat_Cromer_Mann_a4'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_atom_type.scat_Cromer_Mann_a1'

		'_atom_type.scat_Cromer_Mann_a2'

		'_atom_type.scat_Cromer_Mann_a3'

		'_atom_type.scat_Cromer_Mann_b1'

		'_atom_type.scat_Cromer_Mann_b2'

		'_atom_type.scat_Cromer_Mann_b3'

		'_atom_type.scat_Cromer_Mann_b4'

		'_atom_type.scat_Cromer_Mann_c'


_item_type.code		float


save__atom_type.scat_Cromer_Mann_b1.

_item_description.description

;              
The b1 Cromer-Mann scattering-factor coefficient used to
               calculate the scattering factors for this atom type.

               Ref:  International Tables for X-ray Crystallography, Vol. IV,
                     (1974).  Table 2.2B.
                or:  International Tables for Crystallography, Vol. C,
                     (1991).  Tables 6.1.1.4 and 6.1.1.5.
;


_item.name		'_atom_type.scat_Cromer_Mann_b1'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_type_scat_Cromer_Mann_b1'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_atom_type.scat_Cromer_Mann_a1'

		'_atom_type.scat_Cromer_Mann_a2'

		'_atom_type.scat_Cromer_Mann_a3'

		'_atom_type.scat_Cromer_Mann_a4'

		'_atom_type.scat_Cromer_Mann_b2'

		'_atom_type.scat_Cromer_Mann_b3'

		'_atom_type.scat_Cromer_Mann_b4'

		'_atom_type.scat_Cromer_Mann_c'


_item_type.code		float


save__atom_type.scat_Cromer_Mann_b2.

_item_description.description

;              
The b2 Cromer-Mann scattering-factor coefficient used to
               calculate the scattering factors for this atom type.

               Ref:  International Tables for X-ray Crystallography, Vol. IV,
                     (1974).  Table 2.2B.
                or:  International Tables for Crystallography, Vol. C,
                     (1991).  Tables 6.1.1.4 and 6.1.1.5.
;


_item.name		'_atom_type.scat_Cromer_Mann_b2'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_type_scat_Cromer_Mann_b2'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_atom_type.scat_Cromer_Mann_a1'

		'_atom_type.scat_Cromer_Mann_a2'

		'_atom_type.scat_Cromer_Mann_a3'

		'_atom_type.scat_Cromer_Mann_a4'

		'_atom_type.scat_Cromer_Mann_b1'

		'_atom_type.scat_Cromer_Mann_b3'

		'_atom_type.scat_Cromer_Mann_b4'

		'_atom_type.scat_Cromer_Mann_c'


_item_type.code		float


save__atom_type.scat_Cromer_Mann_b3.

_item_description.description

;              
The b3 Cromer-Mann scattering-factor coefficient used to
               calculate the scattering factors for this atom type.

               Ref:  International Tables for X-ray Crystallography, Vol. IV,
                     (1974).  Table 2.2B.
                or:  International Tables for Crystallography, Vol. C,
                     (1991).  Tables 6.1.1.4 and 6.1.1.5.
;


_item.name		'_atom_type.scat_Cromer_Mann_b3'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_type_scat_Cromer_Mann_b3'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_atom_type.scat_Cromer_Mann_a1'

		'_atom_type.scat_Cromer_Mann_a2'

		'_atom_type.scat_Cromer_Mann_a3'

		'_atom_type.scat_Cromer_Mann_a4'

		'_atom_type.scat_Cromer_Mann_b1'

		'_atom_type.scat_Cromer_Mann_b2'

		'_atom_type.scat_Cromer_Mann_b4'

		'_atom_type.scat_Cromer_Mann_c'


_item_type.code		float


save__atom_type.scat_Cromer_Mann_b4.

_item_description.description

;              
The b4 Cromer-Mann scattering-factor coefficient used to
               calculate the scattering factors for this atom type.

               Ref:  International Tables for X-ray Crystallography, Vol. IV,
                     (1974).  Table 2.2B.
                or:  International Tables for Crystallography, Vol. C,
                     (1991).  Tables 6.1.1.4 and 6.1.1.5.
;


_item.name		'_atom_type.scat_Cromer_Mann_b4'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_type_scat_Cromer_Mann_b4'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_atom_type.scat_Cromer_Mann_a1'

		'_atom_type.scat_Cromer_Mann_a2'

		'_atom_type.scat_Cromer_Mann_a3'

		'_atom_type.scat_Cromer_Mann_a4'

		'_atom_type.scat_Cromer_Mann_b1'

		'_atom_type.scat_Cromer_Mann_b2'

		'_atom_type.scat_Cromer_Mann_b3'

		'_atom_type.scat_Cromer_Mann_c'


_item_type.code		float


save__atom_type.scat_Cromer_Mann_c.

_item_description.description

;              
The c Cromer-Mann scattering-factor coefficient used to
               calculate the scattering factors for this atom type.

               Ref:  International Tables for X-ray Crystallography, Vol. IV,
                     (1974).  Table 2.2B.
                or:  International Tables for Crystallography, Vol. C,
                     (1991).  Tables 6.1.1.4 and 6.1.1.5.
;


_item.name		'_atom_type.scat_Cromer_Mann_c'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_type_scat_Cromer_Mann_c'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_atom_type.scat_Cromer_Mann_a1'

		'_atom_type.scat_Cromer_Mann_a2'

		'_atom_type.scat_Cromer_Mann_a3'

		'_atom_type.scat_Cromer_Mann_a4'

		'_atom_type.scat_Cromer_Mann_b1'

		'_atom_type.scat_Cromer_Mann_b2'

		'_atom_type.scat_Cromer_Mann_b3'

		'_atom_type.scat_Cromer_Mann_b4'


_item_type.code		float


save__atom_type.scat_dispersion_imag.

_item_description.description

;              
The imaginary component of the anomalous dispersion
               scattering factors, f'' and f' (in electrons) for this atom type
               and the radiation given in _diffrn_radiation.wavelength.
;


_item.name		'_atom_type.scat_dispersion_imag'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_type_scat_dispersion_imag'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	0.0

_item_dependent.dependent_name	'_atom_type.scat_dispersion_real'

_item_type.code		float


save__atom_type.scat_dispersion_real.

_item_description.description

;              
The real component of the anomalous dispersion
               scattering factors, f'' and f' (in electrons) for this atom type
               and the radiation given in _diffrn_radiation.wavelength.
;


_item.name		'_atom_type.scat_dispersion_real'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_type_scat_dispersion_real'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	0.0

_item_dependent.dependent_name	'_atom_type.scat_dispersion_imag'

_item_type.code		float


save__atom_type.scat_source.

_item_description.description

;              
Reference to source of scattering factors used for this atom
               type.
;


_item.name		'_atom_type.scat_source'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_type_scat_source'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'International Tables Vol IV Table 2.4.6B'


save__atom_type.scat_versus_stol_list.

_item_description.description

;              
A table of scattering factors as a function of sin theta over
               lambda. This table should be well commented to indicate the
               items present.  Regularly formatted lists are strongly
               recommended.
;


_item.name		'_atom_type.scat_versus_stol_list'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_atom_type_scat_versus_stol_list'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__atom_type.symbol.

_item_description.description

;              
The code used to identify the atom specie(s) representing this
               atom type. Normally this code is the element symbol. The code
               may be composed of any character except an underline with the
               additional proviso that digits designate an oxidation state and
               must be followed by a + or - character.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_atom_type.symbol'
		atom_type
		yes

		'_atom_site.type_symbol'
		atom_site
		yes

		'_atom_site_anisotrop.type_symbol'
		atom_site_anisotrop
		yes

		'_chemical_conn_atom.type_symbol'
		chemical_conn_atom
		yes

		'_chem_comp_atom.type_symbol'
		chem_comp_atom
		yes

		'_phasing_MIR_der_site.atom_type_symbol'
		phasing_MIR_der_site
		yes


_item_aliases.alias_name	'_atom_type_symbol'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.type_symbol'
		'_atom_type.symbol'

		'_atom_site_anisotrop.type_symbol'
		'_atom_type.symbol'

		'_chemical_conn_atom.type_symbol'
		'_atom_type.symbol'

		'_chem_comp_atom.type_symbol'
		'_atom_type.symbol'

		'_phasing_MIR_der_site.atom_type_symbol'
		'_atom_type.symbol'


_item_type.code		code

loop_

	_item_examples.case

		'C'

		'Cu2+'

		'H(SDS)'

		'dummy'

		'FeNi'



save__atom_type.symbol.

_item_description.description

;              
The code used to identify the atom specie(s) representing this
               atom type. Normally this code is the element symbol. The code
               may be composed of any character except an underline with the
               additional proviso that digits designate an oxidation state and
               must be followed by a + or - character.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_atom_type.symbol'
		atom_type
		yes

		'_atom_site.type_symbol'
		atom_site
		yes

		'_atom_site_anisotrop.type_symbol'
		atom_site_anisotrop
		yes

		'_chemical_conn_atom.type_symbol'
		chemical_conn_atom
		yes

		'_chem_comp_atom.type_symbol'
		chem_comp_atom
		yes

		'_phasing_MIR_der_site.atom_type_symbol'
		phasing_MIR_der_site
		yes


_item_aliases.alias_name	'_atom_type_symbol'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.type_symbol'
		'_atom_type.symbol'

		'_atom_site_anisotrop.type_symbol'
		'_atom_type.symbol'

		'_chemical_conn_atom.type_symbol'
		'_atom_type.symbol'

		'_chem_comp_atom.type_symbol'
		'_atom_type.symbol'

		'_phasing_MIR_der_site.atom_type_symbol'
		'_atom_type.symbol'


_item_type.code		code

loop_

	_item_examples.case

		'C'

		'Cu2+'

		'H(SDS)'

		'dummy'

		'FeNi'



save__atom_type.symbol.

_item_description.description

;              
The code used to identify the atom specie(s) representing this
               atom type. Normally this code is the element symbol. The code
               may be composed of any character except an underline with the
               additional proviso that digits designate an oxidation state and
               must be followed by a + or - character.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_atom_type.symbol'
		atom_type
		yes

		'_atom_site.type_symbol'
		atom_site
		yes

		'_atom_site_anisotrop.type_symbol'
		atom_site_anisotrop
		yes

		'_chemical_conn_atom.type_symbol'
		chemical_conn_atom
		yes

		'_chem_comp_atom.type_symbol'
		chem_comp_atom
		yes

		'_phasing_MIR_der_site.atom_type_symbol'
		phasing_MIR_der_site
		yes


_item_aliases.alias_name	'_atom_type_symbol'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.type_symbol'
		'_atom_type.symbol'

		'_atom_site_anisotrop.type_symbol'
		'_atom_type.symbol'

		'_chemical_conn_atom.type_symbol'
		'_atom_type.symbol'

		'_chem_comp_atom.type_symbol'
		'_atom_type.symbol'

		'_phasing_MIR_der_site.atom_type_symbol'
		'_atom_type.symbol'


_item_type.code		code

loop_

	_item_examples.case

		'C'

		'Cu2+'

		'H(SDS)'

		'dummy'

		'FeNi'



save__audit.creation_date.

_item_description.description

;              
A date that the data block was created. The date format is
               yyyy-mm-dd.
;


_item.name		'_audit.creation_date'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_audit_creation_date'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		yyyy-mm-dd

_item_examples.case	'1990-07-12'


save__audit.creation_method.

_item_description.description

;              
A description of how data was entered into the data block.
;


_item.name		'_audit.creation_method'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_audit_creation_method'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'spawned by the program QBEE'


save__audit.revision_id.

_item_description.description

;              
The value of _audit.revision_id must uniquely identify a record
               in the AUDIT list.
;


_item.name		'_audit.revision_id'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		char

_item_examples.case	'rev1'


save__audit.update_record.

_item_description.description

;              
A record of any changes to the data block. The update format is a
               date (yyyy-mm-dd) followed by a description of the changes. The
               latest update entry is added to the bottom of this record.
;


_item.name		'_audit.update_record'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_audit_update_record'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'1990-07-15   Updated by the Co-editor'


save__audit_author.address.

_item_description.description

;              
The address of an author of this data block. If there are
               multiple authors, _audit_author.address will be looped with
               _audit_author.name.
;


_item.name		'_audit_author.address'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case

;                                 
Department
                                  Institute
                                  Street
                                  City and postcode
                                  COUNTRY
;



save__audit_author.name.

_item_description.description

;              
The name of an author of this data block. If there are multiple
               authors, _audit_author.name will be looped with
               _audit_author.address.  The family name(s) followed by a comma,
               precedes the first name(s) or initial(s).
;


_item.name		'_audit_author.name'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		char

loop_

	_item_examples.case

		'Bleary, Percival R.'

		"O'Neil, F.K."

		'Van den Bossche, G.'

		'Yang, D.-L.'

		'Simonov, Yu.A'



save__audit_contact_author.address.

_item_description.description

;              
The mailing address of the author of the data block to whom
               correspondence should be addressed.
;


_item.name		'_audit_contact_author.address'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case

;                                 
Department
                                  Institute
                                  Street
                                  City and postcode
                                  COUNTRY
;



save__audit_contact_author.email.

_item_description.description

;              
The electronic mail address of the author of the data block to
               whom correspondence should be addressed, in a form recognisable
               to international networks.
;


_item.name		'_audit_contact_author.email'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char

loop_

	_item_examples.case

		'name@host.domain.country'

		'uur5@banjo.bitnet'



save__audit_contact_author.fax.

_item_description.description

;              
The facsimile telephone number of the author of the data block to
               whom correspondence should be addressed.

               The international code is given in brackets and any extension
               number is preceded by 'ext'.
;


_item.name		'_audit_contact_author.fax'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char

_item_examples.case	'(12) 34 947 7334'


save__audit_contact_author.name.

_item_description.description

;              
The name of the author of the data block to whom correspondence
               should be addressed.

               The family name(s) followed by a comma, precedes the first
               name(s) or initial(s).
;


_item.name		'_audit_contact_author.name'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		char

loop_

	_item_examples.case

		'Bleary, Percival R.'

		"O'Neil, F.K."

		'Van den Bossche, G.'

		'Yang, D.-L.'

		'Simonov, Yu.A'



save__audit_contact_author.phone.

_item_description.description

;              
The telephone number of the author of the data block to whom
               correspondence should be addressed.

               The international code is given in brackets and any extension
               number is preceded by 'ext'.
;


_item.name		'_audit_contact_author.phone'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char

_item_examples.case	'(12) 34 947 7330 ext 5543'


save__cell.angle_alpha.

_item_description.description

;              
Unit-cell angle alpha in degrees of the reported structure.
;


_item.name		'_cell.angle_alpha'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cell_angle'

_item_aliases.alias_name	'_cell_angle_alpha'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	90.0

loop_

	_item_dependent.dependent_name

		'_cell.angle_beta'

		'_cell.angle_gamma'


loop_

	_item_range.maximum
	_item_range.minimum

		180.0
		180.0

		180.0
		0.0

		0.0
		0.0


_item_related.related_name	'_cell.angle_alpha_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'degrees'


save__cell.angle_alpha_esd.

_item_description.description

;              
The estimated standard deviation of _cell.angle_alpha.
;


_item.name		'_cell.angle_alpha_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cell_angle_esd'

_item_default.value	0.0

loop_

	_item_dependent.dependent_name

		'_cell.angle_beta_esd'

		'_cell.angle_gamma_esd'


_item_related.related_name	'_cell.angle_alpha'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'degrees'


save__cell.angle_beta.

_item_description.description

;              
Unit-cell angle beta in degrees of the reported structure.
;


_item.name		'_cell.angle_beta'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cell_angle'

_item_aliases.alias_name	'_cell_angle_beta'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	90.0

loop_

	_item_dependent.dependent_name

		'_cell.angle_alpha'

		'_cell.angle_gamma'


loop_

	_item_range.maximum
	_item_range.minimum

		180.0
		180.0

		180.0
		0.0

		0.0
		0.0


_item_related.related_name	'_cell.angle_beta_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'degrees'


save__cell.angle_beta_esd.

_item_description.description

;              
The estimated standard deviation of _cell.angle_beta.
;


_item.name		'_cell.angle_beta_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cell_angle_esd'

_item_default.value	0.0

loop_

	_item_dependent.dependent_name

		'_cell.angle_alpha_esd'

		'_cell.angle_gamma_esd'


_item_related.related_name	'_cell.angle_beta'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'degrees'


save__cell.angle_gamma.

_item_description.description

;              
Unit-cell angle gamma in degrees of the reported structure.
;


_item.name		'_cell.angle_gamma'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cell_angle'

_item_aliases.alias_name	'_cell_angle_gamma'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	90.0

loop_

	_item_dependent.dependent_name

		'_cell.angle_alpha'

		'_cell.angle_beta'


loop_

	_item_range.maximum
	_item_range.minimum

		180.0
		180.0

		180.0
		0.0

		0.0
		0.0


_item_related.related_name	'_cell.angle_gamma_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'degrees'


save__cell.angle_gamma_esd.

_item_description.description

;              
The estimated standard deviation of _cell.angle_gamma.
;


_item.name		'_cell.angle_gamma_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cell_angle_esd'

_item_default.value	0.0

loop_

	_item_dependent.dependent_name

		'_cell.angle_alpha_esd'

		'_cell.angle_beta_esd'


_item_related.related_name	'_cell.angle_gamma'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'degrees'


save__cell.details.

_item_description.description

;              
A description of special aspects of the cell choice, noting
               possible alternative settings.
;


_item.name		'_cell.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_cell_special_details'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

loop_

	_item_examples.case

		'pseudo-orthorhombic'

		;                                 
		standard setting from 45 deg rotation
		                                  around c
		;



save__cell.formula_units_Z.

_item_description.description

;              
The number of the formula units in the unit cell as specified
               by _chemical_formula.structural, _chemical_formula.moiety or
               _chemical_formula.sum.
;


_item.name		'_cell.formula_units_Z'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_cell_formula_units_Z'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		1

		1
		1


_item_type.code		int


save__cell.length_a.

_item_description.description

;              
Unit-cell length a corresponding to the structure reported.
;


_item.name		'_cell.length_a'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cell_length'

_item_aliases.alias_name	'_cell_length_a'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_cell.length_b'

		'_cell.length_c'


loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_cell.length_a_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms'


save__cell.length_a_esd.

_item_description.description

;              
The estimated standard deviation of _cell.length_a.
;


_item.name		'_cell.length_a_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cell_length_esd'

_item_default.value	0.0

loop_

	_item_dependent.dependent_name

		'_cell.length_b_esd'

		'_cell.length_c_esd'


_item_related.related_name	'_cell.length_a'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms'


save__cell.length_b.

_item_description.description

;              
Unit-cell length b corresponding to the structure reported.
;


_item.name		'_cell.length_b'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cell_length'

_item_aliases.alias_name	'_cell_length_b'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_cell.length_b'

		'_cell.length_c'


loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_cell.length_b_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms'


save__cell.length_b_esd.

_item_description.description

;              
The estimated standard deviation of _cell.length_b.
;


_item.name		'_cell.length_b_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cell_length_esd'

_item_default.value	0.0

loop_

	_item_dependent.dependent_name

		'_cell.length_a_esd'

		'_cell.length_c_esd'


_item_related.related_name	'_cell.length_b'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms'


save__cell.length_c.

_item_description.description

;              
Unit-cell length c corresponding to the structure reported.
;


_item.name		'_cell.length_c'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cell_length'

_item_aliases.alias_name	'_cell_length_c'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_cell.length_a'

		'_cell.length_b'


loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_cell.length_c_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms'


save__cell.length_c_esd.

_item_description.description

;              
The estimated standard deviation of _cell.length_c.
;


_item.name		'_cell.length_c_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cell_length_esd'

_item_default.value	0.0

loop_

	_item_dependent.dependent_name

		'_cell.length_a_esd'

		'_cell.length_b_esd'


_item_related.related_name	'_cell.length_c'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms'


save__cell.volume.

_item_description.description

;              
Cell volume V.

               V = a*b*c*[1 - cos^2^(alpha) - cos^2^(beta) - cos^2^(gamma)
                           + 2*cos(alpha)*cos(beta)*cos(gamma) ] ^1/2^

               a     = _cell.length_a
               b     = _cell.length_b
               c     = _cell.length_c
               alpha = cell.angle_alpha
               beta  = cell.angle_beta
               gamma = cell.angle_gamma
;


_item.name		'_cell.volume'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_cell_volume'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_cell.volume_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_cubed'


save__cell.volume_esd.

_item_description.description

;              
The estimated standard deviation of _cell.volume.
;


_item.name		'_cell.volume_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_related.related_name	'_cell.volume'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms_cubed'


save__cell_measurement.pressure.

_item_description.description

;              
The pressure in kilopascals at which the unit-cell parameters
               were measured (not the pressure used to synthesize the sample).
;


_item.name		'_cell_measurement.pressure'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_cell_measurement_pressure'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_related.related_name	'_cell_measurement.pressure_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'kilopascals'


save__cell_measurement.pressure_esd.

_item_description.description

;              
The estimated standard deviation of _cell_measurement.pressure.
;


_item.name		'_cell_measurement.pressure_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_related.related_name	'_cell_measurement.pressure'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'kilopascals'


save__cell_measurement.radiation.

_item_description.description

;              
Description of the radiation used to measure the unit-cell data.
               See also  _cell_measurement.wavelength.
;


_item.name		'_cell_measurement.radiation'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_cell_measurement_radiation'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char

loop_

	_item_examples.case

		'neutron'

		'Cu K\a'

		'synchrotron'



save__cell_measurement.reflns_used.

_item_description.description

;              
The total number of reflections used to determine the unit cell.
               These reflections may be specified as CELL_MEASUREMENT_REFLN
               data items.
;


_item.name		'_cell_measurement.reflns_used'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_cell_measurement_reflns_used'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		int


save__cell_measurement.temp.

_item_description.description

;              
The temperature in degrees Kelvin at which the unit-cell
               parameters were measured (not the temperature of synthesis).
;


_item.name		'_cell_measurement.temp'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_cell_measurement_temperature'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_cell_measurement.temp_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'kelvin'


save__cell_measurement.temp_esd.

_item_description.description

;              
The estimated standard deviation of _cell_measurement.temp.
;


_item.name		'_cell_measurement.temp_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_related.related_name	'_cell_measurement.temp'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'kelvin'


save__cell_measurement.theta_max.

_item_description.description

;              
The maximum theta angle in degrees of reflections used to measure
               the unit cell.
;


_item.name		'_cell_measurement.theta_max'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_cell_measurement_theta_max'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		90.0
		90.0

		90.0
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'degrees'


save__cell_measurement.theta_min.

_item_description.description

;              
The minimum theta angle in degrees of reflections used to measure
               the unit cell.
;


_item.name		'_cell_measurement.theta_min'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_cell_measurement_theta_min'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		90.0
		90.0

		90.0
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'degrees'


save__cell_measurement.wavelength.

_item_description.description

;              
The wavelength of the radiation used to measure the unit cell.
               If this is not specified, the wavelength is assumed to be the
               same as that given in _diffrn_radiation.wavelength.
;


_item.name		'_cell_measurement.wavelength'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_cell_measurement_wavelength'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__cell_measurement_refln.index_h.

_item_description.description

;              
Miller index h of a reflection used for measurement of the unit
               cell.
;


_item.name		'_cell_measurement_refln.index_h'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_sub_category.id	'miller_index'

_item_aliases.alias_name	'_cell_measurement_refln_index_h'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_cell_measurement_refln.index_k'

		'_cell_measurement_refln.index_l'


_item_type.code		int


save__cell_measurement_refln.index_k.

_item_description.description

;              
Miller index k of a reflection used for measurement of the unit
               cell.
;


_item.name		'_cell_measurement_refln.index_k'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_sub_category.id	'miller_index'

_item_aliases.alias_name	'_cell_measurement_refln_index_k'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_cell_measurement_refln.index_h'

		'_cell_measurement_refln.index_l'


_item_type.code		int


save__cell_measurement_refln.index_l.

_item_description.description

;              
Miller index l of a reflection used for measurement of the unit
               cell.
;


_item.name		'_cell_measurement_refln.index_l'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_sub_category.id	'miller_index'

_item_aliases.alias_name	'_cell_measurement_refln_index_l'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_cell_measurement_refln.index_h'

		'_cell_measurement_refln.index_k'


_item_type.code		int


save__cell_measurement_refln.theta.

_item_description.description

;              
Theta angle in degrees of a reflection used for measurement of
               the unit cell.
;


_item.name		'_cell_measurement_refln.theta'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_cell_measurement_refln_theta'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		90.0
		90.0

		90.0
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'degrees'


save__chem_comp.formula.

_item_description.description

;              
The formula for the chemical component.  Formulae are written
               according to the rules:

               1. Only recognised element symbols may be used.

               2. Each element symbol is followed by a 'count' number. A count
                  of '1' may be omitted.

               3. A space or parenthesis must separate each element symbol and
                  its count, but in general parentheses are not used.

               4. The order of elements with the formula should be: C, then H,
                  then the other elements in alphabetical order of their symbol.
                  This is the 'Hill' system used by Chemical Abstracts.
;


_item.name		'_chem_comp.formula'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'C18 H19 N7 O8 S'



save__chem_comp.formula_weight.

_item_description.description

;              
Formula mass in daltons of the chemical component.
;


_item.name		'_chem_comp.formula_weight'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		1.0

		1.0
		1.0


_item_type.code		float


save__chem_comp.id.

_item_description.description

;              
The value of _chem_comp.id must uniquely identify each item in
               the CHEM_COMP list.

               For protein polymer entities, this is the three-letter code for
               amino acids.

               For nucleic acid polymer entities, this is the one-letter code
               for the bases.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_chem_comp.id'
		chem_comp
		yes

		'_atom_site.label_comp_id'
		atom_site
		no

		'_chem_comp_atom.comp_id'
		chem_comp_atom
		yes

		'_chem_comp_angle.comp_id'
		chem_comp_angle
		yes

		'_chem_comp_bond.comp_id'
		chem_comp_bond
		yes

		'_chem_comp_chir.comp_id'
		chem_comp_chir
		yes

		'_chem_comp_plane.comp_id'
		chem_comp_plane
		yes

		'_chem_comp_tor.comp_id'
		chem_comp_tor
		yes

		'_entity_poly_seq.mon_id'
		entity_poly_seq
		yes

		'_entity_poly_seq_dif.mon_id'
		entity_poly_seq_dif
		yes

		'_entity_poly_seq_dif.db_mon_id'
		entity_poly_seq_dif
		yes

		'_geom_angle.atom_site_label_comp_id_1'
		geom_angle
		no

		'_geom_angle.atom_site_label_comp_id_2'
		geom_angle
		no

		'_geom_angle.atom_site_label_comp_id_3'
		geom_angle
		no

		'_geom_bond.atom_site_label_comp_id_1'
		geom_bond
		no

		'_geom_bond.atom_site_label_comp_id_2'
		geom_bond
		no

		'_geom_contact.atom_site_label_comp_id_1'
		geom_contact
		no

		'_geom_contact.atom_site_label_comp_id_2'
		geom_contact
		no

		'_geom_torsion.atom_site_label_comp_id_1'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_comp_id_2'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_comp_id_3'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_comp_id_4'
		geom_torsion
		no

		'_struct_conf.beg_label_comp_id'
		struct_conf
		yes

		'_struct_conf.end_label_comp_id'
		struct_conf
		yes

		'_struct_conn.ptnr1_label_comp_id'
		struct_conn
		yes

		'_struct_conn.ptnr2_label_comp_id'
		struct_conn
		yes

		'_struct_mon_nucl.label_comp_id'
		struct_mon_nucl
		yes

		'_struct_mon_prot.label_comp_id'
		struct_mon_prot
		yes

		'_struct_mon_prot_cis.label_comp_id'
		struct_mon_prot_cis
		yes

		'_struct_ncs_dom_gen.beg_label_comp_id'
		struct_ncs_dom_gen
		yes

		'_struct_ncs_dom_gen.end_label_comp_id'
		struct_ncs_dom_gen
		yes

		'_struct_sheet_range.beg_label_comp_id'
		struct_sheet_range
		yes

		'_struct_sheet_range.end_label_comp_id'
		struct_sheet_range
		yes

		'_struct_site_gen.label_comp_id'
		struct_site_gen
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.label_comp_id'
		'_chem_comp.id'

		'_chem_comp_atom.comp_id'
		'_chem_comp.id'

		'_chem_comp_chir.comp_id'
		'_chem_comp.id'

		'_chem_comp_plane.comp_id'
		'_chem_comp.id'

		'_entity_poly_seq.mon_id'
		'_chem_comp.id'

		'_entity_poly_seq_dif.db_mon_id'
		'_chem_comp.id'

		'_chem_comp_angle.comp_id'
		'_chem_comp_atom.comp_id'

		'_chem_comp_bond.comp_id'
		'_chem_comp_atom.comp_id'

		'_chem_comp_tor.comp_id'
		'_chem_comp_atom.comp_id'

		'_geom_angle.atom_site_label_comp_id_1'
		'_atom_site.label_comp_id'

		'_geom_angle.atom_site_label_comp_id_2'
		'_atom_site.label_comp_id'

		'_geom_angle.atom_site_label_comp_id_3'
		'_atom_site.label_comp_id'

		'_geom_bond.atom_site_label_comp_id_1'
		'_atom_site.label_comp_id'

		'_geom_bond.atom_site_label_comp_id_2'
		'_atom_site.label_comp_id'

		'_geom_contact.atom_site_label_comp_id_1'
		'_atom_site.label_comp_id'

		'_geom_contact.atom_site_label_comp_id_2'
		'_atom_site.label_comp_id'

		'_geom_torsion.atom_site_label_comp_id_1'
		'_atom_site.label_comp_id'

		'_geom_torsion.atom_site_label_comp_id_2'
		'_atom_site.label_comp_id'

		'_geom_torsion.atom_site_label_comp_id_3'
		'_atom_site.label_comp_id'

		'_geom_torsion.atom_site_label_comp_id_4'
		'_atom_site.label_comp_id'

		'_entity_poly_seq_dif.mon_id'
		'_entity_poly_seq.mon_id'

		'_struct_conf.beg_label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_conf.end_label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_conn.ptnr1_label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_conn.ptnr2_label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_mon_nucl.label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_mon_prot.label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_mon_prot_cis.label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_ncs_dom_gen.beg_label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_ncs_dom_gen.end_label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_sheet_range.beg_label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_sheet_range.end_label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_site_gen.label_comp_id'
		'_atom_site.label_comp_id'


_item_type.code		char

loop_

	_item_examples.case

		'ala'

		'val'

		'A'

		'C'



save__chem_comp.id.

_item_description.description

;              
The value of _chem_comp.id must uniquely identify each item in
               the CHEM_COMP list.

               For protein polymer entities, this is the three-letter code for
               amino acids.

               For nucleic acid polymer entities, this is the one-letter code
               for the bases.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_chem_comp.id'
		chem_comp
		yes

		'_atom_site.label_comp_id'
		atom_site
		no

		'_chem_comp_atom.comp_id'
		chem_comp_atom
		yes

		'_chem_comp_angle.comp_id'
		chem_comp_angle
		yes

		'_chem_comp_bond.comp_id'
		chem_comp_bond
		yes

		'_chem_comp_chir.comp_id'
		chem_comp_chir
		yes

		'_chem_comp_plane.comp_id'
		chem_comp_plane
		yes

		'_chem_comp_tor.comp_id'
		chem_comp_tor
		yes

		'_entity_poly_seq.mon_id'
		entity_poly_seq
		yes

		'_entity_poly_seq_dif.mon_id'
		entity_poly_seq_dif
		yes

		'_entity_poly_seq_dif.db_mon_id'
		entity_poly_seq_dif
		yes

		'_geom_angle.atom_site_label_comp_id_1'
		geom_angle
		no

		'_geom_angle.atom_site_label_comp_id_2'
		geom_angle
		no

		'_geom_angle.atom_site_label_comp_id_3'
		geom_angle
		no

		'_geom_bond.atom_site_label_comp_id_1'
		geom_bond
		no

		'_geom_bond.atom_site_label_comp_id_2'
		geom_bond
		no

		'_geom_contact.atom_site_label_comp_id_1'
		geom_contact
		no

		'_geom_contact.atom_site_label_comp_id_2'
		geom_contact
		no

		'_geom_torsion.atom_site_label_comp_id_1'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_comp_id_2'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_comp_id_3'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_comp_id_4'
		geom_torsion
		no

		'_struct_conf.beg_label_comp_id'
		struct_conf
		yes

		'_struct_conf.end_label_comp_id'
		struct_conf
		yes

		'_struct_conn.ptnr1_label_comp_id'
		struct_conn
		yes

		'_struct_conn.ptnr2_label_comp_id'
		struct_conn
		yes

		'_struct_mon_nucl.label_comp_id'
		struct_mon_nucl
		yes

		'_struct_mon_prot.label_comp_id'
		struct_mon_prot
		yes

		'_struct_mon_prot_cis.label_comp_id'
		struct_mon_prot_cis
		yes

		'_struct_ncs_dom_gen.beg_label_comp_id'
		struct_ncs_dom_gen
		yes

		'_struct_ncs_dom_gen.end_label_comp_id'
		struct_ncs_dom_gen
		yes

		'_struct_sheet_range.beg_label_comp_id'
		struct_sheet_range
		yes

		'_struct_sheet_range.end_label_comp_id'
		struct_sheet_range
		yes

		'_struct_site_gen.label_comp_id'
		struct_site_gen
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.label_comp_id'
		'_chem_comp.id'

		'_chem_comp_atom.comp_id'
		'_chem_comp.id'

		'_chem_comp_chir.comp_id'
		'_chem_comp.id'

		'_chem_comp_plane.comp_id'
		'_chem_comp.id'

		'_entity_poly_seq.mon_id'
		'_chem_comp.id'

		'_entity_poly_seq_dif.db_mon_id'
		'_chem_comp.id'

		'_chem_comp_angle.comp_id'
		'_chem_comp_atom.comp_id'

		'_chem_comp_bond.comp_id'
		'_chem_comp_atom.comp_id'

		'_chem_comp_tor.comp_id'
		'_chem_comp_atom.comp_id'

		'_geom_angle.atom_site_label_comp_id_1'
		'_atom_site.label_comp_id'

		'_geom_angle.atom_site_label_comp_id_2'
		'_atom_site.label_comp_id'

		'_geom_angle.atom_site_label_comp_id_3'
		'_atom_site.label_comp_id'

		'_geom_bond.atom_site_label_comp_id_1'
		'_atom_site.label_comp_id'

		'_geom_bond.atom_site_label_comp_id_2'
		'_atom_site.label_comp_id'

		'_geom_contact.atom_site_label_comp_id_1'
		'_atom_site.label_comp_id'

		'_geom_contact.atom_site_label_comp_id_2'
		'_atom_site.label_comp_id'

		'_geom_torsion.atom_site_label_comp_id_1'
		'_atom_site.label_comp_id'

		'_geom_torsion.atom_site_label_comp_id_2'
		'_atom_site.label_comp_id'

		'_geom_torsion.atom_site_label_comp_id_3'
		'_atom_site.label_comp_id'

		'_geom_torsion.atom_site_label_comp_id_4'
		'_atom_site.label_comp_id'

		'_entity_poly_seq_dif.mon_id'
		'_entity_poly_seq.mon_id'

		'_struct_conf.beg_label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_conf.end_label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_conn.ptnr1_label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_conn.ptnr2_label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_mon_nucl.label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_mon_prot.label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_mon_prot_cis.label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_ncs_dom_gen.beg_label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_ncs_dom_gen.end_label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_sheet_range.beg_label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_sheet_range.end_label_comp_id'
		'_atom_site.label_comp_id'

		'_struct_site_gen.label_comp_id'
		'_atom_site.label_comp_id'


_item_type.code		char

loop_

	_item_examples.case

		'ala'

		'val'

		'A'

		'C'



save__chem_comp.model_details.

_item_description.description

;              
A description of special aspects of the generation of the
               coordinates for the model of the component.
;


_item.name		'_chem_comp.model_details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case	'geometry idealized but not minimized'


save__chem_comp.model_erf.

_item_description.description

;              
A pointer to an 'external reference file', if the atomic
               description of the component is taken from such a file.
;


_item.name		'_chem_comp.model_erf'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char


save__chem_comp.model_source.

_item_description.description

;              
The source of the coordinates for the model of the component.
;


_item.name		'_chem_comp.model_source'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'CSD entry ABCDEF'

		'built using Quanta/Charmm'



save__chem_comp.mon_nstd_class.

_item_description.description

;              
A description of the class of a non-standard monomer, if the
               group represents a modification of a standard monomer.
;


_item.name		'_chem_comp.mon_nstd_class'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'iodinated base'

		'phosphorylated amino acid'

		'bromined base'

		'modified amino acid'

		'glycosylated amino acid'



save__chem_comp.mon_nstd_details.

_item_description.description

;              
A description of special details of a non-standard monomer.
;


_item.name		'_chem_comp.mon_nstd_details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__chem_comp.mon_nstd_flag.

_item_description.description

;              
'yes' indicates that this is a "standard" monomer, 'no' that it
               is "non-standard."  Non-standard monomers should be further
               described using the _chem_comp.mon_nstd_parent,
               _chem_comp.nstd_class, and _chem_comp.mon_nstd_details data
               items.
;


_item.name		'_chem_comp.mon_nstd_flag'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		no
		'the monomer is non-standard'

		n
		'abbreviation for "no"'

		yes
		'the monomer is standard'

		y
		'abbreviation for "yes"'



save__chem_comp.mon_nstd_parent.

_item_description.description

;              
A name of the parent monomer of the non-standard monomer,
               if this group represents a modification of a standard monomer.
;


_item.name		'_chem_comp.mon_nstd_parent'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char

loop_

	_item_examples.case

		'tyrosine'

		'cytosine'



save__chem_comp.name.

_item_description.description

;              
The full name of the component.
;


_item.name		'_chem_comp.name'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char

loop_

	_item_examples.case

		'alanine'

		'valine'

		'adenine'

		'cytosine'



save__chem_comp.number_atoms_all.

_item_description.description

;              
The total number of atoms in the component.
;


_item.name		'_chem_comp.number_atoms_all'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		int


save__chem_comp.number_atoms_nh.

_item_description.description

;              
The number of non-hydrogen atoms in the component.
;


_item.name		'_chem_comp.number_atoms_nh'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		int


save__chem_comp.one_letter_code.

_item_description.description

;              
For standard polymer components, the one-letter code for
               the component.  If there is not a standard one letter code
               for this component, or if this is a non-polymer
               component, the one-letter code should be given as 'X'.
               This code may be preceded by a '+' character to indicate
               that the component is a modification of a standard 
               component.
;


_item.name		'_chem_comp.one_letter_code'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char1

loop_

	_item_examples.case
	_item_examples.detail

		A
		'alanine or adenine'

		R
		'arginine'

		N
		'asparagine'

		D
		'aspartic-acid'

		C
		'cysteine or cystine or cytosine'

		Q
		'glutamine'

		E
		'glutamic-acid'

		G
		'glycine or guanine'

		H
		'histidine'

		I
		'isoleucine'

		L
		'leucine'

		K
		'lysine'

		M
		'methionine'

		F
		'phenylalanine'

		P
		'proline'

		S
		'serine'

		T
		'threonine or thymine'

		W
		'tryptophan'

		Y
		'tyrosine'

		V
		'valine'

		U
		'uracil'

		O
		'water'

		X
		'other'



save__chem_comp.three_letter_code.

_item_description.description

;              
For standard polymer components, the three-letter code for
               the component.  If there is not a standard three letter code
               for this component, or if this is a non-polymer
               component, the three-letter code should be given as 'UNK'.
               This code may be preceded by a '+' character to indicate
               that the component is a modification of a standard 
               component.
;


_item.name		'_chem_comp.three_letter_code'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char3

loop_

	_item_examples.case
	_item_examples.detail

		ALA
		'alanine'

		ARG
		'arginine'

		ASN
		'asparagine'

		ASP
		'aspartic-acid'

		ASX
		'ambiguous asparagine/aspartic-acid'

		CYS
		'cysteine'

		GLN
		'glutamine'

		GLU
		'glutamic-acid'

		GLY
		'glycine'

		HIS
		'histidine'

		ILE
		'isoleucine'

		LEU
		'leucine'

		LYS
		'lysine'

		MET
		'methionine'

		PHE
		'phenylalanine'

		PRO
		'proline'

		SER
		'serine'

		THR
		'threonine'

		TRP
		'tryptophan'

		TRY
		'tyrosine'

		VAL
		'valine'

		1MA
		'1-methyladenosine'

		5MC
		'5-methycytosine'

		OMC
		'2(prime)-O-methycytodine'

		1MG
		'1-methyguanosine'

		2MG
		'N(2)-methyguanosine'

		M2G
		'N(2)-dimethyguanosine'

		7MG
		'7-methyguanosine'

		0MG
		'2(prime)-O-methyguanosine'

		H2U
		'diydrouridine'

		5MU
		'ribosylthymidine'

		PSU
		'pseudouridine'

		ACE
		'acetic acid'

		FOR
		'formic acid'

		HOH
		'water'

		UNK
		'other'



save__chem_comp.type.

_item_description.description

;              
For standard polymer components, the type of the monomer.
               Note that monomers that will form polymers are of three types:
               linking monomers, monomers with some type of N-terminal (or 5')
               cap, and monomers with some type of C-terminal (or 3') cap.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_chem_comp.type'
		chem_comp
		yes

		'_chem_link.type_comp_1'
		chem_link
		yes

		'_chem_link.type_comp_2'
		chem_link
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_chem_link.type_comp_1'
		'_chem_comp.type'

		'_chem_link.type_comp_2'
		'_chem_comp.type'


_item_type.code		uchar

loop_

	_item_enumeration.value

		'D-peptide linking'

		'L-peptide linking'

		'D-peptide NH3 amino terminus'

		'L-peptide NH3 amino terminus'

		'D-peptide COOH carboxy terminus'

		'L-peptide COOH carboxy terminus'

		'DNA linking'

		'RNA linking'

		'DNA OH 5 prime terminus'

		'RNA OH 5 prime terminus'

		'DNA OH 3 prime terminus'

		'RNA OH 3 prime terminus'

		'D-saccharide 1,4 and 1,4 linking'

		'L-saccharide 1,4 and 1,4 linking'

		'D-saccharide 1,4 and 1,6 linking'

		'L-saccharide 1,4 and 1,6 linking'

		'non-polymer'

		'other'



save__chem_comp_angle.comp_id.

_item_description.description

;              
This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;


_item.name		'_chem_comp_angle.comp_id'

_item.mandatory_code	yes


save__chem_comp_angle.value_angle.

_item_description.description

;              
The value that should be taken as the target value for the angle
               associated with the specified atoms, expressed in degrees.
;


_item.name		'_chem_comp_angle.value_angle'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		180.0
		180.0

		180.0
		0.0

		0.0
		0.0


_item_related.related_name	'_chem_comp_angle.value_angle_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'degrees'


save__chem_comp_angle.value_angle_esd.

_item_description.description

;              
The estimated standard deviation of
               _chem_comp_angle.value_angle.
;


_item.name		'_chem_comp_angle.value_angle_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		180.0
		180.0

		180.0
		0.0

		0.0
		0.0


_item_related.related_name	'_chem_comp_angle.value_angle'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'degrees'


save__chem_comp_angle.value_dist.

_item_description.description

;              
The value that should be taken as the target value for the angle
               associated with the specified atoms, expressed as the distance
               between the atoms specified by _chem_comp_angle.atom_id_1 and
               _chem_comp_angle.atom_id_3.
;


_item.name		'_chem_comp_angle.value_dist'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_chem_comp_angle.value_dist_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms'


save__chem_comp_angle.value_dist_esd.

_item_description.description

;              
The estimated standard deviation of
               _chem_comp_angle.value_dist_esd.
;


_item.name		'_chem_comp_angle.value_dist_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_chem_comp_angle.value_dist'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms'


save__chem_comp_atom.alt_atom_id.

_item_description.description

;              
An alternative identifier for the atom.  This data item would be
               used in cases where alternative nomenclatures exist for labeling
               atoms in a group.
;


_item.name		'_chem_comp_atom.alt_atom_id'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char


save__chem_comp_atom.atom_id.

_item_description.description

;              
The value of _chem_comp_atom.atom_id must uniquely identify
               each atom in each monomer in the CHEM_COMP_ATOM list.

               The atom identifiers need not be unique over all atoms in the
               data block; they need only be unique for each atom in a
               component.

               Note that this item need not be a number; it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_chem_comp_atom.atom_id'
		chem_comp_atom
		yes

		'_atom_site.label_atom_id'
		atom_site
		no

		'_chem_comp_angle.atom_id_1'
		chem_comp_angle
		yes

		'_chem_comp_angle.atom_id_2'
		chem_comp_angle
		yes

		'_chem_comp_angle.atom_id_3'
		chem_comp_angle
		yes

		'_chem_comp_bond.atom_id_1'
		chem_comp_bond
		yes

		'_chem_comp_bond.atom_id_2'
		chem_comp_bond
		yes

		'_chem_comp_chir.atom_id'
		chem_comp_chir
		yes

		'_chem_comp_chir_atom.atom_id'
		chem_comp_chir_atom
		yes

		'_chem_comp_plane_atom.atom_id'
		chem_comp_plane_atom
		yes

		'_chem_comp_tor.atom_id_1'
		chem_comp_tor
		yes

		'_chem_comp_tor.atom_id_2'
		chem_comp_tor
		yes

		'_chem_comp_tor.atom_id_3'
		chem_comp_tor
		yes

		'_chem_comp_tor.atom_id_4'
		chem_comp_tor
		yes

		'_geom_angle.atom_site_label_atom_id_1'
		geom_angle
		no

		'_geom_angle.atom_site_label_atom_id_2'
		geom_angle
		no

		'_geom_angle.atom_site_label_atom_id_3'
		geom_angle
		no

		'_geom_bond.atom_site_label_atom_id_1'
		geom_bond
		no

		'_geom_bond.atom_site_label_atom_id_2'
		geom_bond
		no

		'_geom_contact.atom_site_label_atom_id_1'
		geom_contact
		no

		'_geom_contact.atom_site_label_atom_id_2'
		geom_contact
		no

		'_geom_torsion.atom_site_label_atom_id_1'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_atom_id_2'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_atom_id_3'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_atom_id_4'
		geom_torsion
		no

		'_struct_conn.ptnr1_label_atom_id'
		struct_conn
		yes

		'_struct_conn.ptnr2_label_atom_id'
		struct_conn
		yes

		'_struct_sheet_hbond.range_1_beg_label_atom_id'
		struct_sheet_hbond
		yes

		'_struct_sheet_hbond.range_1_end_label_atom_id'
		struct_sheet_hbond
		yes

		'_struct_sheet_hbond.range_2_beg_label_atom_id'
		struct_sheet_hbond
		yes

		'_struct_sheet_hbond.range_2_end_label_atom_id'
		struct_sheet_hbond
		yes

		'_struct_site_gen.label_atom_id'
		struct_site_gen
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.label_atom_id'
		'_chem_comp_atom.atom_id'

		'_chem_comp_angle.atom_id_1'
		'_chem_comp_atom.atom_id'

		'_chem_comp_angle.atom_id_2'
		'_chem_comp_atom.atom_id'

		'_chem_comp_angle.atom_id_3'
		'_chem_comp_atom.atom_id'

		'_chem_comp_bond.atom_id_1'
		'_chem_comp_atom.atom_id'

		'_chem_comp_bond.atom_id_2'
		'_chem_comp_atom.atom_id'

		'_chem_comp_chir.atom_id'
		'_chem_comp_atom.atom_id'

		'_chem_comp_chir_atom.atom_id'
		'_chem_comp_atom.atom_id'

		'_chem_comp_plane_atom.atom_id'
		'_chem_comp_atom.atom_id'

		'_chem_comp_tor.atom_id_1'
		'_chem_comp_atom.atom_id'

		'_chem_comp_tor.atom_id_2'
		'_chem_comp_atom.atom_id'

		'_chem_comp_tor.atom_id_3'
		'_chem_comp_atom.atom_id'

		'_chem_comp_tor.atom_id_4'
		'_chem_comp_atom.atom_id'

		'_geom_angle.atom_site_label_atom_id_1'
		'_atom_site.label_atom_id'

		'_geom_angle.atom_site_label_atom_id_2'
		'_atom_site.label_atom_id'

		'_geom_angle.atom_site_label_atom_id_3'
		'_atom_site.label_atom_id'

		'_geom_bond.atom_site_label_atom_id_1'
		'_atom_site.label_atom_id'

		'_geom_bond.atom_site_label_atom_id_2'
		'_atom_site.label_atom_id'

		'_geom_contact.atom_site_label_atom_id_1'
		'_atom_site.label_atom_id'

		'_geom_contact.atom_site_label_atom_id_2'
		'_atom_site.label_atom_id'

		'_geom_torsion.atom_site_label_atom_id_1'
		'_atom_site.label_atom_id'

		'_geom_torsion.atom_site_label_atom_id_2'
		'_atom_site.label_atom_id'

		'_geom_torsion.atom_site_label_atom_id_3'
		'_atom_site.label_atom_id'

		'_geom_torsion.atom_site_label_atom_id_4'
		'_atom_site.label_atom_id'

		'_struct_conn.ptnr1_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_conn.ptnr2_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_sheet_hbond.range_1_beg_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_sheet_hbond.range_1_end_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_sheet_hbond.range_2_beg_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_sheet_hbond.range_2_end_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_site_gen.label_atom_id'
		'_atom_site.label_atom_id'


_item_type.code		char


save__chem_comp_atom.atom_id.

_item_description.description

;              
The value of _chem_comp_atom.atom_id must uniquely identify
               each atom in each monomer in the CHEM_COMP_ATOM list.

               The atom identifiers need not be unique over all atoms in the
               data block; they need only be unique for each atom in a
               component.

               Note that this item need not be a number; it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_chem_comp_atom.atom_id'
		chem_comp_atom
		yes

		'_atom_site.label_atom_id'
		atom_site
		no

		'_chem_comp_angle.atom_id_1'
		chem_comp_angle
		yes

		'_chem_comp_angle.atom_id_2'
		chem_comp_angle
		yes

		'_chem_comp_angle.atom_id_3'
		chem_comp_angle
		yes

		'_chem_comp_bond.atom_id_1'
		chem_comp_bond
		yes

		'_chem_comp_bond.atom_id_2'
		chem_comp_bond
		yes

		'_chem_comp_chir.atom_id'
		chem_comp_chir
		yes

		'_chem_comp_chir_atom.atom_id'
		chem_comp_chir_atom
		yes

		'_chem_comp_plane_atom.atom_id'
		chem_comp_plane_atom
		yes

		'_chem_comp_tor.atom_id_1'
		chem_comp_tor
		yes

		'_chem_comp_tor.atom_id_2'
		chem_comp_tor
		yes

		'_chem_comp_tor.atom_id_3'
		chem_comp_tor
		yes

		'_chem_comp_tor.atom_id_4'
		chem_comp_tor
		yes

		'_geom_angle.atom_site_label_atom_id_1'
		geom_angle
		no

		'_geom_angle.atom_site_label_atom_id_2'
		geom_angle
		no

		'_geom_angle.atom_site_label_atom_id_3'
		geom_angle
		no

		'_geom_bond.atom_site_label_atom_id_1'
		geom_bond
		no

		'_geom_bond.atom_site_label_atom_id_2'
		geom_bond
		no

		'_geom_contact.atom_site_label_atom_id_1'
		geom_contact
		no

		'_geom_contact.atom_site_label_atom_id_2'
		geom_contact
		no

		'_geom_torsion.atom_site_label_atom_id_1'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_atom_id_2'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_atom_id_3'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_atom_id_4'
		geom_torsion
		no

		'_struct_conn.ptnr1_label_atom_id'
		struct_conn
		yes

		'_struct_conn.ptnr2_label_atom_id'
		struct_conn
		yes

		'_struct_sheet_hbond.range_1_beg_label_atom_id'
		struct_sheet_hbond
		yes

		'_struct_sheet_hbond.range_1_end_label_atom_id'
		struct_sheet_hbond
		yes

		'_struct_sheet_hbond.range_2_beg_label_atom_id'
		struct_sheet_hbond
		yes

		'_struct_sheet_hbond.range_2_end_label_atom_id'
		struct_sheet_hbond
		yes

		'_struct_site_gen.label_atom_id'
		struct_site_gen
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.label_atom_id'
		'_chem_comp_atom.atom_id'

		'_chem_comp_angle.atom_id_1'
		'_chem_comp_atom.atom_id'

		'_chem_comp_angle.atom_id_2'
		'_chem_comp_atom.atom_id'

		'_chem_comp_angle.atom_id_3'
		'_chem_comp_atom.atom_id'

		'_chem_comp_bond.atom_id_1'
		'_chem_comp_atom.atom_id'

		'_chem_comp_bond.atom_id_2'
		'_chem_comp_atom.atom_id'

		'_chem_comp_chir.atom_id'
		'_chem_comp_atom.atom_id'

		'_chem_comp_chir_atom.atom_id'
		'_chem_comp_atom.atom_id'

		'_chem_comp_plane_atom.atom_id'
		'_chem_comp_atom.atom_id'

		'_chem_comp_tor.atom_id_1'
		'_chem_comp_atom.atom_id'

		'_chem_comp_tor.atom_id_2'
		'_chem_comp_atom.atom_id'

		'_chem_comp_tor.atom_id_3'
		'_chem_comp_atom.atom_id'

		'_chem_comp_tor.atom_id_4'
		'_chem_comp_atom.atom_id'

		'_geom_angle.atom_site_label_atom_id_1'
		'_atom_site.label_atom_id'

		'_geom_angle.atom_site_label_atom_id_2'
		'_atom_site.label_atom_id'

		'_geom_angle.atom_site_label_atom_id_3'
		'_atom_site.label_atom_id'

		'_geom_bond.atom_site_label_atom_id_1'
		'_atom_site.label_atom_id'

		'_geom_bond.atom_site_label_atom_id_2'
		'_atom_site.label_atom_id'

		'_geom_contact.atom_site_label_atom_id_1'
		'_atom_site.label_atom_id'

		'_geom_contact.atom_site_label_atom_id_2'
		'_atom_site.label_atom_id'

		'_geom_torsion.atom_site_label_atom_id_1'
		'_atom_site.label_atom_id'

		'_geom_torsion.atom_site_label_atom_id_2'
		'_atom_site.label_atom_id'

		'_geom_torsion.atom_site_label_atom_id_3'
		'_atom_site.label_atom_id'

		'_geom_torsion.atom_site_label_atom_id_4'
		'_atom_site.label_atom_id'

		'_struct_conn.ptnr1_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_conn.ptnr2_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_sheet_hbond.range_1_beg_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_sheet_hbond.range_1_end_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_sheet_hbond.range_2_beg_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_sheet_hbond.range_2_end_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_site_gen.label_atom_id'
		'_atom_site.label_atom_id'


_item_type.code		char


save__chem_comp_atom.atom_id.

_item_description.description

;              
The value of _chem_comp_atom.atom_id must uniquely identify
               each atom in each monomer in the CHEM_COMP_ATOM list.

               The atom identifiers need not be unique over all atoms in the
               data block; they need only be unique for each atom in a
               component.

               Note that this item need not be a number; it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_chem_comp_atom.atom_id'
		chem_comp_atom
		yes

		'_atom_site.label_atom_id'
		atom_site
		no

		'_chem_comp_angle.atom_id_1'
		chem_comp_angle
		yes

		'_chem_comp_angle.atom_id_2'
		chem_comp_angle
		yes

		'_chem_comp_angle.atom_id_3'
		chem_comp_angle
		yes

		'_chem_comp_bond.atom_id_1'
		chem_comp_bond
		yes

		'_chem_comp_bond.atom_id_2'
		chem_comp_bond
		yes

		'_chem_comp_chir.atom_id'
		chem_comp_chir
		yes

		'_chem_comp_chir_atom.atom_id'
		chem_comp_chir_atom
		yes

		'_chem_comp_plane_atom.atom_id'
		chem_comp_plane_atom
		yes

		'_chem_comp_tor.atom_id_1'
		chem_comp_tor
		yes

		'_chem_comp_tor.atom_id_2'
		chem_comp_tor
		yes

		'_chem_comp_tor.atom_id_3'
		chem_comp_tor
		yes

		'_chem_comp_tor.atom_id_4'
		chem_comp_tor
		yes

		'_geom_angle.atom_site_label_atom_id_1'
		geom_angle
		no

		'_geom_angle.atom_site_label_atom_id_2'
		geom_angle
		no

		'_geom_angle.atom_site_label_atom_id_3'
		geom_angle
		no

		'_geom_bond.atom_site_label_atom_id_1'
		geom_bond
		no

		'_geom_bond.atom_site_label_atom_id_2'
		geom_bond
		no

		'_geom_contact.atom_site_label_atom_id_1'
		geom_contact
		no

		'_geom_contact.atom_site_label_atom_id_2'
		geom_contact
		no

		'_geom_torsion.atom_site_label_atom_id_1'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_atom_id_2'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_atom_id_3'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_atom_id_4'
		geom_torsion
		no

		'_struct_conn.ptnr1_label_atom_id'
		struct_conn
		yes

		'_struct_conn.ptnr2_label_atom_id'
		struct_conn
		yes

		'_struct_sheet_hbond.range_1_beg_label_atom_id'
		struct_sheet_hbond
		yes

		'_struct_sheet_hbond.range_1_end_label_atom_id'
		struct_sheet_hbond
		yes

		'_struct_sheet_hbond.range_2_beg_label_atom_id'
		struct_sheet_hbond
		yes

		'_struct_sheet_hbond.range_2_end_label_atom_id'
		struct_sheet_hbond
		yes

		'_struct_site_gen.label_atom_id'
		struct_site_gen
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.label_atom_id'
		'_chem_comp_atom.atom_id'

		'_chem_comp_angle.atom_id_1'
		'_chem_comp_atom.atom_id'

		'_chem_comp_angle.atom_id_2'
		'_chem_comp_atom.atom_id'

		'_chem_comp_angle.atom_id_3'
		'_chem_comp_atom.atom_id'

		'_chem_comp_bond.atom_id_1'
		'_chem_comp_atom.atom_id'

		'_chem_comp_bond.atom_id_2'
		'_chem_comp_atom.atom_id'

		'_chem_comp_chir.atom_id'
		'_chem_comp_atom.atom_id'

		'_chem_comp_chir_atom.atom_id'
		'_chem_comp_atom.atom_id'

		'_chem_comp_plane_atom.atom_id'
		'_chem_comp_atom.atom_id'

		'_chem_comp_tor.atom_id_1'
		'_chem_comp_atom.atom_id'

		'_chem_comp_tor.atom_id_2'
		'_chem_comp_atom.atom_id'

		'_chem_comp_tor.atom_id_3'
		'_chem_comp_atom.atom_id'

		'_chem_comp_tor.atom_id_4'
		'_chem_comp_atom.atom_id'

		'_geom_angle.atom_site_label_atom_id_1'
		'_atom_site.label_atom_id'

		'_geom_angle.atom_site_label_atom_id_2'
		'_atom_site.label_atom_id'

		'_geom_angle.atom_site_label_atom_id_3'
		'_atom_site.label_atom_id'

		'_geom_bond.atom_site_label_atom_id_1'
		'_atom_site.label_atom_id'

		'_geom_bond.atom_site_label_atom_id_2'
		'_atom_site.label_atom_id'

		'_geom_contact.atom_site_label_atom_id_1'
		'_atom_site.label_atom_id'

		'_geom_contact.atom_site_label_atom_id_2'
		'_atom_site.label_atom_id'

		'_geom_torsion.atom_site_label_atom_id_1'
		'_atom_site.label_atom_id'

		'_geom_torsion.atom_site_label_atom_id_2'
		'_atom_site.label_atom_id'

		'_geom_torsion.atom_site_label_atom_id_3'
		'_atom_site.label_atom_id'

		'_geom_torsion.atom_site_label_atom_id_4'
		'_atom_site.label_atom_id'

		'_struct_conn.ptnr1_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_conn.ptnr2_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_sheet_hbond.range_1_beg_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_sheet_hbond.range_1_end_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_sheet_hbond.range_2_beg_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_sheet_hbond.range_2_end_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_site_gen.label_atom_id'
		'_atom_site.label_atom_id'


_item_type.code		char


save__chem_comp_atom.atom_id.

_item_description.description

;              
The value of _chem_comp_atom.atom_id must uniquely identify
               each atom in each monomer in the CHEM_COMP_ATOM list.

               The atom identifiers need not be unique over all atoms in the
               data block; they need only be unique for each atom in a
               component.

               Note that this item need not be a number; it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_chem_comp_atom.atom_id'
		chem_comp_atom
		yes

		'_atom_site.label_atom_id'
		atom_site
		no

		'_chem_comp_angle.atom_id_1'
		chem_comp_angle
		yes

		'_chem_comp_angle.atom_id_2'
		chem_comp_angle
		yes

		'_chem_comp_angle.atom_id_3'
		chem_comp_angle
		yes

		'_chem_comp_bond.atom_id_1'
		chem_comp_bond
		yes

		'_chem_comp_bond.atom_id_2'
		chem_comp_bond
		yes

		'_chem_comp_chir.atom_id'
		chem_comp_chir
		yes

		'_chem_comp_chir_atom.atom_id'
		chem_comp_chir_atom
		yes

		'_chem_comp_plane_atom.atom_id'
		chem_comp_plane_atom
		yes

		'_chem_comp_tor.atom_id_1'
		chem_comp_tor
		yes

		'_chem_comp_tor.atom_id_2'
		chem_comp_tor
		yes

		'_chem_comp_tor.atom_id_3'
		chem_comp_tor
		yes

		'_chem_comp_tor.atom_id_4'
		chem_comp_tor
		yes

		'_geom_angle.atom_site_label_atom_id_1'
		geom_angle
		no

		'_geom_angle.atom_site_label_atom_id_2'
		geom_angle
		no

		'_geom_angle.atom_site_label_atom_id_3'
		geom_angle
		no

		'_geom_bond.atom_site_label_atom_id_1'
		geom_bond
		no

		'_geom_bond.atom_site_label_atom_id_2'
		geom_bond
		no

		'_geom_contact.atom_site_label_atom_id_1'
		geom_contact
		no

		'_geom_contact.atom_site_label_atom_id_2'
		geom_contact
		no

		'_geom_torsion.atom_site_label_atom_id_1'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_atom_id_2'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_atom_id_3'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_atom_id_4'
		geom_torsion
		no

		'_struct_conn.ptnr1_label_atom_id'
		struct_conn
		yes

		'_struct_conn.ptnr2_label_atom_id'
		struct_conn
		yes

		'_struct_sheet_hbond.range_1_beg_label_atom_id'
		struct_sheet_hbond
		yes

		'_struct_sheet_hbond.range_1_end_label_atom_id'
		struct_sheet_hbond
		yes

		'_struct_sheet_hbond.range_2_beg_label_atom_id'
		struct_sheet_hbond
		yes

		'_struct_sheet_hbond.range_2_end_label_atom_id'
		struct_sheet_hbond
		yes

		'_struct_site_gen.label_atom_id'
		struct_site_gen
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.label_atom_id'
		'_chem_comp_atom.atom_id'

		'_chem_comp_angle.atom_id_1'
		'_chem_comp_atom.atom_id'

		'_chem_comp_angle.atom_id_2'
		'_chem_comp_atom.atom_id'

		'_chem_comp_angle.atom_id_3'
		'_chem_comp_atom.atom_id'

		'_chem_comp_bond.atom_id_1'
		'_chem_comp_atom.atom_id'

		'_chem_comp_bond.atom_id_2'
		'_chem_comp_atom.atom_id'

		'_chem_comp_chir.atom_id'
		'_chem_comp_atom.atom_id'

		'_chem_comp_chir_atom.atom_id'
		'_chem_comp_atom.atom_id'

		'_chem_comp_plane_atom.atom_id'
		'_chem_comp_atom.atom_id'

		'_chem_comp_tor.atom_id_1'
		'_chem_comp_atom.atom_id'

		'_chem_comp_tor.atom_id_2'
		'_chem_comp_atom.atom_id'

		'_chem_comp_tor.atom_id_3'
		'_chem_comp_atom.atom_id'

		'_chem_comp_tor.atom_id_4'
		'_chem_comp_atom.atom_id'

		'_geom_angle.atom_site_label_atom_id_1'
		'_atom_site.label_atom_id'

		'_geom_angle.atom_site_label_atom_id_2'
		'_atom_site.label_atom_id'

		'_geom_angle.atom_site_label_atom_id_3'
		'_atom_site.label_atom_id'

		'_geom_bond.atom_site_label_atom_id_1'
		'_atom_site.label_atom_id'

		'_geom_bond.atom_site_label_atom_id_2'
		'_atom_site.label_atom_id'

		'_geom_contact.atom_site_label_atom_id_1'
		'_atom_site.label_atom_id'

		'_geom_contact.atom_site_label_atom_id_2'
		'_atom_site.label_atom_id'

		'_geom_torsion.atom_site_label_atom_id_1'
		'_atom_site.label_atom_id'

		'_geom_torsion.atom_site_label_atom_id_2'
		'_atom_site.label_atom_id'

		'_geom_torsion.atom_site_label_atom_id_3'
		'_atom_site.label_atom_id'

		'_geom_torsion.atom_site_label_atom_id_4'
		'_atom_site.label_atom_id'

		'_struct_conn.ptnr1_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_conn.ptnr2_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_sheet_hbond.range_1_beg_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_sheet_hbond.range_1_end_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_sheet_hbond.range_2_beg_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_sheet_hbond.range_2_end_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_site_gen.label_atom_id'
		'_atom_site.label_atom_id'


_item_type.code		char


save__chem_comp_atom.atom_id.

_item_description.description

;              
The value of _chem_comp_atom.atom_id must uniquely identify
               each atom in each monomer in the CHEM_COMP_ATOM list.

               The atom identifiers need not be unique over all atoms in the
               data block; they need only be unique for each atom in a
               component.

               Note that this item need not be a number; it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_chem_comp_atom.atom_id'
		chem_comp_atom
		yes

		'_atom_site.label_atom_id'
		atom_site
		no

		'_chem_comp_angle.atom_id_1'
		chem_comp_angle
		yes

		'_chem_comp_angle.atom_id_2'
		chem_comp_angle
		yes

		'_chem_comp_angle.atom_id_3'
		chem_comp_angle
		yes

		'_chem_comp_bond.atom_id_1'
		chem_comp_bond
		yes

		'_chem_comp_bond.atom_id_2'
		chem_comp_bond
		yes

		'_chem_comp_chir.atom_id'
		chem_comp_chir
		yes

		'_chem_comp_chir_atom.atom_id'
		chem_comp_chir_atom
		yes

		'_chem_comp_plane_atom.atom_id'
		chem_comp_plane_atom
		yes

		'_chem_comp_tor.atom_id_1'
		chem_comp_tor
		yes

		'_chem_comp_tor.atom_id_2'
		chem_comp_tor
		yes

		'_chem_comp_tor.atom_id_3'
		chem_comp_tor
		yes

		'_chem_comp_tor.atom_id_4'
		chem_comp_tor
		yes

		'_geom_angle.atom_site_label_atom_id_1'
		geom_angle
		no

		'_geom_angle.atom_site_label_atom_id_2'
		geom_angle
		no

		'_geom_angle.atom_site_label_atom_id_3'
		geom_angle
		no

		'_geom_bond.atom_site_label_atom_id_1'
		geom_bond
		no

		'_geom_bond.atom_site_label_atom_id_2'
		geom_bond
		no

		'_geom_contact.atom_site_label_atom_id_1'
		geom_contact
		no

		'_geom_contact.atom_site_label_atom_id_2'
		geom_contact
		no

		'_geom_torsion.atom_site_label_atom_id_1'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_atom_id_2'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_atom_id_3'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_atom_id_4'
		geom_torsion
		no

		'_struct_conn.ptnr1_label_atom_id'
		struct_conn
		yes

		'_struct_conn.ptnr2_label_atom_id'
		struct_conn
		yes

		'_struct_sheet_hbond.range_1_beg_label_atom_id'
		struct_sheet_hbond
		yes

		'_struct_sheet_hbond.range_1_end_label_atom_id'
		struct_sheet_hbond
		yes

		'_struct_sheet_hbond.range_2_beg_label_atom_id'
		struct_sheet_hbond
		yes

		'_struct_sheet_hbond.range_2_end_label_atom_id'
		struct_sheet_hbond
		yes

		'_struct_site_gen.label_atom_id'
		struct_site_gen
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.label_atom_id'
		'_chem_comp_atom.atom_id'

		'_chem_comp_angle.atom_id_1'
		'_chem_comp_atom.atom_id'

		'_chem_comp_angle.atom_id_2'
		'_chem_comp_atom.atom_id'

		'_chem_comp_angle.atom_id_3'
		'_chem_comp_atom.atom_id'

		'_chem_comp_bond.atom_id_1'
		'_chem_comp_atom.atom_id'

		'_chem_comp_bond.atom_id_2'
		'_chem_comp_atom.atom_id'

		'_chem_comp_chir.atom_id'
		'_chem_comp_atom.atom_id'

		'_chem_comp_chir_atom.atom_id'
		'_chem_comp_atom.atom_id'

		'_chem_comp_plane_atom.atom_id'
		'_chem_comp_atom.atom_id'

		'_chem_comp_tor.atom_id_1'
		'_chem_comp_atom.atom_id'

		'_chem_comp_tor.atom_id_2'
		'_chem_comp_atom.atom_id'

		'_chem_comp_tor.atom_id_3'
		'_chem_comp_atom.atom_id'

		'_chem_comp_tor.atom_id_4'
		'_chem_comp_atom.atom_id'

		'_geom_angle.atom_site_label_atom_id_1'
		'_atom_site.label_atom_id'

		'_geom_angle.atom_site_label_atom_id_2'
		'_atom_site.label_atom_id'

		'_geom_angle.atom_site_label_atom_id_3'
		'_atom_site.label_atom_id'

		'_geom_bond.atom_site_label_atom_id_1'
		'_atom_site.label_atom_id'

		'_geom_bond.atom_site_label_atom_id_2'
		'_atom_site.label_atom_id'

		'_geom_contact.atom_site_label_atom_id_1'
		'_atom_site.label_atom_id'

		'_geom_contact.atom_site_label_atom_id_2'
		'_atom_site.label_atom_id'

		'_geom_torsion.atom_site_label_atom_id_1'
		'_atom_site.label_atom_id'

		'_geom_torsion.atom_site_label_atom_id_2'
		'_atom_site.label_atom_id'

		'_geom_torsion.atom_site_label_atom_id_3'
		'_atom_site.label_atom_id'

		'_geom_torsion.atom_site_label_atom_id_4'
		'_atom_site.label_atom_id'

		'_struct_conn.ptnr1_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_conn.ptnr2_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_sheet_hbond.range_1_beg_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_sheet_hbond.range_1_end_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_sheet_hbond.range_2_beg_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_sheet_hbond.range_2_end_label_atom_id'
		'_atom_site.label_atom_id'

		'_struct_site_gen.label_atom_id'
		'_atom_site.label_atom_id'


_item_type.code		char


save__chem_comp_atom.charge.

_item_description.description

;              
The net integer charge assigned to this atom.  This is the
               formal charge assignment normally found in chemical diagrams.
;


_item.name		'_chem_comp_atom.charge'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0

loop_

	_item_range.maximum
	_item_range.minimum

		6
		6

		6
		-6

		-6
		-6


_item_type.code		int

loop_

	_item_examples.case
	_item_examples.detail

		1
		'for an ammonium nitrogen'

		-1
		'for a chloride ion'



save__chem_comp_atom.comp_id.

_item_description.description

;              
This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;


_item.name		'_chem_comp_atom.comp_id'

_item.mandatory_code	yes


save__chem_comp_atom.model_cartn_x.

_item_description.description

;              
The x component of the coordinates for this atom in this
               component specified as orthogonal Angstroms.  The choice of
               reference axis frame for the coordinates is arbitrary.

               The set of coordinates input for the entity here is intended to
               correspond to the atomic model used to generate restraints for
               structure refinement, and not to atom sites in the _atom_site
               list.
;


_item.name		'_chem_comp_atom.model_cartn_x'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cartesian_coordinate'

loop_

	_item_dependent.dependent_name

		'_chem_comp_atom.model_cartn_y'

		'_chem_comp_atom.model_cartn_z'


_item_related.related_name	'_chem_comp_atom.model_cartn_x_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms'


save__chem_comp_atom.model_cartn_x_esd.

_item_description.description

;              
The estimated standard deviation of
               _chem_comp_atom.model_cartn_x.
;


_item.name		'_chem_comp_atom.model_cartn_x_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cartesian_coordinate_esd'

_item_default.value	0.0

loop_

	_item_dependent.dependent_name

		'_chem_comp_atom.model_cartn_y_esd'

		'_chem_comp_atom.model_cartn_z_esd'


_item_related.related_name	'_chem_comp_atom.model_cartn_x'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms'


save__chem_comp_atom.model_cartn_y.

_item_description.description

;              
The y component of the coordinates for this atom in this
               component specified as orthogonal Angstroms.  The choice of
               reference axis frame for the coordinates is arbitrary.

               The set of coordinates input for the entity here is intended to
               correspond to the atomic model used to generate restraints for
               structure refinement, and not to atom sites in the _atom_site
               list.
;


_item.name		'_chem_comp_atom.model_cartn_y'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cartesian_coordinate'

loop_

	_item_dependent.dependent_name

		'_chem_comp_atom.model_cartn_x'

		'_chem_comp_atom.model_cartn_z'


_item_related.related_name	'_chem_comp_atom.model_cartn_y_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms'


save__chem_comp_atom.model_cartn_y_esd.

_item_description.description

;              
The estimated standard deviation of
               _chem_comp_atom.model_cartn_y.
;


_item.name		'_chem_comp_atom.model_cartn_y_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cartesian_coordinate_esd'

_item_default.value	0.0

loop_

	_item_dependent.dependent_name

		'_chem_comp_atom.model_cartn_x_esd'

		'_chem_comp_atom.model_cartn_z_esd'


_item_related.related_name	'_chem_comp_atom.model_cartn_y'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms'


save__chem_comp_atom.model_cartn_z.

_item_description.description

;              
The x component of the coordinates for this atom in this
               component specified as orthogonal Angstroms.  The choice of
               reference axis frame for the coordinates is arbitrary.

               The set of coordinates input for the entity here is intended to
               correspond to the atomic model used to generate restraints for
               structure refinement, and not to atom sites in the _atom_site
               list.
;


_item.name		'_chem_comp_atom.model_cartn_z'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cartesian_coordinate'

loop_

	_item_dependent.dependent_name

		'_chem_comp_atom.model_cartn_x'

		'_chem_comp_atom.model_cartn_y'


_item_related.related_name	'_chem_comp_atom.model_cartn_z_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms'


save__chem_comp_atom.model_cartn_z_esd.

_item_description.description

;              
The estimated standard deviation of
               _chem_comp_atom.model_cartn_z.
;


_item.name		'_chem_comp_atom.model_cartn_z_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_sub_category.id	'cartesian_coordinate_esd'

_item_default.value	0.0

loop_

	_item_dependent.dependent_name

		'_chem_comp_atom.model_cartn_x_esd'

		'_chem_comp_atom.model_cartn_y_esd'


_item_related.related_name	'_chem_comp_atom.model_cartn_z'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms'


save__chem_comp_atom.substruct_code.

_item_description.description

;              
This data item assigns the atom to a substructure of the
               component, if appropriate.
;


_item.name		'_chem_comp_atom.substruct_code'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		main
		'main chain of an amino acid'

		side
		'side chain of an amino acid'

		base
		'base of a nucleic acid'

		phos
		'phosphate of a nucleic acid'

		sugar
		'sugar of a nucleic acid'

		none
		'not appropriate for this monomer'



save__chem_comp_atom.type_symbol.

_item_description.description

;              
This data item is a pointer to _atom_type.symbol in the
               ATOM_TYPE category.
;


_item.name		'_chem_comp_atom.type_symbol'

_item.mandatory_code	yes


save__chem_comp_bond.atom_id_1.

_item_description.description

;              
The id of the first of the two atoms that define the bond.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;


_item.name		'_chem_comp_bond.atom_id_1'

_item.mandatory_code	yes

_item_dependent.dependent_name	'_chem_comp_bond.atom_id_2'


save__chem_comp_bond.atom_id_2.

_item_description.description

;              
The id of the second of the two atoms that define the bond.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;


_item.name		'_chem_comp_bond.atom_id_2'

_item.mandatory_code	yes

_item_dependent.dependent_name	'_chem_comp_bond.atom_id_1'


save__chem_comp_bond.comp_id.

_item_description.description

;              
This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;


_item.name		'_chem_comp_bond.comp_id'

_item.mandatory_code	yes


save__chem_comp_bond.value_dist.

_item_description.description

;              
The value that should be taken as the target for the chemical
               bond associated with the specified atoms, expressed as a
               distance.
;


_item.name		'_chem_comp_bond.value_dist'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_chem_comp_bond.value_dist_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms'


save__chem_comp_bond.value_dist_esd.

_item_description.description

;              
The estimated standard deviation of _chem_comp_bond.value_dist.
;


_item.name		'_chem_comp_bond.value_dist_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_chem_comp_bond.value_dist'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms'


save__chem_comp_bond.value_order.

_item_description.description

;              
The value that should be taken as the target for the chemical
               bond associated with the specified atoms, expressed as a bond
               order.
;


_item.name		'_chem_comp_bond.value_order'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	sing

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		sing
		'single bond'

		doub
		'double bond'

		trip
		'triple bond'

		quad
		'quadruple bond'

		arom
		'aromatic bond'

		poly
		'polymeric bond'

		delo
		'delocalised double bond'

		pi
		'pi bond'



save__chem_comp_chir.atom_config.

_item_description.description

;              
The chiral configuration of the atom that is a chiral center.
;


_item.name		'_chem_comp_chir.atom_config'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		R
		'absolute configuration R'

		S
		'absolute configuration S'



save__chem_comp_chir.atom_id.

_item_description.description

;              
The id of the atom that is a chiral center.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;


_item.name		'_chem_comp_chir.atom_id'

_item.mandatory_code	yes


save__chem_comp_chir.comp_id.

_item_description.description

;              
This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;


_item.name		'_chem_comp_chir.comp_id'

_item.mandatory_code	yes


save__chem_comp_chir.id.

_item_description.description

;              
The value of _chem_comp_chir.id must uniquely identify a record
               in the CHEM_COMP_CHIR list.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_chem_comp_chir.id'
		chem_comp_chir
		yes

		'_chem_comp_chir_atom.chir_id'
		chem_comp_chir_atom
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_chem_comp_chir_atom.chir_id'
		'_chem_comp_chir.id'


_item_type.code		char


save__chem_comp_chir.number_atoms_all.

_item_description.description

;              
The total number of atoms bonded to the atom specified by
               _chem_comp_chir.atom_id.
;


_item.name		'_chem_comp_chir.number_atoms_all'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		int


save__chem_comp_chir.number_atoms_nh.

_item_description.description

;              
The number of non-hydrogen atoms bonded to the atom specified by
               _chem_comp_chir.atom_id.
;


_item.name		'_chem_comp_chir.number_atoms_nh'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		int


save__chem_comp_chir.volume_flag.

_item_description.description

;              
A flag to indicate whether a chiral volume should match the
               standard value in both magnitude and sign, or in magnitude only.
;


_item.name		'_chem_comp_chir.volume_flag'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		sign
		'match magnitude and sign'

		nosign
		'match magnitude only'



save__chem_comp_chir.volume_three.

_item_description.description

;              
The chiral volume V(c), for chiral centers that involve a chiral
               atom bonded to three non-hydrogen atoms and one hydrogen atom.

               V(c) = V1 * [ V2 X V3 ]

               V1 = the vector distance from the atom specified by
                    _chem_comp_chir.atom_id to the first atom in the
                    CHEM_COMP_CHIR_ATOM list
               V2 = the vector distance from the atom specified by
                    _chem_comp_chir.atom_id to the second atom in the
                    CHEM_COMP_CHIR_ATOM list
               V3 = the vector distance from the atom specified by
                    _chem_comp_chir.atom_id to the third atom in the
                    CHEM_COMP_CHIR_ATOM list
               * = the vector dot product
               X = the vector cross product
;


_item.name		'_chem_comp_chir.volume_three'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_related.related_name	'_chem_comp_chir.volume_three_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_cubed'


save__chem_comp_chir.volume_three_esd.

_item_description.description

;              
The estimated standard deviation of
               _chem_comp_chir.volume_three.
;


_item.name		'_chem_comp_chir.volume_three_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_related.related_name	'_chem_comp_chir.volume_three'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms_cubed'


save__chem_comp_chir_atom.atom_id.

_item_description.description

;              
The id of an atom bonded to the chiral atom.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;


_item.name		'_chem_comp_chir_atom.atom_id'

_item.mandatory_code	yes


save__chem_comp_chir_atom.chir_id.

_item_description.description

;              
This data item is a pointer to _chem_comp_chir.id in the
               CHEM_COMP_CHIR category.
;


_item.name		'_chem_comp_chir_atom.chir_id'

_item.mandatory_code	yes


save__chem_comp_chir_atom.dev.

_item_description.description

;              
The estimated standard deviation of the position of this atom
               from the plane defined by all of the atoms in the plane.
;


_item.name		'_chem_comp_chir_atom.dev'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float

_item_units.code	'angstroms'


save__chem_comp_plane.comp_id.

_item_description.description

;              
This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;


_item.name		'_chem_comp_plane.comp_id'

_item.mandatory_code	yes


save__chem_comp_plane.id.

_item_description.description

;              
The value of _chem_comp_plane.id must uniquely identify a record
               in the CHEM_COMP_PLANE list.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_chem_comp_plane.id'
		chem_comp_plane
		yes

		'_chem_comp_plane_atom.plane_id'
		chem_comp_plane_atom
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_chem_comp_plane_atom.plane_id'
		'_chem_comp_plane.id'


_item_type.code		char


save__chem_comp_plane.number_atoms_all.

_item_description.description

;              
The total number of atoms in the plane.
;


_item.name		'_chem_comp_plane.number_atoms_all'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		int


save__chem_comp_plane.number_atoms_nh.

_item_description.description

;              
The number of non-hydrogen atoms in the plane.
;


_item.name		'_chem_comp_plane.number_atoms_nh'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		int


save__chem_comp_plane_atom.atom_id.

_item_description.description

;              
The id of an atom involved in the plane.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;


_item.name		'_chem_comp_plane_atom.atom_id'

_item.mandatory_code	yes


save__chem_comp_plane_atom.plane_id.

_item_description.description

;              
This data item is a pointer to _chem_comp_plane.id in the
               CHEM_COMP_PLANE category.
;


_item.name		'_chem_comp_plane_atom.plane_id'

_item.mandatory_code	yes


save__chem_comp_tor.atom_id_1.

_item_description.description

;              
The id of the first of the four atoms that define the torsion
               angle.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;


_item.name		'_chem_comp_tor.atom_id_1'

_item.mandatory_code	yes

loop_

	_item_dependent.dependent_name

		'_chem_comp_tor.atom_id_2'

		'_chem_comp_tor.atom_id_3'

		'_chem_comp_tor.atom_id_4'



save__chem_comp_tor.atom_id_2.

_item_description.description

;              
The id of the second of the four atoms that define the torsion
               angle.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;


_item.name		'_chem_comp_tor.atom_id_2'

_item.mandatory_code	yes

loop_

	_item_dependent.dependent_name

		'_chem_comp_tor.atom_id_1'

		'_chem_comp_tor.atom_id_3'

		'_chem_comp_tor.atom_id_4'



save__chem_comp_tor.atom_id_3.

_item_description.description

;              
The id of the third of the four atoms that define the torsion
               angle.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;


_item.name		'_chem_comp_tor.atom_id_3'

_item.mandatory_code	yes

loop_

	_item_dependent.dependent_name

		'_chem_comp_tor.atom_id_1'

		'_chem_comp_tor.atom_id_2'

		'_chem_comp_tor.atom_id_4'



save__chem_comp_tor.atom_id_4.

_item_description.description

;              
The id of the fourth of the four atoms that define the torsion
               angle.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;


_item.name		'_chem_comp_tor.atom_id_4'

_item.mandatory_code	yes

loop_

	_item_dependent.dependent_name

		'_chem_comp_tor.atom_id_1'

		'_chem_comp_tor.atom_id_2'

		'_chem_comp_tor.atom_id_3'



save__chem_comp_tor.comp_id.

_item_description.description

;              
This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;


_item.name		'_chem_comp_tor.comp_id'

_item.mandatory_code	yes


save__chem_comp_tor.id.

_item_description.description

;              
The value of _chem_comp_tor.id must uniquely identify a
               record in the CHEM_COMP_TOR list.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_chem_comp_tor.id'
		chem_comp_tor
		yes

		'_chem_comp_tor_value.tor_id'
		chem_comp_tor_value
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_chem_comp_tor_value.tor_id'
		'_chem_comp_tor.id'


_item_type.code		char


save__chem_comp_tor_value.angle.

_item_description.description

;              
A value that should be taken as a potential target value for the
               torsion angle associated with the specified atoms, expressed in
               degrees.
;


_item.name		'_chem_comp_tor_value.angle'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_range.maximum
	_item_range.minimum

		180.0
		180.0

		180.0
		-180.0

		-180.0
		-180.0


_item_related.related_name	'_chem_comp_tor_value.angle_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'degrees'


save__chem_comp_tor_value.angle_esd.

_item_description.description

;              
The estimated standard deviation of _chem_comp_tor_value.angle.
;


_item.name		'_chem_comp_tor_value.angle_esd'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_range.maximum
	_item_range.minimum

		180.0
		180.0

		180.0
		-180.0

		-180.0
		-180.0


_item_related.related_name	'_chem_comp_tor_value.angle'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'degrees'


save__chem_comp_tor_value.dist.

_item_description.description

;              
A value that should be taken as a potential target value for the
               torsion angle associated with the specified atoms, expressed as
               the distance between the atoms specified by
               _chem_comp_tor.atom_id_1 and _chem_comp_tor.atom_id_4 in the
               referenced record in the CHEM_COMP_TOR list.  Note that the
               torsion angle cannot be fully specified by a distance (for
               instance, a torsion angle of -60 will yield the same distance as
               a 60 degree angle).  However the distance specification can be
               useful for refinement in situations in which the angle is already
               close to the desired value.
;


_item.name		'_chem_comp_tor_value.dist'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_chem_comp_tor_value.dist_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms'


save__chem_comp_tor_value.dist_esd.

_item_description.description

;              
The estimated standard deviation of
               _chem_comp_tor_value.dist_esd.
;


_item.name		'_chem_comp_tor_value.dist_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_chem_comp_tor_value.dist'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms'


save__chem_comp_tor_value.tor_id.

_item_description.description

;              
This data item is a pointer to _chem_comp_tor.id in the
               CHEM_COMP_TOR category.
;


_item.name		'_chem_comp_tor_value.tor_id'

_item.mandatory_code	yes


save__chem_link.details.

_item_description.description

;              
A description of special aspects of a linkage between
               chemical components in the structure.
;


_item.name		'_chem_link.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__chem_link.id.

_item_description.description

;              
The value of _chem_link.id must uniquely identify each
               item in the CHEM_LINK list.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_chem_link.id'
		chem_link
		yes

		'_chem_link_angle.link_id'
		chem_link_angle
		yes

		'_chem_link_bond.link_id'
		chem_link_bond
		yes

		'_chem_link_chir.link_id'
		chem_link_chir
		yes

		'_chem_link_plane.link_id'
		chem_link_plane
		yes

		'_chem_link_tor.link_id'
		chem_link_tor
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_chem_link_angle.link_id'
		'_chem_link.id'

		'_chem_link_bond.link_id'
		'_chem_link.id'

		'_chem_link_chir.link_id'
		'_chem_link.id'

		'_chem_link_plane.link_id'
		'_chem_link.id'

		'_chem_link_tor.link_id'
		'_chem_link.id'


_item_type.code		char

loop_

	_item_examples.case

		'peptide'

		'oligosaccharide 1,4'

		'DNA'



save__chem_link.type_comp_1.

_item_description.description

;              
The type of the first of the two components joined by the
               linkage. 

               This data item is a pointer to _chem_comp.type in the CHEM_COMP
               category.
;


_item.name		'_chem_link.type_comp_1'

_item.mandatory_code	yes


save__chem_link.type_comp_2.

_item_description.description

;              
The type of the second of the two components joined by the
               linkage.

               This data item is a pointer to _chem_comp.type in the CHEM_COMP
               category.
;


_item.name		'_chem_link.type_comp_2'

_item.mandatory_code	yes


save__chem_link_angle.atom_1_comp_id.

_item_description.description

;              
This data item indicates whether atom 1 is found in the first
               or the second of the two component connected by the linkage.
;


_item.name		'_chem_link_angle.atom_1_comp_id'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_dependent.dependent_name

		'_chem_link_angle.atom_2_comp_id'

		'_chem_link_angle.atom_3_comp_id'


loop_

	_item_enumeration.value
	_item_enumeration.detail

		1
		'the atom is in component 1'

		2
		'the atom is in component 2'


_item_type.code		ucode


save__chem_link_angle.atom_2_comp_id.

_item_description.description

;              
This data item indicates whether atom 2 is found in the first
               or the second of the two components connected by the linkage.
;


_item.name		'_chem_link_angle.atom_2_comp_id'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_dependent.dependent_name

		'_chem_link_angle.atom_1_comp_id'

		'_chem_link_angle.atom_3_comp_id'


loop_

	_item_enumeration.value
	_item_enumeration.detail

		1
		'the atom is in component 1'

		2
		'the atom is in component 2'


_item_type.code		ucode


save__chem_link_angle.atom_3_comp_id.

_item_description.description

;              
This data item indicates whether atom 3 is found in the first
               or the second of the two components connected by the linkage.
;


_item.name		'_chem_link_angle.atom_3_comp_id'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_dependent.dependent_name

		'_chem_link_angle.atom_1_comp_id'

		'_chem_link_angle.atom_2_comp_id'


loop_

	_item_enumeration.value
	_item_enumeration.detail

		1
		'the atom is in component 1'

		2
		'the atom is in component 2'


_item_type.code		ucode


save__chem_link_angle.atom_id_1.

_item_description.description

;              
The id of the first of the three atoms that define the angle.

               As this data item does not point to a specific atom in a
               specific component, it is not a child in the linkage sense.
;


_item.name		'_chem_link_angle.atom_id_1'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_dependent.dependent_name

		'_chem_link_angle.atom_id_2'

		'_chem_link_angle.atom_id_3'


_item_type.code		char


save__chem_link_angle.atom_id_2.

_item_description.description

;              
The id of the second of the three atoms that define the angle.
               The second atom is taken to be the apex of the angle.

               As this data item does not point to a specific atom in a
               specific component, it is not a child in the linkage sense.
;


_item.name		'_chem_link_angle.atom_id_2'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_dependent.dependent_name

		'_chem_link_angle.atom_id_1'

		'_chem_link_angle.atom_id_3'


_item_type.code		char


save__chem_link_angle.atom_id_3.

_item_description.description

;              
The id of the third of the three atoms that define the angle.

               As this data item does not point to a specific atom in a
               specific component, it is not a child in the linkage sense.
;


_item.name		'_chem_link_angle.atom_id_3'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_dependent.dependent_name

		'_chem_link_angle.atom_id_1'

		'_chem_link_angle.atom_id_2'


_item_type.code		char


save__chem_link_angle.link_id.

_item_description.description

;              
This data item is a pointer to _chem_link.id in the CHEM_LINK
               category.
;


_item.name		'_chem_link_angle.link_id'

_item.mandatory_code	yes


save__chem_link_angle.value_angle.

_item_description.description

;              
The value that should be taken as the target value for the angle
               associated with the specified atoms, expressed in degrees.
;


_item.name		'_chem_link_angle.value_angle'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		180.0
		180.0

		180.0
		0.0

		0.0
		0.0


_item_related.related_name	'_chem_link_angle.value_angle_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'degrees'


save__chem_link_angle.value_angle_esd.

_item_description.description

;              
The estimated standard deviation of
               _chem_link_angle.value_angle.
;


_item.name		'_chem_link_angle.value_angle_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		180.0
		180.0

		180.0
		0.0

		0.0
		0.0


_item_related.related_name	'_chem_link_angle.value_angle'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'degrees'


save__chem_link_angle.value_dist.

_item_description.description

;              
The value that should be taken as the target value for the angle
               associated with the specified atoms, expressed as the distance
               between the atoms specified by _chem_comp_angle.atom_id_1 and
               _chem_comp_angle.atom_id_3.
;


_item.name		'_chem_link_angle.value_dist'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_chem_link_angle.value_dist_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms'


save__chem_link_angle.value_dist_esd.

_item_description.description

;              
The estimated standard deviation of
               _chem_comp_angle.value_dist_esd.
;


_item.name		'_chem_link_angle.value_dist_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_chem_link_angle.value_dist'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms'


save__chem_link_bond.atom_1_comp_id.

_item_description.description

;              
This data item indicates whether atom 1 is found in the first
               or the second of the two components connected by the linkage.
;


_item.name		'_chem_link_bond.atom_1_comp_id'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_dependent.dependent_name

		'_chem_link_bond.atom_2_comp_id'


loop_

	_item_enumeration.value
	_item_enumeration.detail

		1
		'the atom is in component 1'

		2
		'the atom is in component 2'


_item_type.code		ucode


save__chem_link_bond.atom_2_comp_id.

_item_description.description

;              
This data item indicates whether atom 2 is found in the first
               or the second of the two chemical components connected by
               the linkage.
;


_item.name		'_chem_link_bond.atom_2_comp_id'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_dependent.dependent_name	'_chem_link_bond.atom_1_comp_id'

loop_

	_item_enumeration.value
	_item_enumeration.detail

		1
		'the atom is in component 1'

		2
		'the atom is in component 2'


_item_type.code		ucode


save__chem_link_bond.atom_id_1.

_item_description.description

;              
The id of the first of the two atoms that define the bond.

               As this data item does not point to a specific atom in a
               specific chemical component, it is not a child in the
               linkage sense.
;


_item.name		'_chem_link_bond.atom_id_1'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_dependent.dependent_name

		'_chem_link_bond.atom_id_2'


_item_type.code		char


save__chem_link_bond.atom_id_2.

_item_description.description

;              
The id of the second of the two atoms that define the bond.

               As this data item does not point to a specific atom in a
               specific component, it is not a child in the linkage sense.
;


_item.name		'_chem_link_bond.atom_id_2'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_dependent.dependent_name	'_chem_link_bond.atom_id_1'

_item_type.code		char


save__chem_link_bond.link_id.

_item_description.description

;              
This data item is a pointer to _chem_link.id in the CHEM_LINK
               category.
;


_item.name		'_chem_link_bond.link_id'

_item.mandatory_code	yes


save__chem_link_bond.value_dist.

_item_description.description

;              
The value that should be taken as the target for the chemical
               bond associated with the specified atoms, expressed as a
               distance.
;


_item.name		'_chem_link_bond.value_dist'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_chem_link_bond.value_dist_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms'


save__chem_link_bond.value_dist_esd.

_item_description.description

;              
The estimated standard deviation of
               _chem_comp_bond.value_dist_esd.
;


_item.name		'_chem_link_bond.value_dist_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_chem_link_bond.value_dist'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms'


save__chem_link_bond.value_order.

_item_description.description

;              
The value that should be taken as the target for the chemical
               bond associated with the specified atoms, expressed as a bond
               order.
;


_item.name		'_chem_link_bond.value_order'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	sing

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		sing
		'single bond'

		doub
		'double bond'

		trip
		'triple bond'

		quad
		'quadruple bond'

		arom
		'aromatic bond'

		poly
		'polymeric bond'

		delo
		'delocalised double bond'

		pi
		'pi bond'



save__chem_link_chir.atom_comp_id.

_item_description.description

;              
This data item indicates whether the chiral atom is found in the
               first or the second of the two component connected by the
               linkage.
;


_item.name		'_chem_link_chir.atom_comp_id'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_enumeration.value
	_item_enumeration.detail

		1
		'the atom is in component 1'

		2
		'the atom is in component 2'


_item_type.code		ucode


save__chem_link_chir.atom_config.

_item_description.description

;              
The chiral configuration of the atom that is a chiral center.
;


_item.name		'_chem_link_chir.atom_config'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		R
		'absolute configuration R'

		S
		'absolute configuration S'



save__chem_link_chir.atom_id.

_item_description.description

;              
The id of the atom that is a chiral center.

               As this data item does not point to a specific atom in a
               specific chemical component, it is not a child in the linkage
               sense.
;


_item.name		'_chem_link_chir.atom_id'

_item.mandatory_code	yes

_item_type.code		char


save__chem_link_chir.id.

_item_description.description

;              
The value of _chem_link_chir.id must uniquely identify a record
               in the CHEM_LINK_CHIR list.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_chem_link_chir.id'
		chem_link_chir
		yes

		'_chem_link_chir_atom.chir_id'
		chem_link_chir_atom
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_chem_link_chir_atom.chir_id'
		'_chem_link_chir.id'


_item_type.code		char


save__chem_link_chir.link_id.

_item_description.description

;              
This data item is a pointer to _chem_link.id in the CHEM_LINK
               category.
;


_item.name		'_chem_link_chir.link_id'

_item.mandatory_code	yes


save__chem_link_chir.number_atoms_all.

_item_description.description

;              
The total number of atoms bonded to the atom specified by
               _chem_link_chir.atom_id.
;


_item.name		'_chem_link_chir.number_atoms_all'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		int


save__chem_link_chir.number_atoms_nh.

_item_description.description

;              
The number of non-hydrogen atoms bonded to the atom specified by
               _chem_link_chir.atom_id.
;


_item.name		'_chem_link_chir.number_atoms_nh'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		int


save__chem_link_chir.volume_flag.

_item_description.description

;              
A flag to indicate whether a chiral volume should match the
               standard value in both magnitude and sign, or in magnitude only.
;


_item.name		'_chem_link_chir.volume_flag'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		sign
		'match magnitude and sign'

		nosign
		'match magnitude only'



save__chem_link_chir.volume_three.

_item_description.description

;              
The chiral volume V(c), for chiral centers that involve a chiral
               atom bonded to three non-hydrogen atoms and one hydrogen atom.

               V(c) = V1 * [ V2 X V3 ]

               V1 = the vector distance from the atom specified by
                    _chem_link_chir.atom_id to the first atom in the
                    CHEM_LINK_CHIR_ATOM list
               V2 = the vector distance from the atom specified by
                    _chem_link_chir.atom_id to the second atom in the
                    CHEM_LINK_CHIR_ATOM list
               V3 = the vector distance from the atom specified by
                    _chem_link_chir.atom_id to the third atom in the
                    CHEM_LINK_CHIR_ATOM list
               * = the vector dot product
               X = the vector cross product
;


_item.name		'_chem_link_chir.volume_three'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_related.related_name	'_chem_link_chir.volume_three_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms_cubed'


save__chem_link_chir.volume_three_esd.

_item_description.description

;              
The estimated standard deviation of
               _chem_link_chir.volume_three.
;


_item.name		'_chem_link_chir.volume_three_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_related.related_name	'_chem_link_chir.volume_three'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms_cubed'


save__chem_link_chir_atom.atom_comp_id.

_item_description.description

;              
This data item indicates whether the atom bonded to a chiral
               atom is found in the first or the second of the two components
               connected by the linkage.
;


_item.name		'_chem_link_chir_atom.atom_comp_id'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_enumeration.value
	_item_enumeration.detail

		1
		'the atom is in component 1'

		2
		'the atom is in component 2'


_item_type.code		ucode


save__chem_link_chir_atom.atom_id.

_item_description.description

;              
The id of an atom bonded to the chiral atom.

               As this data item does not point to a specific atom in a
               specific chemical component, it is not a child in the linkage
               sense.
;


_item.name		'_chem_link_chir_atom.atom_id'

_item.mandatory_code	yes

_item_type.code		char


save__chem_link_chir_atom.chir_id.

_item_description.description

;              
This data item is a pointer to _chem_link_chir.id in the
               CHEM_LINK_CHIR category.
;


_item.name		'_chem_link_chir_atom.chir_id'

_item.mandatory_code	yes


save__chem_link_chir_atom.dev.

_item_description.description

;              
The estimated standard deviation of the position of this atom
               from the plane defined by all of the atoms in the plane.
;


_item.name		'_chem_link_chir_atom.dev'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float

_item_units.code	'angstroms'


save__chem_link_plane.id.

_item_description.description

;              
The value of _chem_link_plane.id must uniquely identify a record
               in the CHEM_LINK_PLANE list.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_chem_link_plane.id'
		chem_link_plane
		yes

		'_chem_link_plane_atom.plane_id'
		chem_link_plane_atom
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_chem_link_plane_atom.plane_id'
		'_chem_link_plane.id'


_item_type.code		char


save__chem_link_plane.link_id.

_item_description.description

;              
This data item is a pointer to _chem_link.id in the CHEM_LINK
               category.
;


_item.name		'_chem_link_plane.link_id'

_item.mandatory_code	yes


save__chem_link_plane.number_atoms_all.

_item_description.description

;              
The total number of atoms in the plane.
;


_item.name		'_chem_link_plane.number_atoms_all'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		int


save__chem_link_plane.number_atoms_nh.

_item_description.description

;              
The number of non-hydrogen atoms in the plane.
;


_item.name		'_chem_link_plane.number_atoms_nh'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		int


save__chem_link_plane_atom.atom_comp_id.

_item_description.description

;              
This data item indicates whether the atom in a plane is found in
               the first or the second of the two components connected by the
               linkage.
;


_item.name		'_chem_link_plane_atom.atom_comp_id'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_enumeration.value
	_item_enumeration.detail

		1
		'the atom is in component 1'

		2
		'the atom is in component 2'


_item_type.code		ucode


save__chem_link_plane_atom.atom_id.

_item_description.description

;              
The id of an atom involved in the plane.

               As this data item does not point to a specific atom in a
               specific chemical component, it is not a child in the linkage
               sense.
;


_item.name		'_chem_link_plane_atom.atom_id'

_item.mandatory_code	yes

_item_type.code		char


save__chem_link_plane_atom.plane_id.

_item_description.description

;              
This data item is a pointer to _chem_link_plane.id in the
               CHEM_LINK_PLANE category.
;


_item.name		'_chem_link_plane_atom.plane_id'

_item.mandatory_code	yes


save__chem_link_tor.atom_1_comp_id.

_item_description.description

;              
This data item indicates whether atom 1 is found in the first
               or the second of the two components connected by the linkage.
;


_item.name		'_chem_link_tor.atom_1_comp_id'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_dependent.dependent_name

		'_chem_link_tor.atom_2_comp_id'

		'_chem_link_tor.atom_3_comp_id'

		'_chem_link_tor.atom_4_comp_id'


loop_

	_item_enumeration.value
	_item_enumeration.detail

		1
		'the atom is in component 1'

		2
		'the atom is in component 2'


_item_type.code		ucode


save__chem_link_tor.atom_2_comp_id.

_item_description.description

;              
This data item indicates whether atom 2 is found in the first
               or the second of the two components connected by the linkage.
;


_item.name		'_chem_link_tor.atom_2_comp_id'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_dependent.dependent_name

		'_chem_link_tor.atom_1_comp_id'

		'_chem_link_tor.atom_3_comp_id'

		'_chem_link_tor.atom_4_comp_id'


loop_

	_item_enumeration.value
	_item_enumeration.detail

		1
		'the atom is in component 1'

		2
		'the atom is in component 2'


_item_type.code		ucode


save__chem_link_tor.atom_3_comp_id.

_item_description.description

;              
This data item indicates whether atom 3 is found in the first
               or the second of the two components connected by the linkage.
;


_item.name		'_chem_link_tor.atom_3_comp_id'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_dependent.dependent_name

		'_chem_link_tor.atom_1_comp_id'

		'_chem_link_tor.atom_2_comp_id'

		'_chem_link_tor.atom_4_comp_id'


loop_

	_item_enumeration.value
	_item_enumeration.detail

		1
		'the atom is in component 1'

		2
		'the atom is in component 2'


_item_type.code		ucode


save__chem_link_tor.atom_4_comp_id.

_item_description.description

;              
This data item indicates whether atom 4 is found in the first
               or the second of the two components connected by the linkage.
;


_item.name		'_chem_link_tor.atom_4_comp_id'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_dependent.dependent_name

		'_chem_link_tor.atom_1_comp_id'

		'_chem_link_tor.atom_2_comp_id'

		'_chem_link_tor.atom_3_comp_id'


loop_

	_item_enumeration.value
	_item_enumeration.detail

		1
		'the atom is in component 1'

		2
		'the atom is in component 2'


_item_type.code		ucode


save__chem_link_tor.atom_id_1.

_item_description.description

;              
The id of the first of the four atoms that define the torsion
               angle.

               As this data item does not point to a specific atom in a
               specific chemical component, it is not a child in the linkage
               sense.
;


_item.name		'_chem_link_tor.atom_id_1'

_item.mandatory_code	yes

loop_

	_item_dependent.dependent_name

		'_chem_link_tor.atom_id_2'

		'_chem_link_tor.atom_id_3'

		'_chem_link_tor.atom_id_4'


_item_type.code		char


save__chem_link_tor.atom_id_2.

_item_description.description

;              
The id of the second of the four atoms that define the torsion
               angle.

               As this data item does not point to a specific atom in a
               specific chemical component, it is not a child in the linkage
               sense.
;


_item.name		'_chem_link_tor.atom_id_2'

_item.mandatory_code	yes

loop_

	_item_dependent.dependent_name

		'_chem_link_tor.atom_id_1'

		'_chem_link_tor.atom_id_3'

		'_chem_link_tor.atom_id_4'


_item_type.code		char


save__chem_link_tor.atom_id_3.

_item_description.description

;              
The id of the third of the four atoms that define the torsion
               angle.

               As this data item does not point to a specific atom in a
               specific chemical component, it is not a child in the linkage
               sense.
;


_item.name		'_chem_link_tor.atom_id_3'

_item.mandatory_code	yes

loop_

	_item_dependent.dependent_name

		'_chem_link_tor.atom_id_1'

		'_chem_link_tor.atom_id_2'

		'_chem_link_tor.atom_id_4'


_item_type.code		char


save__chem_link_tor.atom_id_4.

_item_description.description

;              
The id of the fourth of the four atoms that define the torsion
               angle.

               As this data item does not point to a specific atom in a
               specific chemical component, it is not a child in the linkage
               sense.
;


_item.name		'_chem_link_tor.atom_id_4'

_item.mandatory_code	yes

loop_

	_item_dependent.dependent_name

		'_chem_link_tor.atom_id_1'

		'_chem_link_tor.atom_id_2'

		'_chem_link_tor.atom_id_3'


_item_type.code		char


save__chem_link_tor.id.

_item_description.description

;              
The value of _chem_link_tor.id must uniquely identify a
               record in the CHEM_LINK_TOR list.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_chem_link_tor.id'
		chem_link_tor
		yes

		'_chem_link_tor_value.tor_id'
		chem_link_tor_value
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_chem_link_tor_value.tor_id'
		'_chem_link_tor.id'


_item_type.code		char


save__chem_link_tor.link_id.

_item_description.description

;              
This data item is a pointer to _chem_link.id in the CHEM_LINK
               category.
;


_item.name		'_chem_link_tor.link_id'

_item.mandatory_code	yes


save__chem_link_tor_value.angle.

_item_description.description

;              
A value that should be taken as a potential target value for the
               torsion angle associated with the specified atoms, expressed in
               degrees.
;


_item.name		'_chem_link_tor_value.angle'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_range.maximum
	_item_range.minimum

		180.0
		180.0

		180.0
		-180.0

		-180.0
		-180.0


_item_related.related_name	'_chem_link_tor_value.angle_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'degrees'


save__chem_link_tor_value.angle_esd.

_item_description.description

;              
The estimated standard deviation of _chem_link_tor_value.angle.
;


_item.name		'_chem_link_tor_value.angle_esd'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_range.maximum
	_item_range.minimum

		180.0
		180.0

		180.0
		-180.0

		-180.0
		-180.0


_item_related.related_name	'_chem_link_tor_value.angle'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'degrees'


save__chem_link_tor_value.dist.

_item_description.description

;              
A value that should be taken as a potential target value for the
               torsion angle associated with the specified atoms, expressed as
               the distance between the atoms specified by
               _chem_link_tor.atom_id_1 and _chem_link_tor.atom_id_4 in the
               referenced record in the CHEM_LINK_TOR list.  Note that the
               torsion angle cannot be fully specified by a distance (for
               instance, a torsion angle of -60 will yield the same distance as
               a 60 degree angle).  However the distance specification can be
               useful for refinement in situations in which the angle is already
               close to the desired value.
;


_item.name		'_chem_link_tor_value.dist'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_chem_link_tor_value.dist_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms'


save__chem_link_tor_value.dist_esd.

_item_description.description

;              
The estimated standard deviation of
               _chem_link_tor_value.dist_esd.
;


_item.name		'_chem_link_tor_value.dist_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_chem_link_tor_value.dist'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms'


save__chem_link_tor_value.tor_id.

_item_description.description

;              
This data item is a pointer to _chem_link_tor.id in the
               CHEM_LINK_TOR category.
;


_item.name		'_chem_link_tor_value.tor_id'

_item.mandatory_code	yes


save__chemical.compound_source.

_item_description.description

;              
Description of the source of the compound under study, or of the
               parent  molecule if a simple derivative is studied. This includes
               the place of discovery for minerals or the actual source of a
               natural product.
;


_item.name		'_chemical.compound_source'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_chemical_compound_source'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char

loop_

	_item_examples.case

		'From Norilsk (USSR)'

		'Extracted from the bark of Cinchona Naturalis'



save__chemical.melting_point.

_item_description.description

;              
The melting point in degrees Kelvin of the crystal.
;


_item.name		'_chemical.melting_point'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_chemical_melting_point'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'kelvin'


save__chemical.name_common.

_item_description.description

;              
Trivial name by which the compound is commonly known.
;


_item.name		'_chemical.name_common'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_chemical_name_common'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'1-bromoestradiol'


save__chemical.name_mineral.

_item_description.description

;              
Mineral name accepted by the International Mineralogical
               Association. Use only for natural minerals. See also
               _chemical.compound_source.
;


_item.name		'_chemical.name_mineral'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_chemical_name_mineral'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'chalcopyrite'


save__chemical.name_structure_type.

_item_description.description

;              
Commonly used structure-type name. Usually only applied to
               minerals or inorganic compounds.
;


_item.name		'_chemical.name_structure_type'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_chemical_name_structure_type'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

loop_

	_item_examples.case

		'perovskite'

		'sphalerite'

		'A15'



save__chemical.name_systematic.

_item_description.description

;              
IUPAC or Chemical Abstracts full name of compound.
;


_item.name		'_chemical.name_systematic'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_chemical_name_systematic'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'1-bromoestra-1,3,5(10)-triene-3,17\b-diol'


save__chemical_conn_atom.charge.

_item_description.description

;              
The net integer charge assigned to this atom.  This is the
               formal charge assignment normally found in chemical diagrams.
;


_item.name		'_chemical_conn_atom.charge'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_chemical_conn_atom_charge'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	0

loop_

	_item_range.maximum
	_item_range.minimum

		6
		6

		6
		-6

		-6
		-6


_item_type.code		int

loop_

	_item_examples.case
	_item_examples.detail

		1
		'for an ammonium nitrogen'

		-1
		'for a chloride ion'



save__chemical_conn_atom.display_x.

_item_description.description

;              
The 2D Cartesian x coordinate of the position of this atom in a
               recognisable chemical diagram. The coordinate origin is at the
               lower left corner, the x axis is horizontal and the y axis
               is vertical. The coordinates must lie in the range 0.0 to 1.0.
               These coordinates can be obtained from projections of a suitable
               uncluttered view of the molecular structure. If absent, values
               will be assigned by the journals' or database staff.
;


_item.name		'_chemical_conn_atom.display_x'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_chemical_conn_atom_display_x'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_dependent.dependent_name	'_chemical_conn_atom.display_y'

loop_

	_item_range.maximum
	_item_range.minimum

		1.0
		1.0

		1.0
		0.0

		0.0
		0.0


_item_type.code		float


save__chemical_conn_atom.display_y.

_item_description.description

;              
The 2D Cartesian y coordinate of the position of this atom in a
               recognisable chemical diagram. The coordinate origin is at the
               lower left corner, the x axis is horizontal and the y axis
               is vertical. The coordinates must lie in the range 0.0 to 1.0.
               These coordinates can be obtained from projections of a suitable
               uncluttered view of the molecular structure. If absent, values
               will be assigned by the journals' or database staff.
;


_item.name		'_chemical_conn_atom.display_y'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_chemical_conn_atom_display_y'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_dependent.dependent_name	'_chemical_conn_atom.display_x'

loop_

	_item_range.maximum
	_item_range.minimum

		1.0
		1.0

		1.0
		0.0

		0.0
		0.0


_item_type.code		float


save__chemical_conn_atom.NCA.

_item_description.description

;              
The Number of Connected Atoms excluding terminal hydrogen atoms.
;


_item.name		'_chemical_conn_atom.NCA'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_chemical_conn_atom_NCA'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__chemical_conn_atom.NH.

_item_description.description

;              
The total number of hydrogen atoms attached to this atom,
               regardless of whether they are included in the refinement or
               the ATOM_SITE list. This number will be the same as
               _atom_site.attached_hydrogens only if none of the hydrogen
               atoms appear in the ATOM_SITE list.
;


_item.name		'_chemical_conn_atom.NH'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_chemical_conn_atom_NH'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__chemical_conn_atom.number.

_item_description.description

;              
The chemical sequence number to be associated with this atom.
               Within an ATOM_SITE list this number must match with one of
               the _atom_site.chemical_conn_number values.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_chemical_conn_atom.number'
		chemical_conn_atom
		yes

		'_atom_site.chemical_conn_number'
		atom_site
		no

		'_chemical_conn_bond.atom_1'
		chemical_conn_bond
		yes

		'_chemical_conn_bond.atom_2'
		chemical_conn_bond
		yes


_item_aliases.alias_name	'_chemical_conn_atom_number'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.chemical_conn_number'
		'_chemical_conn_atom.number'

		'_chemical_conn_bond.atom_1'
		'_chemical_conn_atom.number'

		'_chemical_conn_bond.atom_2'
		'_chemical_conn_atom.number'


loop_

	_item_range.maximum
	_item_range.minimum

		.
		1

		1
		1


_item_type.code		int


save__chemical_conn_atom.number.

_item_description.description

;              
The chemical sequence number to be associated with this atom.
               Within an ATOM_SITE list this number must match with one of
               the _atom_site.chemical_conn_number values.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_chemical_conn_atom.number'
		chemical_conn_atom
		yes

		'_atom_site.chemical_conn_number'
		atom_site
		no

		'_chemical_conn_bond.atom_1'
		chemical_conn_bond
		yes

		'_chemical_conn_bond.atom_2'
		chemical_conn_bond
		yes


_item_aliases.alias_name	'_chemical_conn_atom_number'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.chemical_conn_number'
		'_chemical_conn_atom.number'

		'_chemical_conn_bond.atom_1'
		'_chemical_conn_atom.number'

		'_chemical_conn_bond.atom_2'
		'_chemical_conn_atom.number'


loop_

	_item_range.maximum
	_item_range.minimum

		.
		1

		1
		1


_item_type.code		int


save__chemical_conn_atom.type_symbol.

_item_description.description

;              
This data item is a pointer to _atom_type.symbol in the
               ATOM_TYPE category.
;


_item.name		'_chemical_conn_atom.type_symbol'

_item.mandatory_code	yes

_item_aliases.alias_name	'_chemical_conn_atom_type_symbol'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'


save__chemical_conn_bond.atom_1.

_item_description.description

;              
This data item is a pointer to _chemical_conn_atom.number in the
               CHEMICAL_CONN_ATOM category.
;


_item.name		'_chemical_conn_bond.atom_1'

_item.mandatory_code	yes

_item_aliases.alias_name	'_chemical_conn_bond_atom_1'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_dependent.dependent_name	'_chemical_conn_bond.atom_2'


save__chemical_conn_bond.atom_2.

_item_description.description

;              
This data item is a pointer to _chemical_conn_atom.number in the
               CHEMICAL_CONN_ATOM category.
;


_item.name		'_chemical_conn_bond.atom_2'

_item.mandatory_code	yes

_item_aliases.alias_name	'_chemical_conn_bond_atom_2'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_dependent.dependent_name	'_chemical_conn_bond.atom_1'


save__chemical_conn_bond.type.

_item_description.description

;              
The chemical bond type associated with the connection between
               the two sites _chemical_conn_bond.atom_1 and *_2.
;


_item.name		'_chemical_conn_bond.type'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_chemical_conn_bond_type'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	sing

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		sing
		'single bond'

		doub
		'double bond'

		trip
		'triple bond'

		quad
		'quadruple bond'

		arom
		'aromatic bond'

		poly
		'polymeric bond'

		delo
		'delocalised double bond'

		pi
		'pi bond'



save__chemical_formula.analytical.

_item_description.description

;              
Formula determined by standard chemical analysis including trace
               elements. See the CHEMICAL_FORMULA category description for 
               rules for writing chemical formulae. Parentheses are used only
               for e.s.d.'s.
;


_item.name		'_chemical_formula.analytical'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_chemical_formula_analytical'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'Fe2.45(2)  Ni1.60(3)  S4'


save__chemical_formula.moiety.

_item_description.description

;              
Formula with each discrete bonded residue or ion shown as a
               separate moiety. See the CHEMICAL_FORUMULA category description
               for rules for writing chemical formulae. In addition to the 
               general formulae requirements, the following rules apply:
                  1. Moieties are separated by commas ','.
                  2. The order of elements within a moiety follows general rule
                     5 in _chemical_formula.appendix.
                  3. Parentheses are not used within moieties but may surround
                     a moiety.  Parentheses may not be nested.
                  4. Charges should be placed at the end of the moiety. The
                     charge '+' or '-' may be preceded by a numerical multiplier
                     and should be separated from the last (element symbol +
                     count) by a space. Pre- or post-multipliers may be used for
                     individual moieties.
;


_item.name		'_chemical_formula.moiety'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_chemical_formula_moiety'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

loop_

	_item_examples.case

		'C7 H4 Cl Hg N O3 S'

		'C12 H17 N4 O S 1+, C6 H2 N3 O7 1-'

		'C12 H16 N2 O6, 5(H2 O1)'

		"(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)"



save__chemical_formula.structural.

_item_description.description

;              
See the CHEMICAL_FORMULA category description for the rules for
               writing chemical formulae for inorganics, organometallics, metal
               complexes etc., in which  bonded groups are preserved as 
               discrete entities within parentheses, with post-multipliers as
               required. The order of the elements should give as much 
               information as possible about the chemical structure. 
               Parentheses may be used and nested as required. This formula
               should correspond to the structure as actually reported, i.e.
               trace elements not included in atom type and atom site data
               should not be included in this formula (see also
               _chemical_formula.analytical).
;


_item.name		'_chemical_formula.structural'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_chemical_formula_structural'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

loop_

	_item_examples.case

		'Ca ((Cl O3)2 O)2 (H2 O)6'

		'(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2'



save__chemical_formula.sum.

_item_description.description

;              
See the CHEMICAL_FORMULA category description  for the rules
               for writing chemical formulae in which all discrete bonded
               residues and ions are summed over the constituent elements,
               following the ordering given in general rule 5 in the
               CHEMICAL_FORMULA category description.  Parentheses are not
               normally used.
;


_item.name		'_chemical_formula.sum'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_chemical_formula_sum'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

loop_

	_item_examples.case

		'C18 H19 N7 O8 S'



save__chemical_formula.weight.

_item_description.description

;              
Formula mass in daltons. This mass should correspond to the
               formulae given under _chemical_formula.structural, 
               chemical_formula.moiety or chemical_forumula.sum and, 
               together with the Z value and cell parameters, should
               yield the density given as _exptl_crystal.density_diffrn.
;


_item.name		'_chemical_formula.weight'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_chemical_formula_weight'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		1.0

		1.0
		1.0


_item_type.code		float


save__chemical_formula.weight_meas.

_item_description.description

;              
Formula mass in daltons measured by a non-diffraction experiment.
;


_item.name		'_chemical_formula.weight_meas'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_chemical_formula_weight_meas'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		1.0

		1.0
		1.0


_item_type.code		float


save__citation.abstract.

_item_description.description

;              
Abstract for the citation. This will be used most when the
               citation is extracted from a bibliographic database that
               contains full text or abstract information.
;


_item.name		'_citation.abstract'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__citation.book_coden_ISBN.

_item_description.description

;              
The International Standard Book Number (ISBN) code assigned to
               the book cited;  relevant for book chapters.
;


_item.name		'_citation.book_coden_ISBN'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char


save__citation.book_publisher.

_item_description.description

;              
The name and location of the publisher of the citation; relevant
               for book chapters.
;


_item.name		'_citation.book_publisher'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case	'John Wiley and Sons, New York'


save__citation.book_title.

_item_description.description

;              
The title of the book in which the citation appeared;  relevant
               for book chapters.
;


_item.name		'_citation.book_title'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__citation.coordinate_linkage.

_item_description.description

;              
_citation.coordinate_linkage states whether or not this citation
               is concerned with precisely the set of coordinates given in the
               data block.  If, for instance, the publication described the same
               structure, but the coordinates had undergone further refinement
               prior to creation of the data block, the value of this data item
               would be no.
;


_item.name		'_citation.coordinate_linkage'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		no
		'citation not directly linked to coordinates'

		n
		'abbreviation for "no"'

		yes
		'citation directly linked to coordinates'

		y
		'abbreviation for "yes"'



save__citation.country.

_item_description.description

;              
The country of publication;  relevant for both journal articles
               and book chapters.
;


_item.name		'_citation.country'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char


save__citation.details.

_item_description.description

;              
A description of special aspects that describe the relationship
               of the contents of the data block to the literature item cited.
;


_item.name		'_citation.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		;                                 
		citation relates to this precise
		                                  coordinate set
		;

		;                                 
		citation relates to earlier low-resolution
		                                  structure
		;

		;                                 
		citation relates to further refinement of
		                                  structure reported in citation 2
		;



save__citation.id.

_item_description.description

;              
The value of _citation.id must uniquely identify a record in the
               CITATION list.

               The _citation.id 'primary' should be used to indicate the
               citation that the author(s) consider to be the most pertinent to
               the contents of the data block.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_citation.id'
		citation
		yes

		'_citation_author.citation_id'
		citation_author
		yes

		'_citation_editor.citation_id'
		citation_editor
		yes

		'_comp_prog.citation_id'
		comp_prog
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_citation_author.citation_id'
		'_citation.id'

		'_citation_editor.citation_id'
		'_citation.id'

		'_comp_prog.citation_id'
		'_citation.id'


_item_type.code		char

loop_

	_item_examples.case

		'primary'

		'1'

		'2'



save__citation.journal_abbrev.

_item_description.description

;              
Abbreviated name of the journal cited;  abbreviations are
               according to the rules of ??
;


_item.name		'_citation.journal_abbrev'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char

_item_examples.case	'J. Mol. Biol.'


save__citation.journal_coden_ASTM.

_item_description.description

;              
The American Society for Testing of Materials (ASTM) code
               assigned to the journal cited;  relevant for journal articles.
;


_item.name		'_citation.journal_coden_ASTM'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char


save__citation.journal_coden_ISSN.

_item_description.description

;              
The International Standard Serial Number (ISSN) code assigned to
               the journal cited;  relevant for journal articles.
;


_item.name		'_citation.journal_coden_ISSN'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char


save__citation.journal_coden_PDB.

_item_description.description

;              
The Protein Data Bank (PDB) code assigned to the journal cited;
               relevant for journal articles.
;


_item.name		'_citation.journal_coden_PDB'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char

_item_examples.case	'070'


save__citation.journal_full.

_item_description.description

;              
Full name of the journal cited;  relevant for journal articles.
;


_item.name		'_citation.journal_full'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case	'Journal of Molecular Biology'


save__citation.journal_issue.

_item_description.description

;              
Issue number of the journal cited;  relevant for journal
               articles.
;


_item.name		'_citation.journal_issue'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char

_item_examples.case	'2'


save__citation.journal_volume.

_item_description.description

;              
Volume number of the journal cited;  relevant for journal
               articles.
;


_item.name		'_citation.journal_volume'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char

_item_examples.case	'174'


save__citation.language.

_item_description.description

;              
Language in which the citation appears.
;


_item.name		'_citation.language'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char

_item_examples.case	'german'


save__citation.Medline_AN.

_item_description.description

;              
Accession number used by Medline to categorize a specific
               bibliographic entry.
;


_item.name		'_citation.Medline_AN'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		1

		1
		1


_item_type.code		int

_item_examples.case	89064067


save__citation.page_first.

_item_description.description

;              
The first page of the citation;  relevant for journal
               articles and book chapters.
;


_item.name		'_citation.page_first'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char


save__citation.page_last.

_item_description.description

;              
The last page of the citation;  relevant for journal
               articles and book chapters.
;


_item.name		'_citation.page_last'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char


save__citation.title.

_item_description.description

;              
The title of the citation;  relevant for both journal articles
               and book chapters.
;


_item.name		'_citation.title'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case

;                                 
Structure of Blah-Blah at 2.1 \%Angstr\"om
                                  Resolution.
;



save__citation.year.

_item_description.description

;              
The year of the citation;  relevant for both journal articles
               and book chapters.
;


_item.name		'_citation.year'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		int

_item_examples.case	1984


save__citation_author.citation_id.

_item_description.description

;              
This data item is a pointer to _citation.id in the CITATION
               category.
;


_item.name		'_citation_author.citation_id'

_item.mandatory_code	yes


save__citation_author.name.

_item_description.description

;              
Name of an author of the citation;  relevant for both journal
               articles and book chapters.

               The family name(s) followed by a comma, precedes the first
               name(s) or initial(s).
;


_item.name		'_citation_author.name'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		char

loop_

	_item_examples.case

		'Bleary, Percival R.'

		"O'Neil, F.K."

		'Van den Bossche, G.'

		'Yang, D.-L.'

		'Simonov, Yu.A'



save__citation_author.ordinal.

_item_description.description

;             
This data item defines the order of the author's name in the
              list of authors of a citation.
;


_item.name		'_citation_author.ordinal'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		int


save__citation_editor.citation_id.

_item_description.description

;              
This data item is a pointer to _citation.id in the CITATION
               category.
;


_item.name		'_citation_editor.citation_id'

_item.mandatory_code	yes


save__citation_editor.name.

_item_description.description

;              
Names of an editor of the citation;  relevant for book chapters.

               The family name(s) followed by a comma, precedes the first
               name(s) or initial(s).
;


_item.name		'_citation_editor.name'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char

loop_

	_item_examples.case

		'Bleary, Percival R.'

		"O'Neil, F.K."

		'Van den Bossche, G.'

		'Yang, D.-L.'

		'Simonov, Yu.A'



save__comp_prog.citation_id.

_item_description.description

;              
This data item is a pointer to _citation.id in the CITATION
               category.
;


_item.name		'_comp_prog.citation_id'

_item.mandatory_code	yes


save__comp_prog.name.

_item_description.description

;              
The common name for the computer program.
;


_item.name		'_comp_prog.name'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'Merlot'

		'O'

		'Xengen'

		'X-plor'



save__comp_prog.task.

_item_description.description

;              
The task for which the computer program was employed.
;


_item.name		'_comp_prog.task'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		uchar

loop_

	_item_enumeration.value

		'cell refinement'

		'data collection'

		'data reduction'

		'molecular graphics'

		'phasing averaging'

		'phasing MAD'

		'phasing MIR'

		'phasing MR'

		'publication material'

		'structure refinement'



save__comp_prog.version.

_item_description.description

;              
The version of the computer program.
;


_item.name		'_comp_prog.version'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char


save__computing.cell_refinement.

_item_description.description

;              
Software used in refining the cell.

               Give the program or package name and a brief reference.
;


_item.name		'_computing.cell_refinement'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_computing_cell_refinement'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'CAD4 (Enraf Nonius)'


save__computing.data_collection.

_item_description.description

;              
Software used for data collection.

               Give the program or package name and a brief reference.
;


_item.name		'_computing.data_collection'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_computing_data_collection'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'CAD4 (Enraf Nonius)'


save__computing.data_reduction.

_item_description.description

;              
Software used for data reduction.

               Give the program or package name and a brief reference.
;


_item.name		'_computing.data_reduction'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_computing_data_reduction'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'DIFDAT, SORTRF, ADDREF (XTAL3.0, 1990)'


save__computing.molecular_graphics.

_item_description.description

;              
Software used for molecular graphics.

               Give the program or package name and a brief reference.
;


_item.name		'_computing.molecular_graphics'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_computing_molecular_graphics'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'FRODO (Jones, 1986) & ORTEP (Johnson, 1965)'


save__computing.publication_material.

_item_description.description

;              
Software used for generating material for publication.

               Give the program or package name and a brief reference.
;


_item.name		'_computing.publication_material'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_computing_publication_material'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__computing.structure_refinement.

_item_description.description

;              
Software used for refinement of the structure.

               Give the program or package name and a brief reference.
;


_item.name		'_computing.structure_refinement'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_computing_structure_refinement'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

loop_

	_item_examples.case

		'SHELX85 (Sheldrick, 1985)'

		'X-PLOR (Brunger, 198?)'



save__computing.structure_solution.

_item_description.description

;              
Software used for solution of the structure.

               Give the program or package name and a brief reference.
;


_item.name		'_computing.structure_solution'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_computing_structure_solution'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'SHELX85 (Sheldrick, 1985)'


save__database.code_CAS.

_item_description.description

;              
The code assigned by Chemical Abstracts.
;


_item.name		'_database.code_CAS'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_database_code_CAS'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_related.related_name
	_item_related.function_code

		'_database_2.database_id'
		'replacedby'

		'_database_2.database_code'
		'replacedby'


_item_type.code		char


save__database.code_CSD.

_item_description.description

;              
The code assigned by Cambridge Structural Database (organic and
               metal-organic compounds).
;


_item.name		'_database.code_CSD'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_database_code_CSD'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_related.related_name
	_item_related.function_code

		'_database_2.database_id'
		'replacedby'

		'_database_2.database_code'
		'replacedby'


_item_type.code		char


save__database.code_ICSD.

_item_description.description

;              
The code assigned by the Inorganic Crystal Structure Data Base.
;


_item.name		'_database.code_ICSD'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_database_code_ICSD'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_related.related_name
	_item_related.function_code

		'_database_2.database_id'
		'replacedby'

		'_database_2.database_code'
		'replacedby'


_item_type.code		char


save__database.code_MDF.

_item_description.description

;              
The code assigned by the Metals Data File (metal structures).
;


_item.name		'_database.code_MDF'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_database_code_MDF'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_related.related_name
	_item_related.function_code

		'_database_2.database_id'
		'replacedby'

		'_database_2.database_code'
		'replacedby'


_item_type.code		char


save__database.code_NBS.

_item_description.description

;              
The code assigned by the NBS (NIST) Crystal Data Database
               (lattice parameters).
;


_item.name		'_database.code_NBS'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_database_code_NBS'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_related.related_name
	_item_related.function_code

		'_database_2.database_id'
		'replacedby'

		'_database_2.database_code'
		'replacedby'


_item_type.code		char


save__database.code_PDF.

_item_description.description

;              
The code assigned by the Powder Diffraction File (JCPDS/ICDD).
;


_item.name		'_database.code_PDF'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_database_code_PDF'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_related.related_name
	_item_related.function_code

		'_database_2.database_id'
		'replacedby'

		'_database_2.database_code'
		'replacedby'


_item_type.code		char


save__database.journal_ASTM.

_item_description.description

;              
The ASTM coden for a journal as given in the Chemical Source
               List.
;


_item.name		'_database.journal_ASTM'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_database_journal_ASTM'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__database.journal_CSD.

_item_description.description

;              
The journal code used in the Cambridge Structural Database.
;


_item.name		'_database.journal_CSD'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_database_journal_CSD'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__database_2.database_code.

_item_description.description

;              
The code assigned by the database identified in
               _database_2.database_id.
;


_item.name		'_database_2.database_code'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_related.related_name
	_item_related.function_code

		'_database.code_CAS'
		'replaces'

		'_database.code_CSD'
		'replaces'

		'_database.code_ICSD'
		'replaces'

		'_database.code_MDF'
		'replaces'

		'_database.code_NBS'
		'replaces'

		'_database.code_PDF'
		'replaces'


_item_type.code		char

loop_

	_item_examples.case

		1ABC

		ABCDEF



save__database_2.database_id.

_item_description.description

;              
An abbreviation that identifies the database.
;


_item.name		'_database_2.database_id'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_related.related_name
	_item_related.function_code

		'_database.code_CAS'
		'replaces'

		'_database.code_CSD'
		'replaces'

		'_database.code_ICSD'
		'replaces'

		'_database.code_MDF'
		'replaces'

		'_database.code_NBS'
		'replaces'

		'_database.code_PDF'
		'replaces'


_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		CAS
		;                                 
		Chemical Abstracts
		;

		CSD
		;                                 
		Cambridge Structural Database
		                                  (organic and metal-organic compounds)
		;

		ICSD
		;                                 
		Inorganic Crystal Structure Data Base
		;

		MDF
		;                                 
		Metals Data File (metal structures)
		;

		NDB
		;                                 
		Nucleic Acid Database
		;

		NBS
		;                                 
		NBS (NIST) Crystal Data Database
		                                  (lattice parameters)
		;

		PDB
		;                                 
		Protein Data Bank
		;

		PDF
		;                                 
		Powder Diffraction File (JCPDS/ICDD)
		;



save__database_pdb_matrix.origx[1][1].

_item_description.description

;              
The [1][1] element of the PDB ORIGX matrix. 
;


_item.name		'_database_pdb_matrix.origx[1][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	1.0

_item_sub_category.id	matrix

_item_type.code		float


save__database_pdb_matrix.origx[1][2].

_item_description.description

;              
The [1][2] element of the PDB ORIGX matrix. 
;


_item.name		'_database_pdb_matrix.origx[1][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_sub_category.id	matrix

_item_type.code		float


save__database_pdb_matrix.origx[1][3].

_item_description.description

;              
The [1][3] element of the PDB ORIGX matrix. 
;


_item.name		'_database_pdb_matrix.origx[1][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_sub_category.id	matrix

_item_type.code		float


save__database_pdb_matrix.origx[2][1].

_item_description.description

;              
The [2][1] element of the PDB ORIGX matrix. 
;


_item.name		'_database_pdb_matrix.origx[2][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_sub_category.id	matrix

_item_type.code		float


save__database_pdb_matrix.origx[2][2].

_item_description.description

;              
The [2][2] element of the PDB ORIGX matrix. 
;


_item.name		'_database_pdb_matrix.origx[2][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	1.0

_item_sub_category.id	matrix

_item_type.code		float


save__database_pdb_matrix.origx[2][3].

_item_description.description

;              
The [2][3] element of the PDB ORIGX matrix. 
;


_item.name		'_database_pdb_matrix.origx[2][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_sub_category.id	matrix

_item_type.code		float


save__database_pdb_matrix.origx[3][1].

_item_description.description

;              
The [3][1] element of the PDB ORIGX matrix. 
;


_item.name		'_database_pdb_matrix.origx[3][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_sub_category.id	matrix

_item_type.code		float


save__database_pdb_matrix.origx[3][2].

_item_description.description

;              
The [3][2] element of the PDB ORIGX matrix. 
;


_item.name		'_database_pdb_matrix.origx[3][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_sub_category.id	matrix

_item_type.code		float


save__database_pdb_matrix.origx[3][3].

_item_description.description

;              
The [1][1] element of the PDB ORIGX matrix. 
;


_item.name		'_database_pdb_matrix.origx[3][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	1.0

_item_sub_category.id	matrix

_item_type.code		float


save__database_pdb_matrix.origx_vector[1].

_item_description.description

;              
The [1] element of the PDB ORIGX vector. 
;


_item.name		'_database_pdb_matrix.origx_vector[1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float

_item_default.value	0.0

_item_sub_category.id	vector


save__database_pdb_matrix.origx_vector[2].

_item_description.description

;              
The [2] element of the PDB ORIGX vector. 
;


_item.name		'_database_pdb_matrix.origx_vector[2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float

_item_default.value	0.0

_item_sub_category.id	vector


save__database_pdb_matrix.origx_vector[3].

_item_description.description

;              
The [3] element of the PDB ORIGX vector. 
;


_item.name		'_database_pdb_matrix.origx_vector[3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float

_item_default.value	0.0

_item_sub_category.id	vector


save__database_pdb_matrix.scale[1][1].

_item_description.description

;              
The [1][1] element of the PDB SCALE matrix. 
;


_item.name		'_database_pdb_matrix.scale[1][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	1.0

_item_sub_category.id	matrix

_item_type.code		float


save__database_pdb_matrix.scale[1][2].

_item_description.description

;              
The [1][2] element of the PDB SCALE matrix. 
;


_item.name		'_database_pdb_matrix.scale[1][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_sub_category.id	matrix

_item_type.code		float


save__database_pdb_matrix.scale[1][3].

_item_description.description

;              
The [1][3] element of the PDB SCALE matrix. 
;


_item.name		'_database_pdb_matrix.scale[1][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_sub_category.id	matrix

_item_type.code		float


save__database_pdb_matrix.scale[2][1].

_item_description.description

;              
The [2][1] element of the PDB SCALE matrix. 
;


_item.name		'_database_pdb_matrix.scale[2][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_sub_category.id	matrix

_item_type.code		float


save__database_pdb_matrix.scale[2][2].

_item_description.description

;              
The [2][2] element of the PDB SCALE matrix. 
;


_item.name		'_database_pdb_matrix.scale[2][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	1.0

_item_sub_category.id	matrix

_item_type.code		float


save__database_pdb_matrix.scale[2][3].

_item_description.description

;              
The [2][3] element of the PDB SCALE matrix. 
;


_item.name		'_database_pdb_matrix.scale[2][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_sub_category.id	matrix

_item_type.code		float


save__database_pdb_matrix.scale[3][1].

_item_description.description

;              
The [3][1] element of the PDB SCALE matrix. 
;


_item.name		'_database_pdb_matrix.scale[3][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_sub_category.id	matrix

_item_type.code		float


save__database_pdb_matrix.scale[3][2].

_item_description.description

;              
The [3][2] element of the PDB SCALE matrix. 
;


_item.name		'_database_pdb_matrix.scale[3][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_sub_category.id	matrix

_item_type.code		float


save__database_pdb_matrix.scale[3][3].

_item_description.description

;              
The [1][1] element of the PDB SCALE matrix. 
;


_item.name		'_database_pdb_matrix.scale[3][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	1.0

_item_sub_category.id	matrix

_item_type.code		float


save__database_pdb_matrix.scale_vector[1].

_item_description.description

;              
The [1] element of the PDB SCALE vector. 
;


_item.name		'_database_pdb_matrix.scale_vector[1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float

_item_default.value	0.0

_item_sub_category.id	vector


save__database_pdb_matrix.scale_vector[2].

_item_description.description

;              
The [2] element of the PDB SCALE vector. 
;


_item.name		'_database_pdb_matrix.scale_vector[2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float

_item_default.value	0.0

_item_sub_category.id	vector


save__database_pdb_matrix.scale_vector[3].

_item_description.description

;              
The [3] element of the PDB SCALE vector. 
;


_item.name		'_database_pdb_matrix.scale_vector[3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float

_item_default.value	0.0

_item_sub_category.id	vector


save__database_PDB_remark.id.

_item_description.description

;              
A unique identifier for the PDB remark record.
;


_item.name		'_database_PDB_remark.id'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		int


save__database_PDB_remark.text.

_item_description.description

;              
The full text of the PDB remark record.
;


_item.name		'_database_PDB_remark.text'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__database_PDB_rev.author_name.

_item_description.description

;              
The name of the person responsible for submitting this revision
               to the PDB.

               The family name(s) followed by a comma, precedes the first
               name(s) or initial(s).
;


_item.name		'_database_PDB_rev.author_name'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char

loop_

	_item_examples.case

		'Bleary, Percival R.'

		"O'Neil, F.K."

		'Van den Bossche, G.'

		'Yang, D.-L.'

		'Simonov, Yu.A'



save__database_PDB_rev.date.

_item_description.description

;              
Date the PDB revision took place. Taken from the REVDAT record.
;


_item.name		'_database_PDB_rev.date'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		yyyy-mm-dd


save__database_PDB_rev.date_original.

_item_description.description

;              
Date the entry first entered the PDB database in the form:
               yyyy-mm-dd. Taken from the PDB HEADER record.
;


_item.name		'_database_PDB_rev.date_original'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		yyyy-mm-dd

_item_examples.case	'1980-08-21'


save__database_PDB_rev.mod_type.

_item_description.description

;              
Taken from the REVDAT record.  Refer to the Protein Data Bank
               format description for details.
;


_item.name		'_database_PDB_rev.mod_type'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		int

loop_

	_item_enumeration.value
	_item_enumeration.detail

		0
		'initial entry'

		1
		'all other types of modification'

		2
		'modifications to CONECT records'

		3
		;                                     
		modifications affecting the coordinates
		                                      or their transforms (CRYST1, ORIGX, SCALE,
		                                      MTRIX, TVECT, ATOM, HETATM, SIGATM
		                                      records)
		;



save__database_PDB_rev.num.

_item_description.description

;              
The value of _database_PDB_rev.num must uniquely and
               sequentially identify a record in the _database_PDB_rev. list.

               Note that this item must be a number, and that modification
               numbers will be assigned in increasing numerical order.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_database_PDB_rev.num'
		database_PDB_rev
		yes

		'_database_PDB_rev_record.rev_num'
		database_PDB_rev_record
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_database_PDB_rev_record.rev_num'
		'_database_PDB_rev.num'


_item_type.code		int


save__database_PDB_rev.replaced_by.

_item_description.description

;              
The PDB code for a subsequent PDB entry that replaced the
               PDB file corresponding to this data block.
;


_item.name		'_database_PDB_rev.replaced_by'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char


save__database_PDB_rev.replaces.

_item_description.description

;              
The PDB code for a previous PDB entry that was replaced by
               the PDB file corresponding to this data block.
;


_item.name		'_database_PDB_rev.replaces'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char


save__database_PDB_rev.status.

_item_description.description

;              
This definition is preliminary - need to consult with PDB about
               what they need here.
;


_item.name		'_database_PDB_rev.status'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		uchar

loop_

	_item_enumeration.value

		'in preparation'

		'prerelease'

		'full release'

		'obsolete'



save__database_PDB_rev_record.details.

_item_description.description

;              
A description of special aspects of the revision of records in
               this PDB entry.
;


_item.name		'_database_PDB_rev_record.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'Based on new data from author'

		'For consistency with 1995-08-04 style-guide'

		'For consistency with structural class'



save__database_PDB_rev_record.rev_num.

_item_description.description

;              
This data item is a pointer to _database_PDB_rev.num in the
               DATABASE_PDB_REV category.
;


_item.name		'_database_PDB_rev_record.rev_num'

_item.mandatory_code	yes


save__database_PDB_rev_record.type.

_item_description.description

;              
The types of records that were changed in this revision to a
               PDB entry.
;


_item.name		'_database_PDB_rev_record.type'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		char

loop_

	_item_examples.case

		'CRYST1'

		'SCALE'

		'MTRIX'

		'ATOM'

		'HETATM'



save__diffrn.ambient_environment.

_item_description.description

;              
The gas or liquid surrounding the sample, if not air or vacuum.
;


_item.name		'_diffrn.ambient_environment'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char


save__diffrn.ambient_pressure.

_item_description.description

;              
The pressure in kilopascals at which the diffraction data were
               measured.
;


_item.name		'_diffrn.ambient_pressure'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_ambient_pressure'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_diffrn.ambient_pressure_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'kilopascals'


save__diffrn.ambient_pressure_esd.

_item_description.description

;              
The estimated standard deviation of _diffrn.ambient_pressure.
;


_item.name		'_diffrn.ambient_pressure_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_related.related_name	'_diffrn.ambient_pressure'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'kilopascals'


save__diffrn.ambient_temp.

_item_description.description

;              
The mean temperature in degrees Kelvin at which the diffraction
               data were measured.
;


_item.name		'_diffrn.ambient_temp'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_ambient_temperature'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_diffrn.ambient_temp_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'kelvin'


save__diffrn.ambient_temp_esd.

_item_description.description

;              
The estimated standard deviation of _diffrn.ambient_temp.
;


_item.name		'_diffrn.ambient_temp_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_related.related_name	'_diffrn.ambient_temp'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'kelvin'


save__diffrn.crystal_support.

_item_description.description

;              
The physical device used to support the crystal during data
               collection.
;


_item.name		'_diffrn.crystal_support'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'glass capillary'

		'quartz capillary'

		'fiber'

		'metal loop'



save__diffrn.crystal_treatment.

_item_description.description

;              
Remarks about how the crystal was treated prior to data
               collection.  Particularly relevant when data were measured at
               low temperature.
;


_item.name		'_diffrn.crystal_treatment'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'equilibrated in hutch for 24 hours'

		'flash frozen in liquid nitrogen'

		'slow cooled with direct air stream'



save__diffrn.details.

_item_description.description

;              
Special details of the diffraction measurement process. Should
               include information about source instability, crystal motion,
               degradation and so on.
;


_item.name		'_diffrn.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_special_details'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__diffrn_attenuator.code.

_item_description.description

;              
A code associated with a particular attenuator setting. This code
               is referenced by the _diffrn_refln.attenuator_code which is
               stored with the diffraction data. See _diffrn_attenuator.scale.
;


_item.name		'_diffrn_attenuator.code'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_aliases.alias_name	'_diffrn_attenuator_code'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__diffrn_attenuator.scale.

_item_description.description

;              
The intensity scale associated with a particular attenuator
               setting identified by _diffrn_attenuator.code.
;


_item.name		'_diffrn_attenuator.scale'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_attenuator_scale'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		1.0

		1.0
		1.0


_item_type.code		float


save__diffrn_measurement.details.

_item_description.description

;              
A description of special aspects of the data measurement.
;


_item.name		'_diffrn_measurement.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case

;                                 
440 frames, 0.20 degrees, 150 sec, detector
                                  distance 12 cm, detector angle 22.5 degrees
;



save__diffrn_measurement.device.

_item_description.description

;              
Description of the diffractometer or camera used to measure the
               diffraction intensities.
;


_item.name		'_diffrn_measurement.device'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_measurement_device'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'Gandolfi 114mm powder camera'


save__diffrn_measurement.device_details.

_item_description.description

;              
A description of special aspects of the device used to measure
               the diffraction intensities.
;


_item.name		'_diffrn_measurement.device_details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case

;                                 
Need new example here.
;



save__diffrn_measurement.device_specific.

_item_description.description

;              
The particular device used to measure the diffraction
               intensities.  In general this will be a manufacturer,
               description, model number or some combination of these.
;


_item.name		'_diffrn_measurement.device_specific'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'Supper model q'

		'Huber model r'

		'Enraf-Nonius model s'

		'homemade'



save__diffrn_measurement.device_type.

_item_description.description

;              
The general class of the device used to measure the
               diffraction intensities.
;


_item.name		'_diffrn_measurement.device_type'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'3-circle camera'

		'4-circle camera'

		'kappa-geometry camera'

		'oscillation camera'

		'precession camera'



save__diffrn_measurement.method.

_item_description.description

;              
Method used to measure diffraction data.
;


_item.name		'_diffrn_measurement.method'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_measurement_method'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'profile data from theta/2theta scans'


save__diffrn_orient_matrix.type.

_item_description.description

;              
A description of the orientation matrix type and how it should
               be applied to define the orientation of the crystal precisely
               with respect to the diffractometer axes.
;


_item.name		'_diffrn_orient_matrix.type'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_orient_matrix_type'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__diffrn_orient_matrix.UB[1][1].

_item_description.description

;              
The [1][1] element of the 3x3 matrix that defines the dimensions
               of the reciprocal cell and its orientation to the local
               diffractometer axes.  See also _diffrn_orient_matrix.type.
;


_item.name		'_diffrn_orient_matrix.UB[1][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_orient_matrix_UB_11'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		float


save__diffrn_orient_matrix.UB[1][2].

_item_description.description

;              
The [1][2] element of the 3x3 matrix that defines the dimensions
               of the reciprocal cell and its orientation to the local
               diffractometer axes.  See also _diffrn_orient_matrix.type.
;


_item.name		'_diffrn_orient_matrix.UB[1][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_orient_matrix_UB_12'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	'matrix'

_item_type.code		float


save__diffrn_orient_matrix.UB[1][3].

_item_description.description

;              
The [1][3] element of the 3x3 matrix that defines the dimensions
               of the reciprocal cell and its orientation to the local
               diffractometer axes.  See also _diffrn_orient_matrix.type.
;


_item.name		'_diffrn_orient_matrix.UB[1][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_orient_matrix_UB_13'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	'matrix'

_item_type.code		float


save__diffrn_orient_matrix.UB[2][1].

_item_description.description

;              
The [2][1] element of the 3x3 matrix that defines the dimensions
               of the reciprocal cell and its orientation to the local
               diffractometer axes.  See also _diffrn_orient_matrix.type.
;


_item.name		'_diffrn_orient_matrix.UB[2][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_orient_matrix_UB_21'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	'matrix'

_item_type.code		float


save__diffrn_orient_matrix.UB[2][2].

_item_description.description

;              
The [2][2] element of the 3x3 matrix that defines the dimensions
               of the reciprocal cell and its orientation to the local
               diffractometer axes.  See also _diffrn_orient_matrix.type.
;


_item.name		'_diffrn_orient_matrix.UB[2][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_orient_matrix_UB_22'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	'matrix'

_item_type.code		float


save__diffrn_orient_matrix.UB[2][3].

_item_description.description

;              
The [2][3] element of the 3x3 matrix that defines the dimensions
               of the reciprocal cell and its orientation to the local
               diffractometer axes.  See also _diffrn_orient_matrix.type.
;


_item.name		'_diffrn_orient_matrix.UB[2][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_orient_matrix_UB_23'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	'matrix'

_item_type.code		float


save__diffrn_orient_matrix.UB[3][1].

_item_description.description

;              
The [3][1] element of the 3x3 matrix that defines the dimensions
               of the reciprocal cell and its orientation to the local
               diffractometer axes.  See also _diffrn_orient_matrix.type.
;


_item.name		'_diffrn_orient_matrix.UB[3][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_orient_matrix_UB_31'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	'matrix'

_item_type.code		float


save__diffrn_orient_matrix.UB[3][2].

_item_description.description

;              
The [3][2] element of the 3x3 matrix that defines the dimensions
               of the reciprocal cell and its orientation to the local
               diffractometer axes.  See also _diffrn_orient_matrix.type.
;


_item.name		'_diffrn_orient_matrix.UB[3][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_orient_matrix_UB_32'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	'matrix'

_item_type.code		float


save__diffrn_orient_matrix.UB[3][3].

_item_description.description

;              
The [3][3] element of the 3x3 matrix that defines the dimensions
               of the reciprocal cell and its orientation to the local
               diffractometer axes.  See also _diffrn_orient_matrix.type.
;


_item.name		'_diffrn_orient_matrix.UB[3][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_orient_matrix_UB_33'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	'matrix'

_item_type.code		float


save__diffrn_orient_refln.angle_chi.

_item_description.description

;              
Diffractometer angle chi in degrees of a reflection used to
               define the orientation matrix. See _diffrn_orient_matrix.UB and
               the Miller indices in the DIFFRN_ORIENT_RELFN category.
;


_item.name		'_diffrn_orient_refln.angle_chi'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_orient_refln_angle_chi'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_diffrn_orient_refln.angle_kappa'

		'_diffrn_orient_refln.angle_phi'

		'_diffrn_orient_refln.angle_psi'


_item_type.code		float

_item_units.code	'degrees'


save__diffrn_orient_refln.angle_kappa.

_item_description.description

;              
Diffractometer angle kappa in degrees of a reflection used to
               define the orientation matrix. See _diffrn_orient_matrix.UB and
               the Miller indices in the DIFFRN_ORIENT_RELFN category.
;


_item.name		'_diffrn_orient_refln.angle_kappa'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_orient_refln_angle_kappa'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_diffrn_orient_refln.angle_chi'

		'_diffrn_orient_refln.angle_phi'

		'_diffrn_orient_refln.angle_psi'


_item_type.code		float

_item_units.code	'degrees'


save__diffrn_orient_refln.angle_phi.

_item_description.description

;              
Diffractometer angle phi in degrees of a reflection used to
               define the orientation matrix. See _diffrn_orient_matrix.UB and
               the Miller indices in the DIFFRN_ORIENT_RELFN category.
;


_item.name		'_diffrn_orient_refln.angle_phi'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_orient_refln_angle_phi'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_diffrn_orient_refln.angle_chi'

		'_diffrn_orient_refln.angle_kappa'

		'_diffrn_orient_refln.angle_psi'


_item_type.code		float

_item_units.code	'degrees'


save__diffrn_orient_refln.angle_psi.

_item_description.description

;              
Diffractometer angle psi in degrees of a reflection used to
               define the orientation matrix. See _diffrn_orient_matrix.UB and
               the Miller indices in the DIFFRN_ORIENT_RELFN category.
;


_item.name		'_diffrn_orient_refln.angle_psi'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_orient_refln_angle_psi'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_diffrn_orient_refln.angle_chi'

		'_diffrn_orient_refln.angle_kappa'

		'_diffrn_orient_refln.angle_phi'


_item_type.code		float

_item_units.code	'degrees'


save__diffrn_orient_refln.index_h.

_item_description.description

;              
Miller index h of a reflection used to define the orientation
               matrix.
;


_item.name		'_diffrn_orient_refln.index_h'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_sub_category.id	'miller_index'

_item_aliases.alias_name	'_diffrn_orient_refln_index_h'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_diffrn_orient_refln.index_k'

		'_diffrn_orient_refln.index_l'


_item_type.code		int


save__diffrn_orient_refln.index_k.

_item_description.description

;              
Miller index k of a reflection used to define the orientation
               matrix.
;


_item.name		'_diffrn_orient_refln.index_k'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_sub_category.id	'miller_index'

_item_aliases.alias_name	'_diffrn_orient_refln_index_k'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_diffrn_orient_refln.index_h'

		'_diffrn_orient_refln.index_l'


_item_type.code		int


save__diffrn_orient_refln.index_l.

_item_description.description

;              
Miller index l of a reflection used to define the orientation
               matrix.
;


_item.name		'_diffrn_orient_refln.index_l'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_sub_category.id	'miller_index'

_item_aliases.alias_name	'_diffrn_orient_refln_index_l'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_diffrn_orient_refln.index_h'

		'_diffrn_orient_refln.index_l'


_item_type.code		int


save__diffrn_radiation.collimation.

_item_description.description

;              
The collimation or focusing applied to the radiation.
;


_item.name		'_diffrn_radiation.collimation'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'0.3 mm double-pinhole'

		'0.5 mm'

		'focusing mirrors'



save__diffrn_radiation.detector.

_item_description.description

;              
The detector used to measure the diffraction intensities.
;


_item.name		'_diffrn_radiation.detector'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_radiation_detector'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

loop_

	_item_examples.case

		'scintillation'

		'LiI'

		'video tube'

		'Kodak II film'



save__diffrn_radiation.detector_details.

_item_description.description

;              
A description of special aspects of the radiation detector.
;


_item.name		'_diffrn_radiation.detector_details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case

;                                 
Need new example here.
;



save__diffrn_radiation.detector_dtime.

_item_description.description

;              
The deadtime in microseconds of _diffrn_radiation.detector.
;


_item.name		'_diffrn_radiation.detector_dtime'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_radiation_detector_dtime'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'microseconds'


save__diffrn_radiation.detector_specific.

_item_description.description

;              
The particular radiation detector.  In general this will be a
               manufacturer, description, model number or some combination of
               these.
;


_item.name		'_diffrn_radiation.detector_specific'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'Siemens model x'

		'Kodak XG'

		'MAR Research model y'



save__diffrn_radiation.detector_type.

_item_description.description

;              
The general class of the radiation detector.
;


_item.name		'_diffrn_radiation.detector_type'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'multiwire'

		'imaging plate'

		'CCD'

		'film'



save__diffrn_radiation.filter_edge.

_item_description.description

;              
Absorption edge of the radiation filter used.
;


_item.name		'_diffrn_radiation.filter_edge'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_radiation_filter_edge'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__diffrn_radiation.inhomogeneity.

_item_description.description

;              
Half-width in millimetres of the incident beam in the
               perpendicular direction with respect to the diffraction plane.
;


_item.name		'_diffrn_radiation.inhomogeneity'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_radiation_inhomogeneity'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'millimetres'


save__diffrn_radiation.monochromator.

_item_description.description

;              
The method used to obtain monochromatic radiation. If a mono-
               chromator crystal is used the material and the indices of the
               Bragg reflection are specified.
;


_item.name		'_diffrn_radiation.monochromator'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_radiation_monochromator'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

loop_

	_item_examples.case

		'Zr filter'

		'Ge 220'

		'none'

		'equatorial mounted graphite'



save__diffrn_radiation.polarisn_norm.

_item_description.description

;              
The angle in degrees of the perpendicular polarisation component
               to the diffraction plane. See _diffrn_radiation.polarisn_ratio.
;


_item.name		'_diffrn_radiation.polarisn_norm'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_radiation_polarisn_norm'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'degrees'


save__diffrn_radiation.polarisn_ratio.

_item_description.description

;              
Polarisation ratio of the diffraction beam incident on the
               crystal. It is the ratio of the perpendicularly polarised to the
               parallel polarised component of the radiation. The perpendicular
               component forms an angle of _diffrn_radiation.polarisn_norm to
               the normal to the diffraction plane of the sample (i.e. the plane
               containing the incident and reflected beams).
;


_item.name		'_diffrn_radiation.polarisn_ratio'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_radiation_polarisn_ratio'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__diffrn_radiation.source.

_item_description.description

;              
The source of radiation.
;


_item.name		'_diffrn_radiation.source'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_radiation_source'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

loop_

	_item_examples.case

		'RU2 Rigaku Denki rotating Cu anode'

		'fine focus Philips Mo tube'

		'5MeV synchrotron'

		'HIFAR reactor'



save__diffrn_radiation.source_details.

_item_description.description

;              
A description of special aspects of the source of radiation.
;


_item.name		'_diffrn_radiation.source_details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case

;                                 
Need new example here.
;



save__diffrn_radiation.source_power.

_item_description.description

;              
The power of the radiation source.
;


_item.name		'_diffrn_radiation.source_power'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char

loop_

	_item_examples.case

		'50 kV, 35 mA'

		'8 kW'

		'12 GeV'



save__diffrn_radiation.source_specific.

_item_description.description

;              
The particular source of radiation.  In general this will be a
               manufacturer, description, or model number (or some combination
               of these) for laboratory sources and an institution name and
               beamline name for synchrotron sources.
;


_item.name		'_diffrn_radiation.source_specific'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'Rigaku RU200'

		'Philips fine focus Mo'

		'NSLS beamline X8C'



save__diffrn_radiation.source_target.

_item_description.description

;              
The nature of the cathode target of the radiation source.
;


_item.name		'_diffrn_radiation.source_target'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'8mm x 0.4 mm fine-focus'

		'broad focus'



save__diffrn_radiation.source_type.

_item_description.description

;              
The general class of the source of radiation.
;


_item.name		'_diffrn_radiation.source_type'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_radiation_source_type'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

loop_

	_item_examples.case

		'sealed tube'

		'rotating anode'

		'synchrotron'



save__diffrn_radiation.type.

_item_description.description

;              
The nature of the radiation.
;


_item.name		'_diffrn_radiation.type'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char

loop_

	_item_examples.case

		'CuK\a'

		'neutron'

		'electron'



save__diffrn_radiation.wavelength.

_item_description.description

;              
The radiation wavelength.
;


_item.name		'_diffrn_radiation.wavelength'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_radiation_wavelength'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__diffrn_radiation.wavelength_id.

_item_description.description

;              
The code identifying each value of _diffrn_radiation.wavelength.
               Items in the DIFFRN_RADIATION category are looped when
               multiple wavelengths are used. This code is used to link with the
               DIFFRN_REFLN list.  It must match with one of the
               _diffrn_refln.wavelength_id codes.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_diffrn_radiation.wavelength_id'
		diffrn_radiation
		yes

		'_diffrn_refln.wavelength_id'
		diffrn_refln
		yes

		'_refln.wavelength_id'
		refln
		yes


_item_aliases.alias_name	'_diffrn_radiation_wavelength_id'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_diffrn_refln.wavelength_id'
		'_diffrn_radiation.wavelength_id'

		'_refln.wavelength_id'
		'_diffrn_radiation.wavelength_id'


_item_type.code		char

loop_

	_item_examples.case

		'x1'

		'x2'

		'neut'



save__diffrn_radiation.wavelength_wt.

_item_description.description

;              
The relative weight of a wavelength identified by the code
               _diffrn_radiation.wavelength_id in the list of wavelengths.
;


_item.name		'_diffrn_radiation.wavelength_wt'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_radiation_wavelength_wt'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	1.0

loop_

	_item_range.maximum
	_item_range.minimum

		1.0
		1.0

		1.0
		0.0

		0.0
		0.0


_item_type.code		float


save__diffrn_refln.angle_chi.

_item_description.description

;              
The diffractometer angle chi in degrees of a reflection. This
               angle corresponds correspond to the specified orientation matrix
               and the original measured cell before any subsequent cell
               transformations.
;


_item.name		'_diffrn_refln.angle_chi'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_angle_chi'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		float

_item_units.code	'degrees'


save__diffrn_refln.angle_kappa.

_item_description.description

;              
The diffractometer angle kappa in degrees of a reflection. This
               angle corresponds correspond to the specified orientation matrix
               and the original measured cell before any subsequent cell
               transformations.
;


_item.name		'_diffrn_refln.angle_kappa'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_angle_kappa'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		float

_item_units.code	'degrees'


save__diffrn_refln.angle_omega.

_item_description.description

;              
The diffractometer angle omega in degrees of a reflection. This
               angle corresponds correspond to the specified orientation matrix
               and the original measured cell before any subsequent cell
               transformations.
;


_item.name		'_diffrn_refln.angle_omega'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_angle_omega'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		float

_item_units.code	'degrees'


save__diffrn_refln.angle_phi.

_item_description.description

;              
The diffractometer angle phi in degrees of a reflection. This
               angle corresponds correspond to the specified orientation matrix
               and the original measured cell before any subsequent cell
               transformations.
;


_item.name		'_diffrn_refln.angle_phi'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_angle_phi'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		float

_item_units.code	'degrees'


save__diffrn_refln.angle_psi.

_item_description.description

;              
The diffractometer angle psi in degrees of a reflection. This
               angle corresponds correspond to the specified orientation matrix
               and the original measured cell before any subsequent cell
               transformations.
;


_item.name		'_diffrn_refln.angle_psi'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_angle_psi'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		float

_item_units.code	'degrees'


save__diffrn_refln.angle_theta.

_item_description.description

;              
The diffractometer angle theta in degrees of a reflection. This
               angle corresponds correspond to the specified orientation matrix
               and the original measured cell before any subsequent cell
               transformations.
;


_item.name		'_diffrn_refln.angle_theta'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_angle_theta'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		float

_item_units.code	'degrees'


save__diffrn_refln.attenuator_code.

_item_description.description

;              
The code identifying the attenuator setting for this reflection.
               This code must match one of the _diffrn.attenuator_code values.
;


_item.name		'_diffrn_refln.attenuator_code'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_attenuator_code'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__diffrn_refln.counts_bg_1.

_item_description.description

;              
The diffractometer counts for the measurement of the background
               before the peak.
;


_item.name		'_diffrn_refln.counts_bg_1'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_counts_bg_1'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__diffrn_refln.counts_bg_2.

_item_description.description

;              
The diffractometer counts for the measurement of the background
               background after the peak.
;


_item.name		'_diffrn_refln.counts_bg_2'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_counts_bg_2'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__diffrn_refln.counts_net.

_item_description.description

;              
The diffractometer counts for the measurement of net counts after
               background removal.
;


_item.name		'_diffrn_refln.counts_net'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_counts_net'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__diffrn_refln.counts_peak.

_item_description.description

;              
The diffractometer counts for the measurement of counts for the
               peak scan or position.
;


_item.name		'_diffrn_refln.counts_peak'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_counts_peak'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__diffrn_refln.counts_total.

_item_description.description

;              
The diffractometer counts for the measurement of total counts
               (background plus peak).
;


_item.name		'_diffrn_refln.counts_total'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_counts_total'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__diffrn_refln.detect_slit_horiz.

_item_description.description

;              
Total horizontal slit apertures in degrees.
;


_item.name		'_diffrn_refln.detect_slit_horiz'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_detect_slit_horiz'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		90.0
		90.0

		90.0
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'degrees'


save__diffrn_refln.detect_slit_vert.

_item_description.description

;              
Total vertical slit apertures in degrees.
;


_item.name		'_diffrn_refln.detect_slit_vert'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_detect_slit_vert'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		90.0
		90.0

		90.0
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'degrees'


save__diffrn_refln.elapsed_time.

_item_description.description

;              
Elapsed time in minutes from the start of diffraction measurement
               to the measurement of this intensity.
;


_item.name		'_diffrn_refln.elapsed_time'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_elapsed_time'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'minutes'


save__diffrn_refln.id.

_item_description.description

;              
The value of diffrn_refln.id must uniquely identify a record in
               the DIFFRN_REFLN category.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


_item.name		'_diffrn_refln.id'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		char


save__diffrn_refln.index_h.

_item_description.description

;              
Miller index h of a diffraction reflection. The values of
               the Miller indices in the DIFFRN_REFLN category need not match
               the values of the Miller indices in the REFLN category if a
               transformation of the original measured cell has taken place.
               Details of the cell transformation are described in
               _diffrn_reflns.reduction_process.  See also
               _diffrn_reflns.transf_matrix.
;


_item.name		'_diffrn_refln.index_h'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_sub_category.id	'miller_index'

_item_aliases.alias_name	'_diffrn_refln_index_h'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_diffrn_refln.index_h'

		'_diffrn_refln.index_k'


_item_type.code		int


save__diffrn_refln.index_k.

_item_description.description

;              
Miller index k of a diffraction reflection. The values of
               the Miller indices in the DIFFRN_REFLN category need not match
               the values of the Miller indices in the REFLN category if a
               transformation of the original measured cell has taken place.
               Details of the cell transformation are described in
               _diffrn_reflns.reduction_process.  See also
               _diffrn_reflns.transf_matrix.
;


_item.name		'_diffrn_refln.index_k'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_sub_category.id	'miller_index'

_item_aliases.alias_name	'_diffrn_refln_index_k'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_diffrn_refln.index_h'

		'_diffrn_refln.index_l'


_item_type.code		int


save__diffrn_refln.index_l.

_item_description.description

;              
Miller index l of a diffraction reflection. The values of
               the Miller indices in the DIFFRN_REFLN category need not match
               the values of the Miller indices in the REFLN category if a
               transformation of the original measured cell has taken place.
               Details of the cell transformation are described in
               _diffrn_reflns.reduction_process.  See also
               _diffrn_reflns.transf_matrix.
;


_item.name		'_diffrn_refln.index_l'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_sub_category.id	'miller_index'

_item_aliases.alias_name	'_diffrn_refln_index_l'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_diffrn_refln.index_h'

		'_diffrn_refln.index_k'


_item_type.code		int


save__diffrn_refln.intensity_net.

_item_description.description

;              
Net intensity calculated from the diffraction counts after the
               attenuator and standard scales have been applied.
;


_item.name		'_diffrn_refln.intensity_net'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_intensity_net'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		float


save__diffrn_refln.intensity_sigma.

_item_description.description

;              
E.s.d. of the intensity calculated from the diffraction counts
               after the attenuator and standard scales have been applied.
;


_item.name		'_diffrn_refln.intensity_sigma'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_intensity_sigma'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		float


save__diffrn_refln.scan_mode.

_item_description.description

;              
The code identifying the mode of scanning with a diffractometer.
               See _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd.
;


_item.name		'_diffrn_refln.scan_mode'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_scan_mode'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		om
		'omega scan'

		ot
		'omega/2theta scan'



save__diffrn_refln.scan_mode_backgd.

_item_description.description

;              
The code identifying the mode of scanning a reflection to measure
               the background intensity.
;


_item.name		'_diffrn_refln.scan_mode_backgd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_scan_mode_backgd'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		st
		'stationary counter background'

		mo
		'moving counter background'



save__diffrn_refln.scan_width.

_item_description.description

;              
The scan width in degrees of the scan mode defined by the code
               _diffrn_refln.scan_mode.
;


_item.name		'_diffrn_refln.scan_width'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_scan_width'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		90.0
		90.0

		90.0
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'degrees'


save__diffrn_refln.sint_over_lambda.

_item_description.description

;              
The sine theta over wavelength value for this reflection.
;


_item.name		'_diffrn_refln.sint_over_lambda'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_sint/lambda'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'reciprocal_angstroms'


save__diffrn_refln.wavelength.

_item_description.description

;              
The mean wavelength of radiation used to measure diffraction for
               this reflection. This is an important parameter for data
               collected using energy dispersive detectors or the Laue method.
;


_item.name		'_diffrn_refln.wavelength'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_refln_wavelength'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__diffrn_refln.wavelength_id.

_item_description.description

;              
This data item is a pointer to _diffrn_radiation.wavelength_id in
               the DIFFRN_RADIATION category.
;


_item.name		'_diffrn_refln.wavelength_id'

_item.mandatory_code	yes

_item_aliases.alias_name	'_diffrn_refln_wavelength_id'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'


save__diffrn_reflns.av_R_equivalents.

_item_description.description

;              
The residual [sum|avdel(I)| / sum|av(I)|] for symmetry-equivalent
               reflections used to calculate the average intensity av(I). The
               avdel(I) term is the average difference between av(I) and the
               individual intensities.
;


_item.name		'_diffrn_reflns.av_R_equivalents'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_reflns_av_R_equivalents'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__diffrn_reflns.av_sigmaI_over_netI.

_item_description.description

;              
Measure [sum|sigma(I)|/sum|net(I)|] for all measured reflections.
;


_item.name		'_diffrn_reflns.av_sigmaI_over_netI'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_reflns_av_sigmaI/netI'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__diffrn_reflns.limit_h_max.

_item_description.description

;              
The maximum value of the diffraction reflection data specified
               by _diffrn_refln.index_h.
;


_item.name		'_diffrn_reflns.limit_h_max'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_reflns_limit_h_max'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		int


save__diffrn_reflns.limit_h_min.

_item_description.description

;              
The minimum value of the diffraction reflection data specified
               by _diffrn_refln.index_h.
;


_item.name		'_diffrn_reflns.limit_h_min'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_reflns_limit_h_min'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		int


save__diffrn_reflns.limit_k_max.

_item_description.description

;              
The maximum value of the diffraction reflection data specified
               by _diffrn_refln.index_k.
;


_item.name		'_diffrn_reflns.limit_k_max'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_reflns_limit_k_max'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		int


save__diffrn_reflns.limit_k_min.

_item_description.description

;              
The minimum value of the diffraction reflection data specified
               by _diffrn_refln.index_k.
;


_item.name		'_diffrn_reflns.limit_k_min'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_reflns_limit_k_min'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		int


save__diffrn_reflns.limit_l_max.

_item_description.description

;              
The maximum value of the diffraction reflection data specified
               by _diffrn_refln.index_l.
;


_item.name		'_diffrn_reflns.limit_l_max'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_reflns_limit_l_max'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		int


save__diffrn_reflns.limit_l_min.

_item_description.description

;              
The minimum value of the diffraction reflection data specified
               by _diffrn_refln.index_l.
;


_item.name		'_diffrn_reflns.limit_l_min'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_reflns_limit_l_min'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		int


save__diffrn_reflns.number.

_item_description.description

;              
The total number of measured diffraction data.
;


_item.name		'_diffrn_reflns.number'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_reflns_number'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__diffrn_reflns.reduction_process.

_item_description.description

;              
A description of the process used to reduce the intensity data
               into structure-factor magnitudes.
;


_item.name		'_diffrn_reflns.reduction_process'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_reflns_reduction_process'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'data averaged using Fisher test'


save__diffrn_reflns.theta_max.

_item_description.description

;              
Maximum theta angle in degrees for the measured diffraction data.
;


_item.name		'_diffrn_reflns.theta_max'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_reflns_theta_max'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		90.0
		90.0

		90.0
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'degrees'


save__diffrn_reflns.theta_min.

_item_description.description

;              
Minimum theta angle in degrees for the measured diffraction data.
;


_item.name		'_diffrn_reflns.theta_min'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_reflns_theta_min'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		90.0
		90.0

		90.0
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'degrees'


save__diffrn_reflns.transf_matrix[1][1].

_item_description.description

;              
The [1][1] element of the 3x3 matrix used to transform Miller
               indices in the DIFFRN_REFLN category into the Miller indices in
               the REFLN category.
;


_item.name		'_diffrn_reflns.transf_matrix[1][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_reflns_transf_matrix_11'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	'matrix'

_item_type.code		float


save__diffrn_reflns.transf_matrix[1][2].

_item_description.description

;              
The [1][2] element of the 3x3 matrix used to transform Miller
               indices in the DIFFRN_REFLN category into the Miller indices in
               the REFLN category.
;


_item.name		'_diffrn_reflns.transf_matrix[1][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_reflns_transf_matrix_12'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	'matrix'

_item_type.code		float


save__diffrn_reflns.transf_matrix[1][3].

_item_description.description

;              
The [1][3] element of the 3x3 matrix used to transform Miller
               indices in the DIFFRN_REFLN category into the Miller indices in
               the REFLN category.
;


_item.name		'_diffrn_reflns.transf_matrix[1][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_reflns_transf_matrix_13'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	'matrix'

_item_type.code		float


save__diffrn_reflns.transf_matrix[2][1].

_item_description.description

;              
The [2][1] element of the 3x3 matrix used to transform Miller
               indices in the DIFFRN_REFLN category into the Miller indices in
               the REFLN category.
;


_item.name		'_diffrn_reflns.transf_matrix[2][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_reflns_transf_matrix_21'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	'matrix'

_item_type.code		float


save__diffrn_reflns.transf_matrix[2][2].

_item_description.description

;              
The [2][2] element of the 3x3 matrix used to transform Miller
               indices in the DIFFRN_REFLN category into the Miller indices in
               the REFLN category.
;


_item.name		'_diffrn_reflns.transf_matrix[2][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_reflns_transf_matrix_22'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	'matrix'

_item_type.code		float


save__diffrn_reflns.transf_matrix[2][3].

_item_description.description

;              
The [2][3] element of the 3x3 matrix used to transform Miller
               indices in the DIFFRN_REFLN category into the Miller indices in
               the REFLN category.
;


_item.name		'_diffrn_reflns.transf_matrix[2][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_reflns_transf_matrix_23'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	'matrix'

_item_type.code		float


save__diffrn_reflns.transf_matrix[3][1].

_item_description.description

;              
The [3][1] element of the 3x3 matrix used to transform Miller
               indices in the DIFFRN_REFLN category into the Miller indices in
               the REFLN category.
;


_item.name		'_diffrn_reflns.transf_matrix[3][1]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_reflns_transf_matrix_31'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	'matrix'

_item_type.code		float


save__diffrn_reflns.transf_matrix[3][2].

_item_description.description

;              
The [3][2] element of the 3x3 matrix used to transform Miller
               indices in the DIFFRN_REFLN category into the Miller indices in
               the REFLN category.
;


_item.name		'_diffrn_reflns.transf_matrix[3][2]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_reflns_transf_matrix_32'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	'matrix'

_item_type.code		float


save__diffrn_reflns.transf_matrix[3][3].

_item_description.description

;              
The [3][3] element of the 3x3 matrix used to transform Miller
               indices in the DIFFRN_REFLN category into the Miller indices in
               the REFLN category.
;


_item.name		'_diffrn_reflns.transf_matrix[3][3]'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_reflns_transf_matrix_33'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_sub_category.id	'matrix'

_item_type.code		float


save__diffrn_scale_group.code.

_item_description.description

;              
The value of diffrn_scale_group.code must uniquely identify a
               record in the DIFFRN_SCALE_GROUP list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_diffrn_scale_group.code'
		diffrn_scale_group
		yes

		'_diffrn_refln.scale_group_code'
		diffrn_refln
		yes


_item_aliases.alias_name	'_diffrn_scale_group_code'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_diffrn_refln.scale_group_code'
		'_diffrn_scale_group.code'


_item_type.code		char

loop_

	_item_examples.case

		'1'

		'2'

		'c1'

		'c2'



save__diffrn_scale_group.code.

_item_description.description

;              
The value of diffrn_scale_group.code must uniquely identify a
               record in the DIFFRN_SCALE_GROUP list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_diffrn_scale_group.code'
		diffrn_scale_group
		yes

		'_diffrn_refln.scale_group_code'
		diffrn_refln
		yes


_item_aliases.alias_name	'_diffrn_scale_group_code'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_diffrn_refln.scale_group_code'
		'_diffrn_scale_group.code'


_item_type.code		char

loop_

	_item_examples.case

		'1'

		'2'

		'c1'

		'c2'



save__diffrn_scale_group.I_net.

_item_description.description

;              
The scale for a specific measurement group which is to
               multiplied with the net intensity to place all intensities
               in the _diffrn_refln. or REFLN list on a common scale.
;


_item.name		'_diffrn_scale_group.I_net'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_scale_group_I_net'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__diffrn_standard_refln.code.

_item_description.description

;              
The code identifying a reflection measured as a standard
               reflection with the indices _diffrn_standard_refln.index_.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_diffrn_standard_refln.code'
		diffrn_standard_refln
		yes

		'_diffrn_refln.standard_code'
		diffrn_refln
		yes


_item_aliases.alias_name	'_diffrn_standard_refln_code'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_diffrn_refln.standard_code'
		'_diffrn_standard_refln.code'


_item_type.code		char

loop_

	_item_examples.case

		'1'

		'2'

		'c1'

		'c2'



save__diffrn_standard_refln.code.

_item_description.description

;              
The code identifying a reflection measured as a standard
               reflection with the indices _diffrn_standard_refln.index_.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_diffrn_standard_refln.code'
		diffrn_standard_refln
		yes

		'_diffrn_refln.standard_code'
		diffrn_refln
		yes


_item_aliases.alias_name	'_diffrn_standard_refln_code'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_diffrn_refln.standard_code'
		'_diffrn_standard_refln.code'


_item_type.code		char

loop_

	_item_examples.case

		'1'

		'2'

		'c1'

		'c2'



save__diffrn_standard_refln.index_h.

_item_description.description

;              
Miller index h of a standard reflection used in the diffraction
               measurement process.
;


_item.name		'_diffrn_standard_refln.index_h'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_sub_category.id	'miller_index'

_item_aliases.alias_name	'_diffrn_standard_refln_index_h'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_diffrn_standard_refln.index_k'

		'_diffrn_standard_refln.index_l'


_item_type.code		int


save__diffrn_standard_refln.index_k.

_item_description.description

;              
Miller index k of a standard reflections used in the diffraction
               measurement process.
;


_item.name		'_diffrn_standard_refln.index_k'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_sub_category.id	'miller_index'

_item_aliases.alias_name	'_diffrn_standard_refln_index_k'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_diffrn_standard_refln.index_h'

		'_diffrn_standard_refln.index_l'


_item_type.code		int


save__diffrn_standard_refln.index_l.

_item_description.description

;              
Miller index l of a standard reflections used in the diffraction
               measurement process.
;


_item.name		'_diffrn_standard_refln.index_l'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_sub_category.id	'miller_index'

_item_aliases.alias_name	'_diffrn_standard_refln_index_l'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_diffrn_standard_refln.index_h'

		'_diffrn_standard_refln.index_k'


_item_type.code		int


save__diffrn_standards.decay_%.

_item_description.description

;              
The percentage variation of the mean intensity for all standard
               reflections.
;


_item.name		'_diffrn_standards.decay_%'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_standards_decay_%'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__diffrn_standards.interval_count.

_item_description.description

;              
The number of reflection intensities between the measurement of
               standard reflection intensities.
;


_item.name		'_diffrn_standards.interval_count'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_standards_interval_count'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__diffrn_standards.interval_time.

_item_description.description

;              
The time in minutes between the measurement of standard
               reflection intensities.
;


_item.name		'_diffrn_standards.interval_time'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_standards_interval_time'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		float

_item_units.code	'minutes'


save__diffrn_standards.number.

_item_description.description

;              
The number of unique standard reflections used in the diffraction
               measurements.
;


_item.name		'_diffrn_standards.number'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_standards_number'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__diffrn_standards.scale_sigma.

_item_description.description

;              
The e.s.d. of the individual mean standard scales applied to the
               intensity data.
;


_item.name		'_diffrn_standards.scale_sigma'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_diffrn_standards_scale_sigma'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__entity.details.

_item_description.description

;              
A description of special aspects of the entity.
;


_item.name		'_entity.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__entity.formula_weight.

_item_description.description

;              
Formula mass in daltons of the entity.
;


_item.name		'_entity.formula_weight'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		1.0

		1.0
		1.0


_item_type.code		float


save__entity.id.

_item_description.description

;              
The value of _entity.id must uniquely identify a record in the
               ENTITY list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entity.id'
		entity
		yes

		'_atom_site.entity_id'
		atom_site
		no

		'_entity_keywords.entity_id'
		entity_keywords
		yes

		'_entity_name_com.entity_id'
		entity_name_com
		yes

		'_entity_name_sys.entity_id'
		entity_name_sys
		yes

		'_entity_poly.entity_id'
		entity_poly
		yes

		'_entity_poly_seq.entity_id'
		entity_poly_seq
		yes

		'_entity_poly_seq_dif.entity_id'
		entity_poly_seq_dif
		yes

		'_entity_reference.entity_id'
		entity_reference
		yes

		'_entity_src_gen.entity_id'
		entity_src_gen
		yes

		'_entity_src_nat.entity_id'
		entity_src_nat
		yes

		'_struct_asym.entity_id'
		struct_asym
		yes


_item_type.code		char

loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.entity_id'
		'_entity.id'

		'_entity_keywords.entity_id'
		'_entity.id'

		'_entity_name_com.entity_id'
		'_entity.id'

		'_entity_name_sys.entity_id'
		'_entity.id'

		'_entity_poly.entity_id'
		'_entity.id'

		'_entity_poly_seq.entity_id'
		'_entity_poly.entity_id'

		'_entity_poly_seq_dif.entity_id'
		'_entity_poly_seq.entity_id'

		'_entity_reference.entity_id'
		'_entity.id'

		'_entity_src_gen.entity_id'
		'_entity.id'

		'_entity_src_nat.entity_id'
		'_entity.id'

		'_struct_asym.entity_id'
		'_entity.id'



save__entity.id.

_item_description.description

;              
The value of _entity.id must uniquely identify a record in the
               ENTITY list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entity.id'
		entity
		yes

		'_atom_site.entity_id'
		atom_site
		no

		'_entity_keywords.entity_id'
		entity_keywords
		yes

		'_entity_name_com.entity_id'
		entity_name_com
		yes

		'_entity_name_sys.entity_id'
		entity_name_sys
		yes

		'_entity_poly.entity_id'
		entity_poly
		yes

		'_entity_poly_seq.entity_id'
		entity_poly_seq
		yes

		'_entity_poly_seq_dif.entity_id'
		entity_poly_seq_dif
		yes

		'_entity_reference.entity_id'
		entity_reference
		yes

		'_entity_src_gen.entity_id'
		entity_src_gen
		yes

		'_entity_src_nat.entity_id'
		entity_src_nat
		yes

		'_struct_asym.entity_id'
		struct_asym
		yes


_item_type.code		char

loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.entity_id'
		'_entity.id'

		'_entity_keywords.entity_id'
		'_entity.id'

		'_entity_name_com.entity_id'
		'_entity.id'

		'_entity_name_sys.entity_id'
		'_entity.id'

		'_entity_poly.entity_id'
		'_entity.id'

		'_entity_poly_seq.entity_id'
		'_entity_poly.entity_id'

		'_entity_poly_seq_dif.entity_id'
		'_entity_poly_seq.entity_id'

		'_entity_reference.entity_id'
		'_entity.id'

		'_entity_src_gen.entity_id'
		'_entity.id'

		'_entity_src_nat.entity_id'
		'_entity.id'

		'_struct_asym.entity_id'
		'_entity.id'



save__entity.src_method.

_item_description.description

;              
The method by which the sample for the entity was produced.
               Entities isolated directly from natural sources (tissues, soil
               samples, etc.) are expected to have further information in the
               ENTITY_SRC_NAT category.  Entities isolated from genetically
               manipulated sources are expected to have further information in
               the ENTITY_SRC_GEN category.
;


_item.name		'_entity.src_method'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		nat
		;                                 
		entity isolated from a natural source
		;

		man
		;                                 
		entity isolated from a genetically
		                                  manipulated source
		;



save__entity.type.

_item_description.description

;              
Defines the type of the entity.

               Polymer entities are expected to have corresponding 
               ENTITY_POLY and associated entries.
 
               Non-polymer entities are expected to have corresponding 
               CHEM_COMP and associated entries.

               Water entities are not expected to have corresponding
               entries in the ENTITY category.
;


_item.name		'_entity.type'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		polymer
		'entity is a polymer'

		non-polymer
		'entity is not a polymer'

		water
		'water in the solvent model'



save__entity_keywords.entity_id.

_item_description.description

;              
This data item is a pointer to _entity.id in the ENTITY category.
;


_item.name		'_entity_keywords.entity_id'

_item.mandatory_code	yes


save__entity_keywords.text.

_item_description.description

;              
Keywords describing this entity.
;


_item.name		'_entity_keywords.text'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		text

loop_

	_item_examples.case

		'polypeptide'

		'natural product'

		'polysaccharide'



save__entity_name_com.entity_id.

_item_description.description

;              
This data item is a pointer to _entity.id in the ENTITY category.
;


_item.name		'_entity_name_com.entity_id'

_item.mandatory_code	yes


save__entity_name_com.name.

_item_description.description

;              
A common name for the entity.
;


_item.name		'_entity_name_com.name'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		text

loop_

	_item_examples.case

		'HIV protease monomer'

		'hemoglobin alpha chain'

		'2-fluoro-1,4-dichloro benzene'



save__entity_name_sys.entity_id.

_item_description.description

;              
This data item is a pointer to _entity.id in the ENTITY category.
;


_item.name		'_entity_name_sys.entity_id'

_item.mandatory_code	yes


save__entity_name_sys.name.

_item_description.description

;              
The systematic name for the entity.
;


_item.name		'_entity_name_sys.name'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		text

loop_

	_item_examples.case

		'x,x,pyranoside'

		'EC 2.1.1.1'

		'2-fluoro-1,4-dichloro benzene'



save__entity_name_sys.system.

_item_description.description

;              
The system used to generate the systematic name of the entity.
;


_item.name		'_entity_name_sys.system'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'chemical abstracts conventions'

		'enzyme convention'

		'Sigma catalog'



save__entity_poly.entity_id.

_item_description.description

;              
This data item is a pointer to _entity.id in the ENTITY category.
;


_item.name		'_entity_poly.entity_id'

_item.mandatory_code	yes


save__entity_poly.nstd_chirality.

_item_description.description

;              
A flag to indicate whether or not the polymer contains at least
               one monomer unit with chirality different from that specified in
               _entity_poly.type.
;


_item.name		'_entity_poly.nstd_chirality'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		no
		;                                 
		polymer contains no monomers with different
		                                  chirality
		;

		n
		;                                 
		abbreviation for "no"
		;

		yes
		;                                 
		polymer contains at least one monomer with
		                                  different chirality
		;

		y
		;                                 
		abbreviation for "yes"
		;



save__entity_poly.nstd_linkage.

_item_description.description

;              
A flag to indicate whether or not the polymer contains at least
               one monomer-to-monomer linkage different from that implied by
               _entity_poly.type.
;


_item.name		'_entity_poly.nstd_linkage'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		no
		'polymer contains no different linkages'

		n
		'abbreviation for "no"'

		yes
		;                                 
		polymer contains at least one different
		                                  linkage
		;

		y
		'abbreviation for "yes"'



save__entity_poly.nstd_monomer.

_item_description.description

;              
A flag to indicate whether or not the polymer contains at least
               one monomer that is not considered standard.
;


_item.name		'_entity_poly.nstd_monomer'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		no
		'polymer contains no non-standard monomers'

		n
		'abbreviation for "no"'

		yes
		;                                 
		polymer contains at least one non-standard
		                                  monomer
		;

		y
		'abbreviation for "yes"'



save__entity_poly.number_of_monomers.

_item_description.description

;              
The number of monomers in the polymer.
;


_item.name		'_entity_poly.number_of_monomers'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		int


save__entity_poly.type.

_item_description.description

;              
The type of the polymer.
;


_item.name		'_entity_poly.type'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		ucode

loop_

	_item_enumeration.value

		'polypeptide(D)'

		'polypeptide(L)'

		'polydeoxyribonucleotide'

		'polyribonucleotide'

		'polysaccharide(D)'

		'polysaccharide(L)'

		'other'



save__entity_poly.type_details.

_item_description.description

;              
A description of special aspects of the polymer type.
;


_item.name		'_entity_poly.type_details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'monomer Ala 16 is a D-amino acid'

		;                                 
		the oligomer contains alternating
		                                  RNA and DNA units
		;



save__entity_poly_seq.entity_id.

_item_description.description

;              
This data item is a pointer to _entity.id in the ENTITY category.
;


_item.name		'_entity_poly_seq.entity_id'

_item.mandatory_code	yes


save__entity_poly_seq.hetero.

_item_description.description

;              
A flag to indicate whether or not this monomer in the polymer is
               heterogeneous in sequence.  This would be a rare phenomenon.
;


_item.name		'_entity_poly_seq.hetero'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	no

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		no
		'sequence is not heterogeneous at this monomer'

		n
		'abbreviation for "no"'

		yes
		'sequence is heterogeneous at this monomer'

		y
		'abbreviation for "yes"'



save__entity_poly_seq.mon_id.

_item_description.description

;              
This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;


_item.name		'_entity_poly_seq.mon_id'

_item.mandatory_code	yes


save__entity_poly_seq.num.

_item_description.description

;              
The value of _entity_poly_seq.num must uniquely and sequentially
               identify a record in the ENTITY_POLY_SEQ list.

               Note that this item must be a number, and that the sequence
               numbers must progress in increasing numerical order.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entity_poly_seq.num'
		entity_poly_seq
		yes

		'_atom_site.entity_seq_num'
		atom_site
		no

		'_entity_poly_seq_dif.seq_num'
		entity_poly_seq_dif
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.entity_seq_num'
		'_entity_poly_seq.num'

		'_entity_poly_seq_dif.seq_num'
		'_entity_poly_seq.num'


loop_

	_item_range.maximum
	_item_range.minimum

		.
		1

		1
		1


_item_type.code		int


save__entity_poly_seq.num.

_item_description.description

;              
The value of _entity_poly_seq.num must uniquely and sequentially
               identify a record in the ENTITY_POLY_SEQ list.

               Note that this item must be a number, and that the sequence
               numbers must progress in increasing numerical order.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entity_poly_seq.num'
		entity_poly_seq
		yes

		'_atom_site.entity_seq_num'
		atom_site
		no

		'_entity_poly_seq_dif.seq_num'
		entity_poly_seq_dif
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.entity_seq_num'
		'_entity_poly_seq.num'

		'_entity_poly_seq_dif.seq_num'
		'_entity_poly_seq.num'


loop_

	_item_range.maximum
	_item_range.minimum

		.
		1

		1
		1


_item_type.code		int


save__entity_poly_seq_dif.db_mon_id.

_item_description.description

;              
The monomer type found at this position in the database entry
               indicated by _entity_poly_seq_dif.db_code and
               _entity_poly_seq_dif.db_name.

               This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;


_item.name		'_entity_poly_seq_dif.db_mon_id'

_item.mandatory_code	yes


save__entity_poly_seq_dif.details.

_item_description.description

;              
A description of special aspects of the difference between the
               sequence reported in the database and the sequence reported in
               this data block.
;


_item.name		'_entity_poly_seq_dif.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'strain difference'

		'potential sequencing error'



save__entity_poly_seq_dif.entity_id.

_item_description.description

;              
This data item is a pointer to _entity.id in the ENTITY category.
;


_item.name		'_entity_poly_seq_dif.entity_id'

_item.mandatory_code	yes


save__entity_poly_seq_dif.mon_id.

_item_description.description

;              
The monomer type found at this position in the entity described
               in this data block.

               This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;


_item.name		'_entity_poly_seq_dif.mon_id'

_item.mandatory_code	yes


save__entity_poly_seq_dif.seq_num.

_item_description.description

;              
This data item is a pointer to _entity_poly_seq.num in the
               ENTITY_POLY_SEQ category.
;


_item.name		'_entity_poly_seq_dif.seq_num'

_item.mandatory_code	yes


save__entity_reference.database_code.

_item_description.description

;              
The code for this entity or a closely related entity in the
               named database.  If this is a sequence database and there are
               difference between the database sequence and the structure
               reported in this data block, those difference may be indicated
               and annotated using the ENTITY_POLY_SEQ_DIF data items.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entity_reference.database_code'
		entity_reference
		yes

		'_entity_poly_seq_dif.db_code'
		entity_poly_seq_dif
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_entity_poly_seq_dif.db_code'
		'_entity_reference.database_code'


_item_type.code		char

loop_

	_item_examples.case

		'1ABC'

		'ABCDEF'



save__entity_reference.database_code.

_item_description.description

;              
The code for this entity or a closely related entity in the
               named database.  If this is a sequence database and there are
               difference between the database sequence and the structure
               reported in this data block, those difference may be indicated
               and annotated using the ENTITY_POLY_SEQ_DIF data items.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entity_reference.database_code'
		entity_reference
		yes

		'_entity_poly_seq_dif.db_code'
		entity_poly_seq_dif
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_entity_poly_seq_dif.db_code'
		'_entity_reference.database_code'


_item_type.code		char

loop_

	_item_examples.case

		'1ABC'

		'ABCDEF'



save__entity_reference.database_name.

_item_description.description

;              
The name of the database containing reference information about
               this entity.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entity_reference.database_name'
		entity_reference
		yes

		'_entity_poly_seq_dif.db_name'
		entity_poly_seq_dif
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_entity_poly_seq_dif.db_name'
		'_entity_reference.database_name'


_item_type.code		char

loop_

	_item_examples.case

		'PDB'

		'CSD'

		'Genbank'



save__entity_reference.database_name.

_item_description.description

;              
The name of the database containing reference information about
               this entity.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entity_reference.database_name'
		entity_reference
		yes

		'_entity_poly_seq_dif.db_name'
		entity_poly_seq_dif
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_entity_poly_seq_dif.db_name'
		'_entity_reference.database_name'


_item_type.code		char

loop_

	_item_examples.case

		'PDB'

		'CSD'

		'Genbank'



save__entity_reference.details.

_item_description.description

;              
A description of special aspects of the relationship between
               the entity as observed in this structure and the entity as it
               appears in the named database.
;


_item.name		'_entity_reference.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__entity_reference.entity_id.

_item_description.description

;              
This data item is a pointer to _entity.id in the ENTITY category.
;


_item.name		'_entity_reference.entity_id'

_item.mandatory_code	yes


save__entity_src_gen.entity_id.

_item_description.description

;              
This data item is a pointer to _entity.id in the ENTITY category.
;


_item.name		'_entity_src_gen.entity_id'

_item.mandatory_code	yes


save__entity_src_gen.gene_src_common_name.

_item_description.description

;              
The common name of the natural organism from which the gene was
               obtained.
;


_item.name		'_entity_src_gen.gene_src_common_name'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'man'

		'yeast'

		'bacteria'



save__entity_src_gen.gene_src_details.

_item_description.description

;              
A description of special aspects of the natural organism from
               which the gene was obtained.
;


_item.name		'_entity_src_gen.gene_src_details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__entity_src_gen.gene_src_genus.

_item_description.description

;              
The genus of the natural organism from which the gene was
               obtained.
;


_item.name		'_entity_src_gen.gene_src_genus'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'Homo'

		'Saccharomyces'

		'Escherichia'



save__entity_src_gen.gene_src_species.

_item_description.description

;              
The species of the natural organism from which the gene was
               obtained.
;


_item.name		'_entity_src_gen.gene_src_species'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'sapiens'

		'cerevisiae'

		'coli'



save__entity_src_gen.gene_src_strain.

_item_description.description

;              
The strain of the natural organism from which the gene was
               obtained, if relevant.
;


_item.name		'_entity_src_gen.gene_src_strain'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'DH5a'

		'BMH 71-18'



save__entity_src_gen.gene_src_tissue.

_item_description.description

;              
The tissue of the natural organism from which the gene was
               obtained.
;


_item.name		'_entity_src_gen.gene_src_tissue'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'heart'

		'liver'

		'eye lens'



save__entity_src_gen.gene_src_tissue_fraction.

_item_description.description

;              
The sub-cellular fraction of the tissue of the natural organism
               from which the gene was obtained.
;


_item.name		'_entity_src_gen.gene_src_tissue_fraction'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'mitochondria'

		'nucleus'

		'membrane'



save__entity_src_gen.host_org_common_name.

_item_description.description

;              
The common name of the organism that served as host for the
               production of the entity.
;


_item.name		'_entity_src_gen.host_org_common_name'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'yeast'

		'bacteria'



save__entity_src_gen.host_org_details.

_item_description.description

;              
A description of special aspects of the organism that served as
               host for the production of the entity.
;


_item.name		'_entity_src_gen.host_org_details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__entity_src_gen.host_org_genus.

_item_description.description

;              
The genus of the organism that served as host for the production
               of the entity.
;


_item.name		'_entity_src_gen.host_org_genus'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'Saccharomyces'

		'Escherichia'



save__entity_src_gen.host_org_species.

_item_description.description

;              
The species of the organism that served as host for the
               production of the entity.
;


_item.name		'_entity_src_gen.host_org_species'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'cerevisiae'

		'coli'



save__entity_src_gen.host_org_strain.

_item_description.description

;              
The strain of the organism that served as host for the
               production of the entity.
;


_item.name		'_entity_src_gen.host_org_strain'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'DH5a'

		'BMH 71-18'



save__entity_src_gen.plasmid_details.

_item_description.description

;              
A description of special aspects of the plasmid that produced the
               entity in the host organism.
;


_item.name		'_entity_src_gen.plasmid_details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__entity_src_gen.plasmid_name.

_item_description.description

;              
The name of the plasmid that produced the entity in the host
               organism.
;


_item.name		'_entity_src_gen.plasmid_name'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'pET3C'

		'pT123sab'



save__entity_src_nat.common_name.

_item_description.description

;              
The genus of the organism from which the entity was isolated.
;


_item.name		'_entity_src_nat.common_name'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		text

loop_

	_item_examples.case

		'man'

		'yeast'

		'bacteria'



save__entity_src_nat.details.

_item_description.description

;              
A description of special aspects of the organism from which the
               entity was isolated.
;


_item.name		'_entity_src_nat.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__entity_src_nat.entity_id.

_item_description.description

;              
This data item is a pointer to _entity.id in the ENTITY category.
;


_item.name		'_entity_src_nat.entity_id'

_item.mandatory_code	yes


save__entity_src_nat.genus.

_item_description.description

;              
The genus of the organism from which the entity was isolated.
;


_item.name		'_entity_src_nat.genus'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		text

loop_

	_item_examples.case

		'Homo'

		'Saccharomyces'

		'Escherichia'



save__entity_src_nat.species.

_item_description.description

;              
The species of the organism from which the entity was isolated.
;


_item.name		'_entity_src_nat.species'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		text

loop_

	_item_examples.case

		'sapiens'

		'cerevisiae'

		'coli'



save__entity_src_nat.strain.

_item_description.description

;              
The strain of the organism from which the entity was isolated.
;


_item.name		'_entity_src_nat.strain'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		text

loop_

	_item_examples.case

		'DH5a'

		'BMH 71-18'



save__entity_src_nat.tissue.

_item_description.description

;              
The tissue of the organism from which the entity was isolated.
;


_item.name		'_entity_src_nat.tissue'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		text

loop_

	_item_examples.case

		'heart'

		'liver'

		'eye lens'



save__entity_src_nat.tissue_fraction.

_item_description.description

;              
The sub-cellular fraction of the tissue of the organism from
               which the entity was isolated.
;


_item.name		'_entity_src_nat.tissue_fraction'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		text

loop_

	_item_examples.case

		'mitochondria'

		'nucleus'

		'membrane'



save__entry.id.

_item_description.description

;              
The value of _entry.id identifies the data block.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entry.id'
		entry
		yes

		'_atom_sites.entry_id'
		atom_sites
		yes

		'_cell.entry_id'
		cell
		yes

		'_cell_measurement.entry_id'
		cell_measurement
		yes

		'_chemical.entry_id'
		chemical
		yes

		'_chemical_formula.entry_id'
		chemical_formula
		yes

		'_computing.entry_id'
		computing
		yes

		'_database.entry_id'
		database
		yes

		'_database_pdb_matrix.entry_id'
		database_pdb_matrix
		yes

		'_diffrn.entry_id'
		diffrn
		yes

		'_diffrn_measurement.entry_id'
		diffrn_measurement
		yes

		'_diffrn_orient_matrix.entry_id'
		diffrn_orient_matrix
		yes

		'_diffrn_radiation.entry_id'
		diffrn_radiation
		yes

		'_diffrn_reflns.entry_id'
		diffrn_reflns
		yes

		'_diffrn_standards.entry_id'
		diffrn_standards
		yes

		'_exptl.entry_id'
		exptl
		yes

		'_geom.entry_id'
		geom
		yes

		'_journal.entry_id'
		journal
		yes

		'_phasing_averaging.entry_id'
		phasing_averaging
		yes

		'_phasing_isomorphous.entry_id'
		phasing_isomorphous
		yes

		'_phasing_MAD.entry_id'
		phasing_MAD
		yes

		'_phasing_MIR.entry_id'
		phasing_MIR
		yes

		'_publ.entry_id'
		publ
		yes

		'_publ_manuscript_incl.entry_id'
		publ_manuscript_incl
		yes

		'_refine.entry_id'
		refine
		yes

		'_reflns.entry_id'
		reflns
		yes

		'_struct.entry_id'
		struct
		yes

		'_struct_keywords.entry_id'
		struct_keywords
		yes

		'_struct_mon_details.entry_id'
		struct_mon_details
		yes

		'_symmetry.entry_id'
		symmetry
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_sites.entry_id'
		'_entry.id'

		'_cell.entry_id'
		'_entry.id'

		'_cell_measurement.entry_id'
		'_entry.id'

		'_chemical.entry_id'
		'_entry.id'

		'_chemical_formula.entry_id'
		'_entry.id'

		'_computing.entry_id'
		'_entry.id'

		'_database.entry_id'
		'_entry.id'

		'_database_pdb_matrix.entry_id'
		'_entry.id'

		'_diffrn.entry_id'
		'_entry.id'

		'_diffrn_measurement.entry_id'
		'_entry.id'

		'_diffrn_orient_matrix.entry_id'
		'_entry.id'

		'_diffrn_radiation.entry_id'
		'_entry.id'

		'_diffrn_reflns.entry_id'
		'_entry.id'

		'_diffrn_standards.entry_id'
		'_entry.id'

		'_exptl.entry_id'
		'_entry.id'

		'_geom.entry_id'
		'_entry.id'

		'_journal.entry_id'
		'_entry.id'

		'_phasing_averaging.entry_id'
		'_entry.id'

		'_phasing_isomorphous.entry_id'
		'_entry.id'

		'_phasing_MAD.entry_id'
		'_entry.id'

		'_phasing_MIR.entry_id'
		'_entry.id'

		'_publ.entry_id'
		'_entry.id'

		'_publ_manuscript_incl.entry_id'
		'_entry.id'

		'_refine.entry_id'
		'_entry.id'

		'_reflns.entry_id'
		'_entry.id'

		'_struct.entry_id'
		'_entry.id'

		'_struct_keywords.entry_id'
		'_entry.id'

		'_struct_mon_details.entry_id'
		'_entry.id'

		'_symmetry.entry_id'
		'_entry.id'


_item_type.code		code


save__entry.id.

_item_description.description

;              
The value of _entry.id identifies the data block.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entry.id'
		entry
		yes

		'_atom_sites.entry_id'
		atom_sites
		yes

		'_cell.entry_id'
		cell
		yes

		'_cell_measurement.entry_id'
		cell_measurement
		yes

		'_chemical.entry_id'
		chemical
		yes

		'_chemical_formula.entry_id'
		chemical_formula
		yes

		'_computing.entry_id'
		computing
		yes

		'_database.entry_id'
		database
		yes

		'_database_pdb_matrix.entry_id'
		database_pdb_matrix
		yes

		'_diffrn.entry_id'
		diffrn
		yes

		'_diffrn_measurement.entry_id'
		diffrn_measurement
		yes

		'_diffrn_orient_matrix.entry_id'
		diffrn_orient_matrix
		yes

		'_diffrn_radiation.entry_id'
		diffrn_radiation
		yes

		'_diffrn_reflns.entry_id'
		diffrn_reflns
		yes

		'_diffrn_standards.entry_id'
		diffrn_standards
		yes

		'_exptl.entry_id'
		exptl
		yes

		'_geom.entry_id'
		geom
		yes

		'_journal.entry_id'
		journal
		yes

		'_phasing_averaging.entry_id'
		phasing_averaging
		yes

		'_phasing_isomorphous.entry_id'
		phasing_isomorphous
		yes

		'_phasing_MAD.entry_id'
		phasing_MAD
		yes

		'_phasing_MIR.entry_id'
		phasing_MIR
		yes

		'_publ.entry_id'
		publ
		yes

		'_publ_manuscript_incl.entry_id'
		publ_manuscript_incl
		yes

		'_refine.entry_id'
		refine
		yes

		'_reflns.entry_id'
		reflns
		yes

		'_struct.entry_id'
		struct
		yes

		'_struct_keywords.entry_id'
		struct_keywords
		yes

		'_struct_mon_details.entry_id'
		struct_mon_details
		yes

		'_symmetry.entry_id'
		symmetry
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_sites.entry_id'
		'_entry.id'

		'_cell.entry_id'
		'_entry.id'

		'_cell_measurement.entry_id'
		'_entry.id'

		'_chemical.entry_id'
		'_entry.id'

		'_chemical_formula.entry_id'
		'_entry.id'

		'_computing.entry_id'
		'_entry.id'

		'_database.entry_id'
		'_entry.id'

		'_database_pdb_matrix.entry_id'
		'_entry.id'

		'_diffrn.entry_id'
		'_entry.id'

		'_diffrn_measurement.entry_id'
		'_entry.id'

		'_diffrn_orient_matrix.entry_id'
		'_entry.id'

		'_diffrn_radiation.entry_id'
		'_entry.id'

		'_diffrn_reflns.entry_id'
		'_entry.id'

		'_diffrn_standards.entry_id'
		'_entry.id'

		'_exptl.entry_id'
		'_entry.id'

		'_geom.entry_id'
		'_entry.id'

		'_journal.entry_id'
		'_entry.id'

		'_phasing_averaging.entry_id'
		'_entry.id'

		'_phasing_isomorphous.entry_id'
		'_entry.id'

		'_phasing_MAD.entry_id'
		'_entry.id'

		'_phasing_MIR.entry_id'
		'_entry.id'

		'_publ.entry_id'
		'_entry.id'

		'_publ_manuscript_incl.entry_id'
		'_entry.id'

		'_refine.entry_id'
		'_entry.id'

		'_reflns.entry_id'
		'_entry.id'

		'_struct.entry_id'
		'_entry.id'

		'_struct_keywords.entry_id'
		'_entry.id'

		'_struct_mon_details.entry_id'
		'_entry.id'

		'_symmetry.entry_id'
		'_entry.id'


_item_type.code		code


save__entry.id.

_item_description.description

;              
The value of _entry.id identifies the data block.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entry.id'
		entry
		yes

		'_atom_sites.entry_id'
		atom_sites
		yes

		'_cell.entry_id'
		cell
		yes

		'_cell_measurement.entry_id'
		cell_measurement
		yes

		'_chemical.entry_id'
		chemical
		yes

		'_chemical_formula.entry_id'
		chemical_formula
		yes

		'_computing.entry_id'
		computing
		yes

		'_database.entry_id'
		database
		yes

		'_database_pdb_matrix.entry_id'
		database_pdb_matrix
		yes

		'_diffrn.entry_id'
		diffrn
		yes

		'_diffrn_measurement.entry_id'
		diffrn_measurement
		yes

		'_diffrn_orient_matrix.entry_id'
		diffrn_orient_matrix
		yes

		'_diffrn_radiation.entry_id'
		diffrn_radiation
		yes

		'_diffrn_reflns.entry_id'
		diffrn_reflns
		yes

		'_diffrn_standards.entry_id'
		diffrn_standards
		yes

		'_exptl.entry_id'
		exptl
		yes

		'_geom.entry_id'
		geom
		yes

		'_journal.entry_id'
		journal
		yes

		'_phasing_averaging.entry_id'
		phasing_averaging
		yes

		'_phasing_isomorphous.entry_id'
		phasing_isomorphous
		yes

		'_phasing_MAD.entry_id'
		phasing_MAD
		yes

		'_phasing_MIR.entry_id'
		phasing_MIR
		yes

		'_publ.entry_id'
		publ
		yes

		'_publ_manuscript_incl.entry_id'
		publ_manuscript_incl
		yes

		'_refine.entry_id'
		refine
		yes

		'_reflns.entry_id'
		reflns
		yes

		'_struct.entry_id'
		struct
		yes

		'_struct_keywords.entry_id'
		struct_keywords
		yes

		'_struct_mon_details.entry_id'
		struct_mon_details
		yes

		'_symmetry.entry_id'
		symmetry
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_sites.entry_id'
		'_entry.id'

		'_cell.entry_id'
		'_entry.id'

		'_cell_measurement.entry_id'
		'_entry.id'

		'_chemical.entry_id'
		'_entry.id'

		'_chemical_formula.entry_id'
		'_entry.id'

		'_computing.entry_id'
		'_entry.id'

		'_database.entry_id'
		'_entry.id'

		'_database_pdb_matrix.entry_id'
		'_entry.id'

		'_diffrn.entry_id'
		'_entry.id'

		'_diffrn_measurement.entry_id'
		'_entry.id'

		'_diffrn_orient_matrix.entry_id'
		'_entry.id'

		'_diffrn_radiation.entry_id'
		'_entry.id'

		'_diffrn_reflns.entry_id'
		'_entry.id'

		'_diffrn_standards.entry_id'
		'_entry.id'

		'_exptl.entry_id'
		'_entry.id'

		'_geom.entry_id'
		'_entry.id'

		'_journal.entry_id'
		'_entry.id'

		'_phasing_averaging.entry_id'
		'_entry.id'

		'_phasing_isomorphous.entry_id'
		'_entry.id'

		'_phasing_MAD.entry_id'
		'_entry.id'

		'_phasing_MIR.entry_id'
		'_entry.id'

		'_publ.entry_id'
		'_entry.id'

		'_publ_manuscript_incl.entry_id'
		'_entry.id'

		'_refine.entry_id'
		'_entry.id'

		'_reflns.entry_id'
		'_entry.id'

		'_struct.entry_id'
		'_entry.id'

		'_struct_keywords.entry_id'
		'_entry.id'

		'_struct_mon_details.entry_id'
		'_entry.id'

		'_symmetry.entry_id'
		'_entry.id'


_item_type.code		code


save__entry.id.

_item_description.description

;              
The value of _entry.id identifies the data block.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entry.id'
		entry
		yes

		'_atom_sites.entry_id'
		atom_sites
		yes

		'_cell.entry_id'
		cell
		yes

		'_cell_measurement.entry_id'
		cell_measurement
		yes

		'_chemical.entry_id'
		chemical
		yes

		'_chemical_formula.entry_id'
		chemical_formula
		yes

		'_computing.entry_id'
		computing
		yes

		'_database.entry_id'
		database
		yes

		'_database_pdb_matrix.entry_id'
		database_pdb_matrix
		yes

		'_diffrn.entry_id'
		diffrn
		yes

		'_diffrn_measurement.entry_id'
		diffrn_measurement
		yes

		'_diffrn_orient_matrix.entry_id'
		diffrn_orient_matrix
		yes

		'_diffrn_radiation.entry_id'
		diffrn_radiation
		yes

		'_diffrn_reflns.entry_id'
		diffrn_reflns
		yes

		'_diffrn_standards.entry_id'
		diffrn_standards
		yes

		'_exptl.entry_id'
		exptl
		yes

		'_geom.entry_id'
		geom
		yes

		'_journal.entry_id'
		journal
		yes

		'_phasing_averaging.entry_id'
		phasing_averaging
		yes

		'_phasing_isomorphous.entry_id'
		phasing_isomorphous
		yes

		'_phasing_MAD.entry_id'
		phasing_MAD
		yes

		'_phasing_MIR.entry_id'
		phasing_MIR
		yes

		'_publ.entry_id'
		publ
		yes

		'_publ_manuscript_incl.entry_id'
		publ_manuscript_incl
		yes

		'_refine.entry_id'
		refine
		yes

		'_reflns.entry_id'
		reflns
		yes

		'_struct.entry_id'
		struct
		yes

		'_struct_keywords.entry_id'
		struct_keywords
		yes

		'_struct_mon_details.entry_id'
		struct_mon_details
		yes

		'_symmetry.entry_id'
		symmetry
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_sites.entry_id'
		'_entry.id'

		'_cell.entry_id'
		'_entry.id'

		'_cell_measurement.entry_id'
		'_entry.id'

		'_chemical.entry_id'
		'_entry.id'

		'_chemical_formula.entry_id'
		'_entry.id'

		'_computing.entry_id'
		'_entry.id'

		'_database.entry_id'
		'_entry.id'

		'_database_pdb_matrix.entry_id'
		'_entry.id'

		'_diffrn.entry_id'
		'_entry.id'

		'_diffrn_measurement.entry_id'
		'_entry.id'

		'_diffrn_orient_matrix.entry_id'
		'_entry.id'

		'_diffrn_radiation.entry_id'
		'_entry.id'

		'_diffrn_reflns.entry_id'
		'_entry.id'

		'_diffrn_standards.entry_id'
		'_entry.id'

		'_exptl.entry_id'
		'_entry.id'

		'_geom.entry_id'
		'_entry.id'

		'_journal.entry_id'
		'_entry.id'

		'_phasing_averaging.entry_id'
		'_entry.id'

		'_phasing_isomorphous.entry_id'
		'_entry.id'

		'_phasing_MAD.entry_id'
		'_entry.id'

		'_phasing_MIR.entry_id'
		'_entry.id'

		'_publ.entry_id'
		'_entry.id'

		'_publ_manuscript_incl.entry_id'
		'_entry.id'

		'_refine.entry_id'
		'_entry.id'

		'_reflns.entry_id'
		'_entry.id'

		'_struct.entry_id'
		'_entry.id'

		'_struct_keywords.entry_id'
		'_entry.id'

		'_struct_mon_details.entry_id'
		'_entry.id'

		'_symmetry.entry_id'
		'_entry.id'


_item_type.code		code


save__entry.id.

_item_description.description

;              
The value of _entry.id identifies the data block.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entry.id'
		entry
		yes

		'_atom_sites.entry_id'
		atom_sites
		yes

		'_cell.entry_id'
		cell
		yes

		'_cell_measurement.entry_id'
		cell_measurement
		yes

		'_chemical.entry_id'
		chemical
		yes

		'_chemical_formula.entry_id'
		chemical_formula
		yes

		'_computing.entry_id'
		computing
		yes

		'_database.entry_id'
		database
		yes

		'_database_pdb_matrix.entry_id'
		database_pdb_matrix
		yes

		'_diffrn.entry_id'
		diffrn
		yes

		'_diffrn_measurement.entry_id'
		diffrn_measurement
		yes

		'_diffrn_orient_matrix.entry_id'
		diffrn_orient_matrix
		yes

		'_diffrn_radiation.entry_id'
		diffrn_radiation
		yes

		'_diffrn_reflns.entry_id'
		diffrn_reflns
		yes

		'_diffrn_standards.entry_id'
		diffrn_standards
		yes

		'_exptl.entry_id'
		exptl
		yes

		'_geom.entry_id'
		geom
		yes

		'_journal.entry_id'
		journal
		yes

		'_phasing_averaging.entry_id'
		phasing_averaging
		yes

		'_phasing_isomorphous.entry_id'
		phasing_isomorphous
		yes

		'_phasing_MAD.entry_id'
		phasing_MAD
		yes

		'_phasing_MIR.entry_id'
		phasing_MIR
		yes

		'_publ.entry_id'
		publ
		yes

		'_publ_manuscript_incl.entry_id'
		publ_manuscript_incl
		yes

		'_refine.entry_id'
		refine
		yes

		'_reflns.entry_id'
		reflns
		yes

		'_struct.entry_id'
		struct
		yes

		'_struct_keywords.entry_id'
		struct_keywords
		yes

		'_struct_mon_details.entry_id'
		struct_mon_details
		yes

		'_symmetry.entry_id'
		symmetry
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_sites.entry_id'
		'_entry.id'

		'_cell.entry_id'
		'_entry.id'

		'_cell_measurement.entry_id'
		'_entry.id'

		'_chemical.entry_id'
		'_entry.id'

		'_chemical_formula.entry_id'
		'_entry.id'

		'_computing.entry_id'
		'_entry.id'

		'_database.entry_id'
		'_entry.id'

		'_database_pdb_matrix.entry_id'
		'_entry.id'

		'_diffrn.entry_id'
		'_entry.id'

		'_diffrn_measurement.entry_id'
		'_entry.id'

		'_diffrn_orient_matrix.entry_id'
		'_entry.id'

		'_diffrn_radiation.entry_id'
		'_entry.id'

		'_diffrn_reflns.entry_id'
		'_entry.id'

		'_diffrn_standards.entry_id'
		'_entry.id'

		'_exptl.entry_id'
		'_entry.id'

		'_geom.entry_id'
		'_entry.id'

		'_journal.entry_id'
		'_entry.id'

		'_phasing_averaging.entry_id'
		'_entry.id'

		'_phasing_isomorphous.entry_id'
		'_entry.id'

		'_phasing_MAD.entry_id'
		'_entry.id'

		'_phasing_MIR.entry_id'
		'_entry.id'

		'_publ.entry_id'
		'_entry.id'

		'_publ_manuscript_incl.entry_id'
		'_entry.id'

		'_refine.entry_id'
		'_entry.id'

		'_reflns.entry_id'
		'_entry.id'

		'_struct.entry_id'
		'_entry.id'

		'_struct_keywords.entry_id'
		'_entry.id'

		'_struct_mon_details.entry_id'
		'_entry.id'

		'_symmetry.entry_id'
		'_entry.id'


_item_type.code		code


save__entry.id.

_item_description.description

;              
The value of _entry.id identifies the data block.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entry.id'
		entry
		yes

		'_atom_sites.entry_id'
		atom_sites
		yes

		'_cell.entry_id'
		cell
		yes

		'_cell_measurement.entry_id'
		cell_measurement
		yes

		'_chemical.entry_id'
		chemical
		yes

		'_chemical_formula.entry_id'
		chemical_formula
		yes

		'_computing.entry_id'
		computing
		yes

		'_database.entry_id'
		database
		yes

		'_database_pdb_matrix.entry_id'
		database_pdb_matrix
		yes

		'_diffrn.entry_id'
		diffrn
		yes

		'_diffrn_measurement.entry_id'
		diffrn_measurement
		yes

		'_diffrn_orient_matrix.entry_id'
		diffrn_orient_matrix
		yes

		'_diffrn_radiation.entry_id'
		diffrn_radiation
		yes

		'_diffrn_reflns.entry_id'
		diffrn_reflns
		yes

		'_diffrn_standards.entry_id'
		diffrn_standards
		yes

		'_exptl.entry_id'
		exptl
		yes

		'_geom.entry_id'
		geom
		yes

		'_journal.entry_id'
		journal
		yes

		'_phasing_averaging.entry_id'
		phasing_averaging
		yes

		'_phasing_isomorphous.entry_id'
		phasing_isomorphous
		yes

		'_phasing_MAD.entry_id'
		phasing_MAD
		yes

		'_phasing_MIR.entry_id'
		phasing_MIR
		yes

		'_publ.entry_id'
		publ
		yes

		'_publ_manuscript_incl.entry_id'
		publ_manuscript_incl
		yes

		'_refine.entry_id'
		refine
		yes

		'_reflns.entry_id'
		reflns
		yes

		'_struct.entry_id'
		struct
		yes

		'_struct_keywords.entry_id'
		struct_keywords
		yes

		'_struct_mon_details.entry_id'
		struct_mon_details
		yes

		'_symmetry.entry_id'
		symmetry
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_sites.entry_id'
		'_entry.id'

		'_cell.entry_id'
		'_entry.id'

		'_cell_measurement.entry_id'
		'_entry.id'

		'_chemical.entry_id'
		'_entry.id'

		'_chemical_formula.entry_id'
		'_entry.id'

		'_computing.entry_id'
		'_entry.id'

		'_database.entry_id'
		'_entry.id'

		'_database_pdb_matrix.entry_id'
		'_entry.id'

		'_diffrn.entry_id'
		'_entry.id'

		'_diffrn_measurement.entry_id'
		'_entry.id'

		'_diffrn_orient_matrix.entry_id'
		'_entry.id'

		'_diffrn_radiation.entry_id'
		'_entry.id'

		'_diffrn_reflns.entry_id'
		'_entry.id'

		'_diffrn_standards.entry_id'
		'_entry.id'

		'_exptl.entry_id'
		'_entry.id'

		'_geom.entry_id'
		'_entry.id'

		'_journal.entry_id'
		'_entry.id'

		'_phasing_averaging.entry_id'
		'_entry.id'

		'_phasing_isomorphous.entry_id'
		'_entry.id'

		'_phasing_MAD.entry_id'
		'_entry.id'

		'_phasing_MIR.entry_id'
		'_entry.id'

		'_publ.entry_id'
		'_entry.id'

		'_publ_manuscript_incl.entry_id'
		'_entry.id'

		'_refine.entry_id'
		'_entry.id'

		'_reflns.entry_id'
		'_entry.id'

		'_struct.entry_id'
		'_entry.id'

		'_struct_keywords.entry_id'
		'_entry.id'

		'_struct_mon_details.entry_id'
		'_entry.id'

		'_symmetry.entry_id'
		'_entry.id'


_item_type.code		code


save__entry.id.

_item_description.description

;              
The value of _entry.id identifies the data block.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entry.id'
		entry
		yes

		'_atom_sites.entry_id'
		atom_sites
		yes

		'_cell.entry_id'
		cell
		yes

		'_cell_measurement.entry_id'
		cell_measurement
		yes

		'_chemical.entry_id'
		chemical
		yes

		'_chemical_formula.entry_id'
		chemical_formula
		yes

		'_computing.entry_id'
		computing
		yes

		'_database.entry_id'
		database
		yes

		'_database_pdb_matrix.entry_id'
		database_pdb_matrix
		yes

		'_diffrn.entry_id'
		diffrn
		yes

		'_diffrn_measurement.entry_id'
		diffrn_measurement
		yes

		'_diffrn_orient_matrix.entry_id'
		diffrn_orient_matrix
		yes

		'_diffrn_radiation.entry_id'
		diffrn_radiation
		yes

		'_diffrn_reflns.entry_id'
		diffrn_reflns
		yes

		'_diffrn_standards.entry_id'
		diffrn_standards
		yes

		'_exptl.entry_id'
		exptl
		yes

		'_geom.entry_id'
		geom
		yes

		'_journal.entry_id'
		journal
		yes

		'_phasing_averaging.entry_id'
		phasing_averaging
		yes

		'_phasing_isomorphous.entry_id'
		phasing_isomorphous
		yes

		'_phasing_MAD.entry_id'
		phasing_MAD
		yes

		'_phasing_MIR.entry_id'
		phasing_MIR
		yes

		'_publ.entry_id'
		publ
		yes

		'_publ_manuscript_incl.entry_id'
		publ_manuscript_incl
		yes

		'_refine.entry_id'
		refine
		yes

		'_reflns.entry_id'
		reflns
		yes

		'_struct.entry_id'
		struct
		yes

		'_struct_keywords.entry_id'
		struct_keywords
		yes

		'_struct_mon_details.entry_id'
		struct_mon_details
		yes

		'_symmetry.entry_id'
		symmetry
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_sites.entry_id'
		'_entry.id'

		'_cell.entry_id'
		'_entry.id'

		'_cell_measurement.entry_id'
		'_entry.id'

		'_chemical.entry_id'
		'_entry.id'

		'_chemical_formula.entry_id'
		'_entry.id'

		'_computing.entry_id'
		'_entry.id'

		'_database.entry_id'
		'_entry.id'

		'_database_pdb_matrix.entry_id'
		'_entry.id'

		'_diffrn.entry_id'
		'_entry.id'

		'_diffrn_measurement.entry_id'
		'_entry.id'

		'_diffrn_orient_matrix.entry_id'
		'_entry.id'

		'_diffrn_radiation.entry_id'
		'_entry.id'

		'_diffrn_reflns.entry_id'
		'_entry.id'

		'_diffrn_standards.entry_id'
		'_entry.id'

		'_exptl.entry_id'
		'_entry.id'

		'_geom.entry_id'
		'_entry.id'

		'_journal.entry_id'
		'_entry.id'

		'_phasing_averaging.entry_id'
		'_entry.id'

		'_phasing_isomorphous.entry_id'
		'_entry.id'

		'_phasing_MAD.entry_id'
		'_entry.id'

		'_phasing_MIR.entry_id'
		'_entry.id'

		'_publ.entry_id'
		'_entry.id'

		'_publ_manuscript_incl.entry_id'
		'_entry.id'

		'_refine.entry_id'
		'_entry.id'

		'_reflns.entry_id'
		'_entry.id'

		'_struct.entry_id'
		'_entry.id'

		'_struct_keywords.entry_id'
		'_entry.id'

		'_struct_mon_details.entry_id'
		'_entry.id'

		'_symmetry.entry_id'
		'_entry.id'


_item_type.code		code


save__entry.id.

_item_description.description

;              
The value of _entry.id identifies the data block.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entry.id'
		entry
		yes

		'_atom_sites.entry_id'
		atom_sites
		yes

		'_cell.entry_id'
		cell
		yes

		'_cell_measurement.entry_id'
		cell_measurement
		yes

		'_chemical.entry_id'
		chemical
		yes

		'_chemical_formula.entry_id'
		chemical_formula
		yes

		'_computing.entry_id'
		computing
		yes

		'_database.entry_id'
		database
		yes

		'_database_pdb_matrix.entry_id'
		database_pdb_matrix
		yes

		'_diffrn.entry_id'
		diffrn
		yes

		'_diffrn_measurement.entry_id'
		diffrn_measurement
		yes

		'_diffrn_orient_matrix.entry_id'
		diffrn_orient_matrix
		yes

		'_diffrn_radiation.entry_id'
		diffrn_radiation
		yes

		'_diffrn_reflns.entry_id'
		diffrn_reflns
		yes

		'_diffrn_standards.entry_id'
		diffrn_standards
		yes

		'_exptl.entry_id'
		exptl
		yes

		'_geom.entry_id'
		geom
		yes

		'_journal.entry_id'
		journal
		yes

		'_phasing_averaging.entry_id'
		phasing_averaging
		yes

		'_phasing_isomorphous.entry_id'
		phasing_isomorphous
		yes

		'_phasing_MAD.entry_id'
		phasing_MAD
		yes

		'_phasing_MIR.entry_id'
		phasing_MIR
		yes

		'_publ.entry_id'
		publ
		yes

		'_publ_manuscript_incl.entry_id'
		publ_manuscript_incl
		yes

		'_refine.entry_id'
		refine
		yes

		'_reflns.entry_id'
		reflns
		yes

		'_struct.entry_id'
		struct
		yes

		'_struct_keywords.entry_id'
		struct_keywords
		yes

		'_struct_mon_details.entry_id'
		struct_mon_details
		yes

		'_symmetry.entry_id'
		symmetry
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_sites.entry_id'
		'_entry.id'

		'_cell.entry_id'
		'_entry.id'

		'_cell_measurement.entry_id'
		'_entry.id'

		'_chemical.entry_id'
		'_entry.id'

		'_chemical_formula.entry_id'
		'_entry.id'

		'_computing.entry_id'
		'_entry.id'

		'_database.entry_id'
		'_entry.id'

		'_database_pdb_matrix.entry_id'
		'_entry.id'

		'_diffrn.entry_id'
		'_entry.id'

		'_diffrn_measurement.entry_id'
		'_entry.id'

		'_diffrn_orient_matrix.entry_id'
		'_entry.id'

		'_diffrn_radiation.entry_id'
		'_entry.id'

		'_diffrn_reflns.entry_id'
		'_entry.id'

		'_diffrn_standards.entry_id'
		'_entry.id'

		'_exptl.entry_id'
		'_entry.id'

		'_geom.entry_id'
		'_entry.id'

		'_journal.entry_id'
		'_entry.id'

		'_phasing_averaging.entry_id'
		'_entry.id'

		'_phasing_isomorphous.entry_id'
		'_entry.id'

		'_phasing_MAD.entry_id'
		'_entry.id'

		'_phasing_MIR.entry_id'
		'_entry.id'

		'_publ.entry_id'
		'_entry.id'

		'_publ_manuscript_incl.entry_id'
		'_entry.id'

		'_refine.entry_id'
		'_entry.id'

		'_reflns.entry_id'
		'_entry.id'

		'_struct.entry_id'
		'_entry.id'

		'_struct_keywords.entry_id'
		'_entry.id'

		'_struct_mon_details.entry_id'
		'_entry.id'

		'_symmetry.entry_id'
		'_entry.id'


_item_type.code		code


save__entry.id.

_item_description.description

;              
The value of _entry.id identifies the data block.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entry.id'
		entry
		yes

		'_atom_sites.entry_id'
		atom_sites
		yes

		'_cell.entry_id'
		cell
		yes

		'_cell_measurement.entry_id'
		cell_measurement
		yes

		'_chemical.entry_id'
		chemical
		yes

		'_chemical_formula.entry_id'
		chemical_formula
		yes

		'_computing.entry_id'
		computing
		yes

		'_database.entry_id'
		database
		yes

		'_database_pdb_matrix.entry_id'
		database_pdb_matrix
		yes

		'_diffrn.entry_id'
		diffrn
		yes

		'_diffrn_measurement.entry_id'
		diffrn_measurement
		yes

		'_diffrn_orient_matrix.entry_id'
		diffrn_orient_matrix
		yes

		'_diffrn_radiation.entry_id'
		diffrn_radiation
		yes

		'_diffrn_reflns.entry_id'
		diffrn_reflns
		yes

		'_diffrn_standards.entry_id'
		diffrn_standards
		yes

		'_exptl.entry_id'
		exptl
		yes

		'_geom.entry_id'
		geom
		yes

		'_journal.entry_id'
		journal
		yes

		'_phasing_averaging.entry_id'
		phasing_averaging
		yes

		'_phasing_isomorphous.entry_id'
		phasing_isomorphous
		yes

		'_phasing_MAD.entry_id'
		phasing_MAD
		yes

		'_phasing_MIR.entry_id'
		phasing_MIR
		yes

		'_publ.entry_id'
		publ
		yes

		'_publ_manuscript_incl.entry_id'
		publ_manuscript_incl
		yes

		'_refine.entry_id'
		refine
		yes

		'_reflns.entry_id'
		reflns
		yes

		'_struct.entry_id'
		struct
		yes

		'_struct_keywords.entry_id'
		struct_keywords
		yes

		'_struct_mon_details.entry_id'
		struct_mon_details
		yes

		'_symmetry.entry_id'
		symmetry
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_sites.entry_id'
		'_entry.id'

		'_cell.entry_id'
		'_entry.id'

		'_cell_measurement.entry_id'
		'_entry.id'

		'_chemical.entry_id'
		'_entry.id'

		'_chemical_formula.entry_id'
		'_entry.id'

		'_computing.entry_id'
		'_entry.id'

		'_database.entry_id'
		'_entry.id'

		'_database_pdb_matrix.entry_id'
		'_entry.id'

		'_diffrn.entry_id'
		'_entry.id'

		'_diffrn_measurement.entry_id'
		'_entry.id'

		'_diffrn_orient_matrix.entry_id'
		'_entry.id'

		'_diffrn_radiation.entry_id'
		'_entry.id'

		'_diffrn_reflns.entry_id'
		'_entry.id'

		'_diffrn_standards.entry_id'
		'_entry.id'

		'_exptl.entry_id'
		'_entry.id'

		'_geom.entry_id'
		'_entry.id'

		'_journal.entry_id'
		'_entry.id'

		'_phasing_averaging.entry_id'
		'_entry.id'

		'_phasing_isomorphous.entry_id'
		'_entry.id'

		'_phasing_MAD.entry_id'
		'_entry.id'

		'_phasing_MIR.entry_id'
		'_entry.id'

		'_publ.entry_id'
		'_entry.id'

		'_publ_manuscript_incl.entry_id'
		'_entry.id'

		'_refine.entry_id'
		'_entry.id'

		'_reflns.entry_id'
		'_entry.id'

		'_struct.entry_id'
		'_entry.id'

		'_struct_keywords.entry_id'
		'_entry.id'

		'_struct_mon_details.entry_id'
		'_entry.id'

		'_symmetry.entry_id'
		'_entry.id'


_item_type.code		code


save__entry.id.

_item_description.description

;              
The value of _entry.id identifies the data block.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entry.id'
		entry
		yes

		'_atom_sites.entry_id'
		atom_sites
		yes

		'_cell.entry_id'
		cell
		yes

		'_cell_measurement.entry_id'
		cell_measurement
		yes

		'_chemical.entry_id'
		chemical
		yes

		'_chemical_formula.entry_id'
		chemical_formula
		yes

		'_computing.entry_id'
		computing
		yes

		'_database.entry_id'
		database
		yes

		'_database_pdb_matrix.entry_id'
		database_pdb_matrix
		yes

		'_diffrn.entry_id'
		diffrn
		yes

		'_diffrn_measurement.entry_id'
		diffrn_measurement
		yes

		'_diffrn_orient_matrix.entry_id'
		diffrn_orient_matrix
		yes

		'_diffrn_radiation.entry_id'
		diffrn_radiation
		yes

		'_diffrn_reflns.entry_id'
		diffrn_reflns
		yes

		'_diffrn_standards.entry_id'
		diffrn_standards
		yes

		'_exptl.entry_id'
		exptl
		yes

		'_geom.entry_id'
		geom
		yes

		'_journal.entry_id'
		journal
		yes

		'_phasing_averaging.entry_id'
		phasing_averaging
		yes

		'_phasing_isomorphous.entry_id'
		phasing_isomorphous
		yes

		'_phasing_MAD.entry_id'
		phasing_MAD
		yes

		'_phasing_MIR.entry_id'
		phasing_MIR
		yes

		'_publ.entry_id'
		publ
		yes

		'_publ_manuscript_incl.entry_id'
		publ_manuscript_incl
		yes

		'_refine.entry_id'
		refine
		yes

		'_reflns.entry_id'
		reflns
		yes

		'_struct.entry_id'
		struct
		yes

		'_struct_keywords.entry_id'
		struct_keywords
		yes

		'_struct_mon_details.entry_id'
		struct_mon_details
		yes

		'_symmetry.entry_id'
		symmetry
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_sites.entry_id'
		'_entry.id'

		'_cell.entry_id'
		'_entry.id'

		'_cell_measurement.entry_id'
		'_entry.id'

		'_chemical.entry_id'
		'_entry.id'

		'_chemical_formula.entry_id'
		'_entry.id'

		'_computing.entry_id'
		'_entry.id'

		'_database.entry_id'
		'_entry.id'

		'_database_pdb_matrix.entry_id'
		'_entry.id'

		'_diffrn.entry_id'
		'_entry.id'

		'_diffrn_measurement.entry_id'
		'_entry.id'

		'_diffrn_orient_matrix.entry_id'
		'_entry.id'

		'_diffrn_radiation.entry_id'
		'_entry.id'

		'_diffrn_reflns.entry_id'
		'_entry.id'

		'_diffrn_standards.entry_id'
		'_entry.id'

		'_exptl.entry_id'
		'_entry.id'

		'_geom.entry_id'
		'_entry.id'

		'_journal.entry_id'
		'_entry.id'

		'_phasing_averaging.entry_id'
		'_entry.id'

		'_phasing_isomorphous.entry_id'
		'_entry.id'

		'_phasing_MAD.entry_id'
		'_entry.id'

		'_phasing_MIR.entry_id'
		'_entry.id'

		'_publ.entry_id'
		'_entry.id'

		'_publ_manuscript_incl.entry_id'
		'_entry.id'

		'_refine.entry_id'
		'_entry.id'

		'_reflns.entry_id'
		'_entry.id'

		'_struct.entry_id'
		'_entry.id'

		'_struct_keywords.entry_id'
		'_entry.id'

		'_struct_mon_details.entry_id'
		'_entry.id'

		'_symmetry.entry_id'
		'_entry.id'


_item_type.code		code


save__entry.id.

_item_description.description

;              
The value of _entry.id identifies the data block.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entry.id'
		entry
		yes

		'_atom_sites.entry_id'
		atom_sites
		yes

		'_cell.entry_id'
		cell
		yes

		'_cell_measurement.entry_id'
		cell_measurement
		yes

		'_chemical.entry_id'
		chemical
		yes

		'_chemical_formula.entry_id'
		chemical_formula
		yes

		'_computing.entry_id'
		computing
		yes

		'_database.entry_id'
		database
		yes

		'_database_pdb_matrix.entry_id'
		database_pdb_matrix
		yes

		'_diffrn.entry_id'
		diffrn
		yes

		'_diffrn_measurement.entry_id'
		diffrn_measurement
		yes

		'_diffrn_orient_matrix.entry_id'
		diffrn_orient_matrix
		yes

		'_diffrn_radiation.entry_id'
		diffrn_radiation
		yes

		'_diffrn_reflns.entry_id'
		diffrn_reflns
		yes

		'_diffrn_standards.entry_id'
		diffrn_standards
		yes

		'_exptl.entry_id'
		exptl
		yes

		'_geom.entry_id'
		geom
		yes

		'_journal.entry_id'
		journal
		yes

		'_phasing_averaging.entry_id'
		phasing_averaging
		yes

		'_phasing_isomorphous.entry_id'
		phasing_isomorphous
		yes

		'_phasing_MAD.entry_id'
		phasing_MAD
		yes

		'_phasing_MIR.entry_id'
		phasing_MIR
		yes

		'_publ.entry_id'
		publ
		yes

		'_publ_manuscript_incl.entry_id'
		publ_manuscript_incl
		yes

		'_refine.entry_id'
		refine
		yes

		'_reflns.entry_id'
		reflns
		yes

		'_struct.entry_id'
		struct
		yes

		'_struct_keywords.entry_id'
		struct_keywords
		yes

		'_struct_mon_details.entry_id'
		struct_mon_details
		yes

		'_symmetry.entry_id'
		symmetry
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_sites.entry_id'
		'_entry.id'

		'_cell.entry_id'
		'_entry.id'

		'_cell_measurement.entry_id'
		'_entry.id'

		'_chemical.entry_id'
		'_entry.id'

		'_chemical_formula.entry_id'
		'_entry.id'

		'_computing.entry_id'
		'_entry.id'

		'_database.entry_id'
		'_entry.id'

		'_database_pdb_matrix.entry_id'
		'_entry.id'

		'_diffrn.entry_id'
		'_entry.id'

		'_diffrn_measurement.entry_id'
		'_entry.id'

		'_diffrn_orient_matrix.entry_id'
		'_entry.id'

		'_diffrn_radiation.entry_id'
		'_entry.id'

		'_diffrn_reflns.entry_id'
		'_entry.id'

		'_diffrn_standards.entry_id'
		'_entry.id'

		'_exptl.entry_id'
		'_entry.id'

		'_geom.entry_id'
		'_entry.id'

		'_journal.entry_id'
		'_entry.id'

		'_phasing_averaging.entry_id'
		'_entry.id'

		'_phasing_isomorphous.entry_id'
		'_entry.id'

		'_phasing_MAD.entry_id'
		'_entry.id'

		'_phasing_MIR.entry_id'
		'_entry.id'

		'_publ.entry_id'
		'_entry.id'

		'_publ_manuscript_incl.entry_id'
		'_entry.id'

		'_refine.entry_id'
		'_entry.id'

		'_reflns.entry_id'
		'_entry.id'

		'_struct.entry_id'
		'_entry.id'

		'_struct_keywords.entry_id'
		'_entry.id'

		'_struct_mon_details.entry_id'
		'_entry.id'

		'_symmetry.entry_id'
		'_entry.id'


_item_type.code		code


save__entry.id.

_item_description.description

;              
The value of _entry.id identifies the data block.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entry.id'
		entry
		yes

		'_atom_sites.entry_id'
		atom_sites
		yes

		'_cell.entry_id'
		cell
		yes

		'_cell_measurement.entry_id'
		cell_measurement
		yes

		'_chemical.entry_id'
		chemical
		yes

		'_chemical_formula.entry_id'
		chemical_formula
		yes

		'_computing.entry_id'
		computing
		yes

		'_database.entry_id'
		database
		yes

		'_database_pdb_matrix.entry_id'
		database_pdb_matrix
		yes

		'_diffrn.entry_id'
		diffrn
		yes

		'_diffrn_measurement.entry_id'
		diffrn_measurement
		yes

		'_diffrn_orient_matrix.entry_id'
		diffrn_orient_matrix
		yes

		'_diffrn_radiation.entry_id'
		diffrn_radiation
		yes

		'_diffrn_reflns.entry_id'
		diffrn_reflns
		yes

		'_diffrn_standards.entry_id'
		diffrn_standards
		yes

		'_exptl.entry_id'
		exptl
		yes

		'_geom.entry_id'
		geom
		yes

		'_journal.entry_id'
		journal
		yes

		'_phasing_averaging.entry_id'
		phasing_averaging
		yes

		'_phasing_isomorphous.entry_id'
		phasing_isomorphous
		yes

		'_phasing_MAD.entry_id'
		phasing_MAD
		yes

		'_phasing_MIR.entry_id'
		phasing_MIR
		yes

		'_publ.entry_id'
		publ
		yes

		'_publ_manuscript_incl.entry_id'
		publ_manuscript_incl
		yes

		'_refine.entry_id'
		refine
		yes

		'_reflns.entry_id'
		reflns
		yes

		'_struct.entry_id'
		struct
		yes

		'_struct_keywords.entry_id'
		struct_keywords
		yes

		'_struct_mon_details.entry_id'
		struct_mon_details
		yes

		'_symmetry.entry_id'
		symmetry
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_sites.entry_id'
		'_entry.id'

		'_cell.entry_id'
		'_entry.id'

		'_cell_measurement.entry_id'
		'_entry.id'

		'_chemical.entry_id'
		'_entry.id'

		'_chemical_formula.entry_id'
		'_entry.id'

		'_computing.entry_id'
		'_entry.id'

		'_database.entry_id'
		'_entry.id'

		'_database_pdb_matrix.entry_id'
		'_entry.id'

		'_diffrn.entry_id'
		'_entry.id'

		'_diffrn_measurement.entry_id'
		'_entry.id'

		'_diffrn_orient_matrix.entry_id'
		'_entry.id'

		'_diffrn_radiation.entry_id'
		'_entry.id'

		'_diffrn_reflns.entry_id'
		'_entry.id'

		'_diffrn_standards.entry_id'
		'_entry.id'

		'_exptl.entry_id'
		'_entry.id'

		'_geom.entry_id'
		'_entry.id'

		'_journal.entry_id'
		'_entry.id'

		'_phasing_averaging.entry_id'
		'_entry.id'

		'_phasing_isomorphous.entry_id'
		'_entry.id'

		'_phasing_MAD.entry_id'
		'_entry.id'

		'_phasing_MIR.entry_id'
		'_entry.id'

		'_publ.entry_id'
		'_entry.id'

		'_publ_manuscript_incl.entry_id'
		'_entry.id'

		'_refine.entry_id'
		'_entry.id'

		'_reflns.entry_id'
		'_entry.id'

		'_struct.entry_id'
		'_entry.id'

		'_struct_keywords.entry_id'
		'_entry.id'

		'_struct_mon_details.entry_id'
		'_entry.id'

		'_symmetry.entry_id'
		'_entry.id'


_item_type.code		code


save__entry.id.

_item_description.description

;              
The value of _entry.id identifies the data block.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entry.id'
		entry
		yes

		'_atom_sites.entry_id'
		atom_sites
		yes

		'_cell.entry_id'
		cell
		yes

		'_cell_measurement.entry_id'
		cell_measurement
		yes

		'_chemical.entry_id'
		chemical
		yes

		'_chemical_formula.entry_id'
		chemical_formula
		yes

		'_computing.entry_id'
		computing
		yes

		'_database.entry_id'
		database
		yes

		'_database_pdb_matrix.entry_id'
		database_pdb_matrix
		yes

		'_diffrn.entry_id'
		diffrn
		yes

		'_diffrn_measurement.entry_id'
		diffrn_measurement
		yes

		'_diffrn_orient_matrix.entry_id'
		diffrn_orient_matrix
		yes

		'_diffrn_radiation.entry_id'
		diffrn_radiation
		yes

		'_diffrn_reflns.entry_id'
		diffrn_reflns
		yes

		'_diffrn_standards.entry_id'
		diffrn_standards
		yes

		'_exptl.entry_id'
		exptl
		yes

		'_geom.entry_id'
		geom
		yes

		'_journal.entry_id'
		journal
		yes

		'_phasing_averaging.entry_id'
		phasing_averaging
		yes

		'_phasing_isomorphous.entry_id'
		phasing_isomorphous
		yes

		'_phasing_MAD.entry_id'
		phasing_MAD
		yes

		'_phasing_MIR.entry_id'
		phasing_MIR
		yes

		'_publ.entry_id'
		publ
		yes

		'_publ_manuscript_incl.entry_id'
		publ_manuscript_incl
		yes

		'_refine.entry_id'
		refine
		yes

		'_reflns.entry_id'
		reflns
		yes

		'_struct.entry_id'
		struct
		yes

		'_struct_keywords.entry_id'
		struct_keywords
		yes

		'_struct_mon_details.entry_id'
		struct_mon_details
		yes

		'_symmetry.entry_id'
		symmetry
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_sites.entry_id'
		'_entry.id'

		'_cell.entry_id'
		'_entry.id'

		'_cell_measurement.entry_id'
		'_entry.id'

		'_chemical.entry_id'
		'_entry.id'

		'_chemical_formula.entry_id'
		'_entry.id'

		'_computing.entry_id'
		'_entry.id'

		'_database.entry_id'
		'_entry.id'

		'_database_pdb_matrix.entry_id'
		'_entry.id'

		'_diffrn.entry_id'
		'_entry.id'

		'_diffrn_measurement.entry_id'
		'_entry.id'

		'_diffrn_orient_matrix.entry_id'
		'_entry.id'

		'_diffrn_radiation.entry_id'
		'_entry.id'

		'_diffrn_reflns.entry_id'
		'_entry.id'

		'_diffrn_standards.entry_id'
		'_entry.id'

		'_exptl.entry_id'
		'_entry.id'

		'_geom.entry_id'
		'_entry.id'

		'_journal.entry_id'
		'_entry.id'

		'_phasing_averaging.entry_id'
		'_entry.id'

		'_phasing_isomorphous.entry_id'
		'_entry.id'

		'_phasing_MAD.entry_id'
		'_entry.id'

		'_phasing_MIR.entry_id'
		'_entry.id'

		'_publ.entry_id'
		'_entry.id'

		'_publ_manuscript_incl.entry_id'
		'_entry.id'

		'_refine.entry_id'
		'_entry.id'

		'_reflns.entry_id'
		'_entry.id'

		'_struct.entry_id'
		'_entry.id'

		'_struct_keywords.entry_id'
		'_entry.id'

		'_struct_mon_details.entry_id'
		'_entry.id'

		'_symmetry.entry_id'
		'_entry.id'


_item_type.code		code


save__entry.id.

_item_description.description

;              
The value of _entry.id identifies the data block.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entry.id'
		entry
		yes

		'_atom_sites.entry_id'
		atom_sites
		yes

		'_cell.entry_id'
		cell
		yes

		'_cell_measurement.entry_id'
		cell_measurement
		yes

		'_chemical.entry_id'
		chemical
		yes

		'_chemical_formula.entry_id'
		chemical_formula
		yes

		'_computing.entry_id'
		computing
		yes

		'_database.entry_id'
		database
		yes

		'_database_pdb_matrix.entry_id'
		database_pdb_matrix
		yes

		'_diffrn.entry_id'
		diffrn
		yes

		'_diffrn_measurement.entry_id'
		diffrn_measurement
		yes

		'_diffrn_orient_matrix.entry_id'
		diffrn_orient_matrix
		yes

		'_diffrn_radiation.entry_id'
		diffrn_radiation
		yes

		'_diffrn_reflns.entry_id'
		diffrn_reflns
		yes

		'_diffrn_standards.entry_id'
		diffrn_standards
		yes

		'_exptl.entry_id'
		exptl
		yes

		'_geom.entry_id'
		geom
		yes

		'_journal.entry_id'
		journal
		yes

		'_phasing_averaging.entry_id'
		phasing_averaging
		yes

		'_phasing_isomorphous.entry_id'
		phasing_isomorphous
		yes

		'_phasing_MAD.entry_id'
		phasing_MAD
		yes

		'_phasing_MIR.entry_id'
		phasing_MIR
		yes

		'_publ.entry_id'
		publ
		yes

		'_publ_manuscript_incl.entry_id'
		publ_manuscript_incl
		yes

		'_refine.entry_id'
		refine
		yes

		'_reflns.entry_id'
		reflns
		yes

		'_struct.entry_id'
		struct
		yes

		'_struct_keywords.entry_id'
		struct_keywords
		yes

		'_struct_mon_details.entry_id'
		struct_mon_details
		yes

		'_symmetry.entry_id'
		symmetry
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_sites.entry_id'
		'_entry.id'

		'_cell.entry_id'
		'_entry.id'

		'_cell_measurement.entry_id'
		'_entry.id'

		'_chemical.entry_id'
		'_entry.id'

		'_chemical_formula.entry_id'
		'_entry.id'

		'_computing.entry_id'
		'_entry.id'

		'_database.entry_id'
		'_entry.id'

		'_database_pdb_matrix.entry_id'
		'_entry.id'

		'_diffrn.entry_id'
		'_entry.id'

		'_diffrn_measurement.entry_id'
		'_entry.id'

		'_diffrn_orient_matrix.entry_id'
		'_entry.id'

		'_diffrn_radiation.entry_id'
		'_entry.id'

		'_diffrn_reflns.entry_id'
		'_entry.id'

		'_diffrn_standards.entry_id'
		'_entry.id'

		'_exptl.entry_id'
		'_entry.id'

		'_geom.entry_id'
		'_entry.id'

		'_journal.entry_id'
		'_entry.id'

		'_phasing_averaging.entry_id'
		'_entry.id'

		'_phasing_isomorphous.entry_id'
		'_entry.id'

		'_phasing_MAD.entry_id'
		'_entry.id'

		'_phasing_MIR.entry_id'
		'_entry.id'

		'_publ.entry_id'
		'_entry.id'

		'_publ_manuscript_incl.entry_id'
		'_entry.id'

		'_refine.entry_id'
		'_entry.id'

		'_reflns.entry_id'
		'_entry.id'

		'_struct.entry_id'
		'_entry.id'

		'_struct_keywords.entry_id'
		'_entry.id'

		'_struct_mon_details.entry_id'
		'_entry.id'

		'_symmetry.entry_id'
		'_entry.id'


_item_type.code		code


save__entry.id.

_item_description.description

;              
The value of _entry.id identifies the data block.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_entry.id'
		entry
		yes

		'_atom_sites.entry_id'
		atom_sites
		yes

		'_cell.entry_id'
		cell
		yes

		'_cell_measurement.entry_id'
		cell_measurement
		yes

		'_chemical.entry_id'
		chemical
		yes

		'_chemical_formula.entry_id'
		chemical_formula
		yes

		'_computing.entry_id'
		computing
		yes

		'_database.entry_id'
		database
		yes

		'_database_pdb_matrix.entry_id'
		database_pdb_matrix
		yes

		'_diffrn.entry_id'
		diffrn
		yes

		'_diffrn_measurement.entry_id'
		diffrn_measurement
		yes

		'_diffrn_orient_matrix.entry_id'
		diffrn_orient_matrix
		yes

		'_diffrn_radiation.entry_id'
		diffrn_radiation
		yes

		'_diffrn_reflns.entry_id'
		diffrn_reflns
		yes

		'_diffrn_standards.entry_id'
		diffrn_standards
		yes

		'_exptl.entry_id'
		exptl
		yes

		'_geom.entry_id'
		geom
		yes

		'_journal.entry_id'
		journal
		yes

		'_phasing_averaging.entry_id'
		phasing_averaging
		yes

		'_phasing_isomorphous.entry_id'
		phasing_isomorphous
		yes

		'_phasing_MAD.entry_id'
		phasing_MAD
		yes

		'_phasing_MIR.entry_id'
		phasing_MIR
		yes

		'_publ.entry_id'
		publ
		yes

		'_publ_manuscript_incl.entry_id'
		publ_manuscript_incl
		yes

		'_refine.entry_id'
		refine
		yes

		'_reflns.entry_id'
		reflns
		yes

		'_struct.entry_id'
		struct
		yes

		'_struct_keywords.entry_id'
		struct_keywords
		yes

		'_struct_mon_details.entry_id'
		struct_mon_details
		yes

		'_symmetry.entry_id'
		symmetry
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_sites.entry_id'
		'_entry.id'

		'_cell.entry_id'
		'_entry.id'

		'_cell_measurement.entry_id'
		'_entry.id'

		'_chemical.entry_id'
		'_entry.id'

		'_chemical_formula.entry_id'
		'_entry.id'

		'_computing.entry_id'
		'_entry.id'

		'_database.entry_id'
		'_entry.id'

		'_database_pdb_matrix.entry_id'
		'_entry.id'

		'_diffrn.entry_id'
		'_entry.id'

		'_diffrn_measurement.entry_id'
		'_entry.id'

		'_diffrn_orient_matrix.entry_id'
		'_entry.id'

		'_diffrn_radiation.entry_id'
		'_entry.id'

		'_diffrn_reflns.entry_id'
		'_entry.id'

		'_diffrn_standards.entry_id'
		'_entry.id'

		'_exptl.entry_id'
		'_entry.id'

		'_geom.entry_id'
		'_entry.id'

		'_journal.entry_id'
		'_entry.id'

		'_phasing_averaging.entry_id'
		'_entry.id'

		'_phasing_isomorphous.entry_id'
		'_entry.id'

		'_phasing_MAD.entry_id'
		'_entry.id'

		'_phasing_MIR.entry_id'
		'_entry.id'

		'_publ.entry_id'
		'_entry.id'

		'_publ_manuscript_incl.entry_id'
		'_entry.id'

		'_refine.entry_id'
		'_entry.id'

		'_reflns.entry_id'
		'_entry.id'

		'_struct.entry_id'
		'_entry.id'

		'_struct_keywords.entry_id'
		'_entry.id'

		'_struct_mon_details.entry_id'
		'_entry.id'

		'_symmetry.entry_id'
		'_entry.id'


_item_type.code		code


save__exptl.absorpt_coefficient_mu.

_item_description.description

;              
The absorption coefficient mu calculated from atomic content of
               the cell, the density and the radiation wavelength.
;


_item.name		'_exptl.absorpt_coefficient_mu'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_absorpt_coefficient_mu'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'reciprocal_millimetres'


save__exptl.absorpt_correction_T_max.

_item_description.description

;              
The maximum transmission factors for the crystal and radiation.
               These factors are also referred to as the absorption correction
               A or 1/A*.
;


_item.name		'_exptl.absorpt_correction_T_max'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_absorpt_correction_T_max'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		1.0
		1.0

		1.0
		0.0

		0.0
		0.0


_item_type.code		float


save__exptl.absorpt_correction_T_min.

_item_description.description

;              
The minimum transmission factors for the crystal and radiation.
               These factors are also referred to as the absorption correction
               A or 1/A*.
;


_item.name		'_exptl.absorpt_correction_T_min'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_absorpt_correction_T_min'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		1.0
		1.0

		1.0
		0.0

		0.0
		0.0


_item_type.code		float


save__exptl.absorpt_correction_type.

_item_description.description

;              
The absorption correction type and method.
;


_item.name		'_exptl.absorpt_correction_type'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_absorpt_correction_type'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		analytical
		'analytical from crystal shape'

		integration
		'integration from crystal shape'

		empirical
		'empirical from diffraction data'

		refdelf
		'refined from delta-F'

		sphere
		'spherical'

		cylinder
		'cylindrical'

		none
		'no correction applied'



save__exptl.absorpt_process_details.

_item_description.description

;              
Description of the absorption process applied to the data.
;


_item.name		'_exptl.absorpt_process_details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_absorpt_process_details'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'Tompa analytical'


save__exptl.crystals_number.

_item_description.description

;              
The total number of crystals used in the data measurement.
;


_item.name		'_exptl.crystals_number'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_crystals_number'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		1

		1
		1


_item_type.code		int


save__exptl.details.

_item_description.description

;              
Any special information about the experimental work prior to the
               diffraction measurement. See also _exptl.crystal_preparation.
;


_item.name		'_exptl.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_special_details'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__exptl.entry_id.

_item_description.description

;              
This data item is a pointer to _entry.id in the ENTRY category.
;


_item.name		'_exptl.entry_id'

_item.mandatory_code	yes


save__exptl.method.

_item_description.description

;              
The method used in the experiment.
;


_item.name		'_exptl.method'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		char

loop_

	_item_enumeration.value

		'single-crystal x-ray diffraction'

		'single-crystal neutron diffraction'

		'single-cyrstal electron diffraction'

		'fiber x-ray diffraction'

		'fiber neutron diffraction'

		'fiber electron diffraction'

		:

		single-crystal

		joint

		x-ray

		and

		neutron

		diffraction

		;
		:                                 single-crystal joint x-ray and electron
		                                  diffraction
		;

		'solution nmr'

		'solid-state nmr'

		'theoretical model'



save__exptl.method_details.

_item_description.description

;              
A description of special aspects of the experimental method.
;


_item.name		'_exptl.method_details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char

loop_

	_item_examples.case

		'29 structures'

		'minimized average structure'



save__exptl_crystal.colour.

_item_description.description

;              
The colour of the crystal.
;


_item.name		'_exptl_crystal.colour'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_crystal_colour'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char

_item_examples.case	'Dark green'


save__exptl_crystal.density_diffrn.

_item_description.description

;              
Density values calculated from crystal cell and contents. The
               units are megagrams per cubic metre (grams per cubic centimetre).
;


_item.name		'_exptl_crystal.density_diffrn'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_crystal_density_diffrn'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__exptl_crystal.density_meas.

_item_description.description

;              
Density values measured using standard chemical and physical
               methods. The units are megagrams per cubic metre (grams per
               cubic centimetre).
;


_item.name		'_exptl_crystal.density_meas'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_crystal_density_meas'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__exptl_crystal.density_meas_temp.

_item_description.description

;              
Temperature in degrees Kelvin at which
               _exptl_crystal.density_meas was determined.
;


_item.name		'_exptl_crystal.density_meas_temp'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_crystal_density_meas_temp'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'kelvin'


save__exptl_crystal.density_method.

_item_description.description

;              
The method used to measure _exptl_crystal.density_meas.
;


_item.name		'_exptl_crystal.density_method'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_crystal_density_method'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__exptl_crystal.density_percent_sol.

_item_description.description

;              
Density value P calculated from crystal cell and contents,
               expressed as percent solvent.

               P = 1 - (1.23 * N * MMass) / V

               N     = the number of molecules in the unit cell
               MMass = the molecular mass of each molecule (gm/mole)
               V     = the volume of the unit cell (A^3)
               1.23  = the evaluated conversion factor:

                       (0.74 cm^3^/gm^3^) * (10^24^ A^3^/cm^3^)
                       ----------------------------------------
                              (6.02*10^23^) moles/molecule

                       where 0.74 is an assumed value for the partial specific
                       volume of the molecule
;


_item.name		'_exptl_crystal.density_percent_sol'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__exptl_crystal.description.

_item_description.description

;              
A description of the crystal quality and habit. Dimensional data
               is better placed in the _exptl_crystal.face_ data items.
;


_item.name		'_exptl_crystal.description'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_crystal_description'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__exptl_crystal.F_000.

_item_description.description

;              
The effective number of electrons in the crystal unit cell
               contributing to F(000). It may contain dispersion contributions.
;


_item.name		'_exptl_crystal.F_000'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_crystal_F_000'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		1

		1
		1


_item_type.code		int


save__exptl_crystal.id.

_item_description.description

;              
The value of _exptl_crystal.id must uniquely identify a record in
               the EXPTL_CRYSTAL list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_exptl_crystal.id'
		exptl_crystal
		yes

		'_exptl_crystal_grow.crystal_id'
		exptl_crystal_grow
		yes

		'_exptl_crystal_grow_comp.crystal_id'
		exptl_crystal_grow_comp
		yes

		'_diffrn_refln.crystal_id'
		diffrn_refln
		yes

		'_refln.crystal_id'
		refln
		yes


_item_aliases.alias_name	'_exptl_crystal_id'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_diffrn_refln.crystal_id'
		'_exptl_crystal.id'

		'_exptl_crystal_grow.crystal_id'
		'_exptl_crystal.id'

		'_exptl_crystal_grow_comp.crystal_id'
		'_exptl_crystal.id'

		'_refln.crystal_id'
		'_exptl_crystal.id'


_item_type.code		char


save__exptl_crystal.id.

_item_description.description

;              
The value of _exptl_crystal.id must uniquely identify a record in
               the EXPTL_CRYSTAL list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_exptl_crystal.id'
		exptl_crystal
		yes

		'_exptl_crystal_grow.crystal_id'
		exptl_crystal_grow
		yes

		'_exptl_crystal_grow_comp.crystal_id'
		exptl_crystal_grow_comp
		yes

		'_diffrn_refln.crystal_id'
		diffrn_refln
		yes

		'_refln.crystal_id'
		refln
		yes


_item_aliases.alias_name	'_exptl_crystal_id'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_diffrn_refln.crystal_id'
		'_exptl_crystal.id'

		'_exptl_crystal_grow.crystal_id'
		'_exptl_crystal.id'

		'_exptl_crystal_grow_comp.crystal_id'
		'_exptl_crystal.id'

		'_refln.crystal_id'
		'_exptl_crystal.id'


_item_type.code		char


save__exptl_crystal.preparation.

_item_description.description

;              
Details of crystal growth and preparation of the crystal (e.g.
               mounting) prior to the diffraction measurements.
;


_item.name		'_exptl_crystal.preparation'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_crystal_preparation'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'mounted in an argon-filled quartz capillary'


save__exptl_crystal.size_max.

_item_description.description

;              
The maximum dimension of the crystal.  This item may appear in a
               list with _exptl_crystal.id if multiple crystals used in the
               experiment.
;


_item.name		'_exptl_crystal.size_max'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_crystal_size_max'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'millimetres'


save__exptl_crystal.size_mid.

_item_description.description

;              
The medial dimension of the crystal.  This item may appear in a
               list with _exptl_crystal.id if multiple crystals used in the
               experiment.
;


_item.name		'_exptl_crystal.size_mid'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_crystal_size_mid'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'millimetres'


save__exptl_crystal.size_min.

_item_description.description

;              
The minimum dimension of the crystal.  This item may appear in a
               list with _exptl_crystal.id if multiple crystals used in the
               experiment.
;


_item.name		'_exptl_crystal.size_min'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_crystal_size_min'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'millimetres'


save__exptl_crystal.size_rad.

_item_description.description

;              
The radius of the crystal, If the crystal is a sphere or a
               cylinder.  This item may appear in a list with _exptl_crystal.id
               if multiple crystals used in the experiment.
;


_item.name		'_exptl_crystal.size_rad'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_crystal_size_rad'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'millimetres'


save__exptl_crystal_face.diffr_chi.

_item_description.description

;              
The chi diffractometer setting angle in degrees for a specific
               crystal face associated with _exptl_crystal_face.perp_dist.
;


_item.name		'_exptl_crystal_face.diffr_chi'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_crystal_face_diffr_chi'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		float

_item_units.code	'degrees'


save__exptl_crystal_face.diffr_kappa.

_item_description.description

;              
The kappa diffractometer setting angle in degrees for a specific
               crystal face associated with _exptl_crystal_face.perp_dist.
;


_item.name		'_exptl_crystal_face.diffr_kappa'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_crystal_face_diffr_kappa'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		float

_item_units.code	'degrees'


save__exptl_crystal_face.diffr_phi.

_item_description.description

;              
The phi diffractometer setting angle in degrees for a specific
               crystal face associated with _exptl_crystal_face.perp_dist.
;


_item.name		'_exptl_crystal_face.diffr_phi'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_crystal_face_diffr_phi'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		float

_item_units.code	'degrees'


save__exptl_crystal_face.diffr_psi.

_item_description.description

;              
The psi diffractometer setting angle in degrees for a specific
               crystal face associated with _exptl_crystal_face.perp_dist.
;


_item.name		'_exptl_crystal_face.diffr_psi'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_crystal_face_diffr_psi'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		float

_item_units.code	'degrees'


save__exptl_crystal_face.index_h.

_item_description.description

;              
Miller index h of the crystal face associated with the value
               _exptl_crystal_face.perp_dist.
;


_item.name		'_exptl_crystal_face.index_h'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_sub_category.id	'miller_index'

_item_aliases.alias_name	'_exptl_crystal_face_index_h'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_exptl_crystal_face.index_k'

		'_exptl_crystal_face.index_l'


_item_type.code		int


save__exptl_crystal_face.index_k.

_item_description.description

;              
Miller index k of the crystal face associated with the value
               _exptl_crystal_face.perp_dist.
;


_item.name		'_exptl_crystal_face.index_k'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_sub_category.id	'miller_index'

_item_aliases.alias_name	'_exptl_crystal_face_index_k'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_exptl_crystal_face.index_h'

		'_exptl_crystal_face.index_l'


_item_type.code		int


save__exptl_crystal_face.index_l.

_item_description.description

;              
Miller index l of the crystal face associated with the value
               _exptl_crystal_face.perp_dist.
;


_item.name		'_exptl_crystal_face.index_l'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_sub_category.id	'miller_index'

_item_aliases.alias_name	'_exptl_crystal_face_index_l'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_exptl_crystal_face.index_h'

		'_exptl_crystal_face.index_k'


_item_type.code		int


save__exptl_crystal_face.perp_dist.

_item_description.description

;              
The perpendicular distance of the face to centre of rotation of
               the crystal.
;


_item.name		'_exptl_crystal_face.perp_dist'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_exptl_crystal_face_perp_dist'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'millimetres'


save__exptl_crystal_grow.apparatus.

_item_description.description

;              
The physical apparatus in which the crystal was grown.
;


_item.name		'_exptl_crystal_grow.apparatus'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'Linbro plate'

		'sandwich box'

		'ACA plates'



save__exptl_crystal_grow.atmosphere.

_item_description.description

;              
The nature of the gas or gas mixture in which the crystal was
               grown.
;


_item.name		'_exptl_crystal_grow.atmosphere'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'room air'

		'nitrogen'

		'argon'



save__exptl_crystal_grow.crystal_id.

_item_description.description

;              
This data item is a pointer to _exptl_crystal.id in the
               EXPTL_CRYSTAL category.
;


_item.name		'_exptl_crystal_grow.crystal_id'

_item.mandatory_code	yes


save__exptl_crystal_grow.details.

_item_description.description

;              
A description of special aspects of the crystal growth.
;


_item.name		'_exptl_crystal_grow.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		;                                 
		Solution 2 was prepared as a well solution and
		                                  mixed.  A droplet containing 2 \ml of solution
		                                  1 was delivered onto a cover slip; 2 \ml of
		                                  solution 2 was added to the droplet without
		                                  mixing.
		;

		;                                 
		Crystal plates were originally stored at room
		                                  temperature for 1 week but no nucleation
		                                  occurred.  They were then transferred to 4
		                                  degrees C, at which temperature well formed
		                                  single crystals grew in 2 days.
		;

		;                                 
		The dependence on pH for successful crystal
		                                  growth is very sharp.  At pH 7.4 only showers
		                                  of tiny crystals grew, at pH 7.5 well formed
		                                  single crystals grew, at pH 7.6 no
		                                  crystallization occurred at all.
		;



save__exptl_crystal_grow.method.

_item_description.description

;              
The method used to grow the crystals.
;


_item.name		'_exptl_crystal_grow.method'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'batch precipitation'

		'batch dialysis'

		'hanging drop vapor diffusion'

		'sitting drop vapor diffusion'



save__exptl_crystal_grow.method_ref.

_item_description.description

;              
A literature reference that describes the method used to grow
               the crystals.
;


_item.name		'_exptl_crystal_grow.method_ref'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'McPherson et al., 1988'



save__exptl_crystal_grow.pH.

_item_description.description

;              
The pH at which the crystal was grown.  If more than one pH was
               employed during the crystallization process, the final pH should
               be noted here and the protocol involving multiple pH values
               should be described in _exptl_crystal_grow.details.
;


_item.name		'_exptl_crystal_grow.pH'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

loop_

	_item_examples.case

		7.4

		7.6

		4.3



save__exptl_crystal_grow.pressure.

_item_description.description

;              
The ambient pressure in kilopascals at which the crystal was
               grown.
;


_item.name		'_exptl_crystal_grow.pressure'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_exptl_crystal_grow.pressure_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'kilopascals'


save__exptl_crystal_grow.pressure_esd.

_item_description.description

;              
The estimated standard deviation of _exptl_crystal_grow.pressure.
;


_item.name		'_exptl_crystal_grow.pressure_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_related.related_name	'_exptl_crystal_grow.pressure'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'kilopascals'


save__exptl_crystal_grow.seeding.

_item_description.description

;              
A description of the protocol used for seeding the crystal
               growth.
;


_item.name		'_exptl_crystal_grow.seeding'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'macroseeding'

		;                                 
		Microcrystals were introduced from a previous
		                                  crystal growth experiment by transfer with a
		                                  human hair.
		;



save__exptl_crystal_grow.seeding_ref.

_item_description.description

;              
A literature reference that describes the protocol used to seed
               the crystal.
;


_item.name		'_exptl_crystal_grow.seeding_ref'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case	'Stura et al., 19xx'


save__exptl_crystal_grow.temp.

_item_description.description

;              
The temperature in degrees Kelvin at which the crystal was grown.
               If more than one temperature was employed during the
               crystallization process, the final temperature should be noted
               here and the protocol  involving multiple temperatures should be
               described in _exptl_crystal_grow.details.
;


_item.name		'_exptl_crystal_grow.temp'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_exptl_crystal_grow.temp_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'kelvin'


save__exptl_crystal_grow.temp_esd.

_item_description.description

;              
The estimated standard deviation of _exptl_crystal_grow.temp.
;


_item.name		'_exptl_crystal_grow.temp_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_related.related_name	'_exptl_crystal_grow.temp'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'kelvin'


save__exptl_crystal_grow.time.

_item_description.description

;              
The approximate time that the crystal took to grow to the size
               used for data collection.
;


_item.name		'_exptl_crystal_grow.time'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'overnight'

		'2-4 days'

		'6 months'



save__exptl_crystal_grow_comp.conc.

_item_description.description

;              
The concentration of the solution component.
;


_item.name		'_exptl_crystal_grow_comp.conc'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char

loop_

	_item_examples.case

		'200 \ml'

		'0.1 ml'



save__exptl_crystal_grow_comp.crystal_id.

_item_description.description

;              
This data item is a pointer to _exptl_crystal.id in the
               EXPTL_CRYSTAL category.
;


_item.name		'_exptl_crystal_grow_comp.crystal_id'

_item.mandatory_code	yes


save__exptl_crystal_grow_comp.details.

_item_description.description

;              
A description of any special aspects of the solution component.
               When the solution component is the one that contains the
               macromolecule, this could be the specification of the buffer in
               which the macromolecule was stored.  When the solution component
               is a buffer component, this could be the methods (or formula)
               used to achieve a desired pH.
;


_item.name		'_exptl_crystal_grow_comp.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'in 3 mM NaAzide'

		;                                 
		The protein solution was in a buffer
		                                  containing 25 mM NaCl, 100 mM NaMES/MES
		                                  buffer, pH 7.5, 3 mM NaAzide
		;

		;                                 
		in 3 mM NaAzide.  Buffer components were mixed
		                                  to produce a pH of 4.7 according to a ratio
		                                  calculated from the pKa.  The actual pH of
		                                  solution 2 was not measured.
		;



save__exptl_crystal_grow_comp.id.

_item_description.description

;              
The value of _exptl_crystal_grow_comp.id must uniquely identify
               each item in the EXPTL_CRYSTAL_GROW_COMP list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


_item.name		'_exptl_crystal_grow_comp.id'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		char

loop_

	_item_examples.case

		'1'

		'A'

		'protein in buffer'



save__exptl_crystal_grow_comp.name.

_item_description.description

;              
A common name for the component of the solution.
;


_item.name		'_exptl_crystal_grow_comp.name'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'protein in buffer'

		'acetic acid'



save__exptl_crystal_grow_comp.sol_id.

_item_description.description

;              
An identifier for the solution to which the given solution
               component belongs.
;


_item.name		'_exptl_crystal_grow_comp.sol_id'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char

loop_

	_item_examples.case

		'1'

		'well solution'

		'solution A'



save__exptl_crystal_grow_comp.volume.

_item_description.description

;              
The volume of the solution component.
;


_item.name		'_exptl_crystal_grow_comp.volume'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		char

loop_

	_item_examples.case

		'200 \ml'

		'0.1 ml'



save__geom.details.

_item_description.description

;              
The description of geometrical information not covered by the
               existing GEOM data names, such as least-squares planes.
;


_item.name		'_geom.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_geom_special_details'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__geom.entry_id.

_item_description.description

;              
This data item is a pointer to _entry.id in the ENTRY category.
;


_item.name		'_geom.entry_id'

_item.mandatory_code	yes


save__geom_angle.atom_site_id_1.

_item_description.description

;              
The identifier of the first of the three atom sites that define
               the angle specified by _geom_angle.value.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;


_item.name		'_geom_angle.atom_site_id_1'

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_angle_atom_site_label_1'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_geom_angle.atom_site_id_2'

		'_geom_angle.atom_site_id_3'



save__geom_angle.atom_site_id_2.

_item_description.description

;              
The identifier of the second of the three atom sites that define
               the angle specified by _geom_angle.value.  The second atom is
               taken to be the apex of the angle.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;


_item.name		'_geom_angle.atom_site_id_2'

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_angle_atom_site_label_2'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_geom_angle.atom_site_id_1'

		'_geom_angle.atom_site_id_3'



save__geom_angle.atom_site_id_3.

_item_description.description

;              
The identifier of the third of the three atom sites that define
               the angle specified by _geom_angle.value.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;


_item.name		'_geom_angle.atom_site_id_3'

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_angle_atom_site_label_3'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_geom_angle.atom_site_id_1'

		'_geom_angle.atom_site_id_2'



save__geom_angle.atom_site_label_alt_id_1.

_item_description.description

;              
An optional identifier of the first of the three atom sites that
               define the angle specified by _geom_angle.value.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;


_item.name		'_geom_angle.atom_site_label_alt_id_1'

_item.mandatory_code	no


save__geom_angle.atom_site_label_alt_id_2.

_item_description.description

;              
An optional identifier of the second of the three atom sites
               that define the angle specified by _geom_angle.value.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;


_item.name		'_geom_angle.atom_site_label_alt_id_2'

_item.mandatory_code	no


save__geom_angle.atom_site_label_alt_id_3.

_item_description.description

;              
An optional identifier of the third of the three atom sites that
               define the angle specified by _geom_angle.value.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;


_item.name		'_geom_angle.atom_site_label_alt_id_3'

_item.mandatory_code	no


save__geom_angle.atom_site_label_atom_id_1.

_item_description.description

;              
An optional identifier of the first of the three atom sites that
               define the angle specified by _geom_angle.value.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;


_item.name		'_geom_angle.atom_site_label_atom_id_1'

_item.mandatory_code	no


save__geom_angle.atom_site_label_atom_id_2.

_item_description.description

;              
An optional identifier of the second of the three atom sites
               that define the angle specified by _geom_angle.value.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;


_item.name		'_geom_angle.atom_site_label_atom_id_2'

_item.mandatory_code	no


save__geom_angle.atom_site_label_atom_id_3.

_item_description.description

;              
An optional identifier of the third of the three atom sites that
               define the angle specified by _geom_angle.value.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;


_item.name		'_geom_angle.atom_site_label_atom_id_3'

_item.mandatory_code	no


save__geom_angle.atom_site_label_comp_id_1.

_item_description.description

;              
An optional identifier of the first of the three atom sites that
               define the angle specified by _geom_angle.value.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;


_item.name		'_geom_angle.atom_site_label_comp_id_1'

_item.mandatory_code	no


save__geom_angle.atom_site_label_comp_id_2.

_item_description.description

;              
An optional identifier of the second of the three atom sites
               that define the angle specified by _geom_angle.value.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;


_item.name		'_geom_angle.atom_site_label_comp_id_2'

_item.mandatory_code	no


save__geom_angle.atom_site_label_comp_id_3.

_item_description.description

;              
An optional identifier of the third of the three atom sites that
               define the angle specified by _geom_angle.value.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;


_item.name		'_geom_angle.atom_site_label_comp_id_3'

_item.mandatory_code	no


save__geom_angle.atom_site_label_seq_id_1.

_item_description.description

;              
An optional identifier of the first of the three atom sites that
               define the angle specified by _geom_angle.value.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;


_item.name		'_geom_angle.atom_site_label_seq_id_1'

_item.mandatory_code	no


save__geom_angle.atom_site_label_seq_id_2.

_item_description.description

;              
An optional identifier of the second of the three atom sites
               that define the angle specified by _geom_angle.value.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;


_item.name		'_geom_angle.atom_site_label_seq_id_2'

_item.mandatory_code	no


save__geom_angle.atom_site_label_seq_id_3.

_item_description.description

;              
An optional identifier of the third of the three atom sites that
               define the angle specified by _geom_angle.value.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;


_item.name		'_geom_angle.atom_site_label_seq_id_3'

_item.mandatory_code	no


save__geom_angle.publ_flag.

_item_description.description

;              
This code signals if the angle is referred to in a publication or
               should be placed in a table of significant angles.
;


_item.name		'_geom_angle.publ_flag'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_geom_angle_publ_flag'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		no
		'do not include angle in special list'

		n
		'abbreviation for "no"'

		yes
		'do include angle in special list'

		y
		'abbreviation for "yes"'



save__geom_angle.site_symmetry_1.

_item_description.description

;              
The symmetry code of the first of the three atom sites that
               define the angle specified by _geom_angle.
;


_item.name		'_geom_angle.site_symmetry_1'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_angle_site_symmetry_1'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	1_555

_item_type.code		symop

loop_

	_item_examples.case
	_item_examples.detail

		.
		'no symmetry or translation to site'

		4
		'4th symmetry operation applied'

		7_645
		'7th symm. posn.; +a on x; -b on y'



save__geom_angle.site_symmetry_2.

_item_description.description

;              
The symmetry code of the second of the three atom sites that
               define the angle specified by _geom_angle.
;


_item.name		'_geom_angle.site_symmetry_2'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_angle_site_symmetry_2'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	1_555

_item_type.code		symop

loop_

	_item_examples.case
	_item_examples.detail

		.
		'no symmetry or translation to site'

		4
		'4th symmetry operation applied'

		7_645
		'7th symm. posn.; +a on x; -b on y'



save__geom_angle.site_symmetry_3.

_item_description.description

;              
The symmetry code of the third of the three atom sites that
               define the angle specified by _geom_angle.
;


_item.name		'_geom_angle.site_symmetry_3'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_angle_site_symmetry_3'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	1_555

_item_type.code		symop

loop_

	_item_examples.case
	_item_examples.detail

		.
		'no symmetry or translation to site'

		4
		'4th symmetry operation applied'

		7_645
		'7th symm. posn.; +a on x; -b on y'



save__geom_angle.value.

_item_description.description

;              
Angle in degrees bounded by the _geom_angle.atom_site_id_1,
               _geom_angle.atom_site_id_2 and  _geom_angle.atom_site_id_3.
;


_item.name		'_geom_angle.value'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_geom_angle'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_related.related_name	'_geom_angle.value_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'degrees'


save__geom_angle.value_esd.

_item_description.description

;              
The estimated standard deviation of _geom_angle.value.
;


_item.name		'_geom_angle.value_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_related.related_name	'_geom_angle.value'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'degrees'


save__geom_bond.atom_site_id_1.

_item_description.description

;              
The identifier of the first of the two atom sites that define the
               bond specified by _geom_bond.dist.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;


_item.name		'_geom_bond.atom_site_id_1'

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_bond_atom_site_label_1'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_dependent.dependent_name	'_geom_bond.atom_site_id_2'


save__geom_bond.atom_site_id_2.

_item_description.description

;              
The identifier of the second of the two atom sites that define
               the bond specified by _geom_bond.dist.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;


_item.name		'_geom_bond.atom_site_id_2'

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_bond_atom_site_label_2'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_dependent.dependent_name	'_geom_bond.atom_site_id_1'


save__geom_bond.atom_site_label_alt_id_1.

_item_description.description

;              
An optional identifier of the first of the two atom sites that
               define the bond specified by _geom_bond.dist.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;


_item.name		'_geom_bond.atom_site_label_alt_id_1'

_item.mandatory_code	no


save__geom_bond.atom_site_label_alt_id_2.

_item_description.description

;              
An optional identifier of the second of the two atom sites that
               define the bond specified by _geom_bond.dist.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;


_item.name		'_geom_bond.atom_site_label_alt_id_2'

_item.mandatory_code	no


save__geom_bond.atom_site_label_atom_id_1.

_item_description.description

;              
An optional identifier of the first of the two atom sites that
               define the bond specified by _geom_bond.dist.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;


_item.name		'_geom_bond.atom_site_label_atom_id_1'

_item.mandatory_code	no


save__geom_bond.atom_site_label_atom_id_2.

_item_description.description

;              
An optional identifier of the second of the two atom sites that
               define the bond specified by _geom_bond.dist.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;


_item.name		'_geom_bond.atom_site_label_atom_id_2'

_item.mandatory_code	no


save__geom_bond.atom_site_label_comp_id_1.

_item_description.description

;              
An optional identifier of the first of the two atom sites that
               define the bond specified by _geom_bond.dist.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;


_item.name		'_geom_bond.atom_site_label_comp_id_1'

_item.mandatory_code	no


save__geom_bond.atom_site_label_comp_id_2.

_item_description.description

;              
An optional identifier of the second of the two atom sites that
               define the bond specified by _geom_bond.dist.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;


_item.name		'_geom_bond.atom_site_label_comp_id_2'

_item.mandatory_code	no


save__geom_bond.atom_site_label_seq_id_1.

_item_description.description

;              
An optional identifier of the first of the two atom sites that
               define the bond specified by _geom_bond.dist.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;


_item.name		'_geom_bond.atom_site_label_seq_id_1'

_item.mandatory_code	no


save__geom_bond.atom_site_label_seq_id_2.

_item_description.description

;              
An optional identifier of the second of the two atom sites that
               define the bond specified by _geom_bond.dist.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;


_item.name		'_geom_bond.atom_site_label_seq_id_2'

_item.mandatory_code	no


save__geom_bond.dist.

_item_description.description

;              
The intramolecular bond distance.
;


_item.name		'_geom_bond.dist'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_geom_bond_distance'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_geom_bond.dist_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms'


save__geom_bond.dist_esd.

_item_description.description

;              
The estimated standard deviation of _geom_bond.distance.
;


_item.name		'_geom_bond.dist_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_related.related_name	'_geom_bond.dist'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms'


save__geom_bond.publ_flag.

_item_description.description

;              
Signals if the bond distance is referred to in a publication
               or should be placed in a list of special bond distances.
;


_item.name		'_geom_bond.publ_flag'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_geom_bond_publ_flag'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		no
		'do not include bond in special list'

		n
		'abbreviation for "no"'

		yes
		'do include bond in special list'

		y
		'abbreviation for "yes"'



save__geom_bond.site_symmetry_1.

_item_description.description

;              
The symmetry code of the first of the two atom sites that
               define the bond specified by _geom_bond.dist.
;


_item.name		'_geom_bond.site_symmetry_1'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_bond_site_symmetry_1'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	1_555

_item_type.code		symop

loop_

	_item_examples.case
	_item_examples.detail

		.
		'no symmetry or translation to site'

		4
		'4th symmetry operation applied'

		7_645
		'7th symm. posn.; +a on x; -b on y'



save__geom_bond.site_symmetry_2.

_item_description.description

;              
The symmetry code of the second of the two atom sites that
               define the bond specified by _geom_bond.dist.
;


_item.name		'_geom_bond.site_symmetry_2'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_bond_site_symmetry_2'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	1_555

_item_type.code		symop

loop_

	_item_examples.case
	_item_examples.detail

		.
		'no symmetry or translation to site'

		4
		'4th symmetry operation applied'

		7_645
		'7th symm. posn.; +a on x; -b on y'



save__geom_contact.atom_site_id_1.

_item_description.description

;              
The identifier of the first of the two atom sites that define the
               contact specified by _geom_contact.dist.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;


_item.name		'_geom_contact.atom_site_id_1'

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_contact_atom_site_label_1'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_dependent.dependent_name	'_geom_contact.atom_site_id_2'


save__geom_contact.atom_site_id_2.

_item_description.description

;              
The identifier of the second of the two atom sites that define
               the contact specified by _geom_contact.dist.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;


_item.name		'_geom_contact.atom_site_id_2'

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_contact_atom_site_label_2'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_dependent.dependent_name	'_geom_contact.atom_site_id_1'


save__geom_contact.atom_site_label_alt_id_1.

_item_description.description

;              
An optional identifier of the first of the two atom sites that
               define the contact specified by _geom_contact.dist.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;


_item.name		'_geom_contact.atom_site_label_alt_id_1'

_item.mandatory_code	no


save__geom_contact.atom_site_label_alt_id_2.

_item_description.description

;              
An optional identifier of the second of the two atom sites that
               define the contact specified by _geom_contact.dist.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;


_item.name		'_geom_contact.atom_site_label_alt_id_2'

_item.mandatory_code	no


save__geom_contact.atom_site_label_atom_id_1.

_item_description.description

;              
An optional identifier of the first of the two atom sites that
               define the contact specified by _geom_contact.dist.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;


_item.name		'_geom_contact.atom_site_label_atom_id_1'

_item.mandatory_code	no


save__geom_contact.atom_site_label_atom_id_2.

_item_description.description

;              
An optional identifier of the second of the two atom sites that
               define the contact specified by _geom_contact.dist.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;


_item.name		'_geom_contact.atom_site_label_atom_id_2'

_item.mandatory_code	no


save__geom_contact.atom_site_label_comp_id_1.

_item_description.description

;              
An optional identifier of the first of the two atom sites that
               define the contact specified by _geom_contact.dist.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;


_item.name		'_geom_contact.atom_site_label_comp_id_1'

_item.mandatory_code	no


save__geom_contact.atom_site_label_comp_id_2.

_item_description.description

;              
An optional identifier of the second of the two atom sites that
               define the contact specified by _geom_contact.dist.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;


_item.name		'_geom_contact.atom_site_label_comp_id_2'

_item.mandatory_code	no


save__geom_contact.atom_site_label_seq_id_1.

_item_description.description

;              
An optional identifier of the first of the two atom sites that
               define the contact specified by _geom_contact.dist.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;


_item.name		'_geom_contact.atom_site_label_seq_id_1'

_item.mandatory_code	no


save__geom_contact.atom_site_label_seq_id_2.

_item_description.description

;              
An optional identifier of the second of the two atom sites that
               define the contact specified by _geom_contact.dist.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;


_item.name		'_geom_contact.atom_site_label_seq_id_2'

_item.mandatory_code	no


save__geom_contact.dist.

_item_description.description

;              
The interatomic contact distance.
;


_item.name		'_geom_contact.dist'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_geom_contact_distance'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_geom_contact.dist_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms'


save__geom_contact.dist_esd.

_item_description.description

;              
The estimated standard deviation of _geom_contact.dist.
;


_item.name		'_geom_contact.dist_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_related.related_name	'_geom_contact.dist'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms'


save__geom_contact.publ_flag.

_item_description.description

;              
Signals if the contact distance is referred to in a publication
               or should be placed in a list of special contact distances.
;


_item.name		'_geom_contact.publ_flag'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_geom_contact_publ_flag'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		no
		'do not include distance in special list'

		n
		'abbreviation for "no"'

		yes
		'do include distance in special list'

		y
		'abbreviation for "yes"'



save__geom_contact.site_symmetry_1.

_item_description.description

;              
The symmetry code of the first of the two atom sites that
               define the contact specified by _geom_contact.dist.
;


_item.name		'_geom_contact.site_symmetry_1'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_contact_site_symmetry_1'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	1_555

_item_type.code		symop

loop_

	_item_examples.case
	_item_examples.detail

		.
		'no symmetry or translation to site'

		4
		'4th symmetry operation applied'

		7_645
		'7th symm. posn.; +a on x; -b on y'



save__geom_contact.site_symmetry_2.

_item_description.description

;              
The symmetry code of the second of the two atom sites that
               define the contact specified by _geom_contact.dist.
;


_item.name		'_geom_contact.site_symmetry_2'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_contact_site_symmetry_2'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	1_555

_item_type.code		symop

loop_

	_item_examples.case
	_item_examples.detail

		.
		'no symmetry or translation to site'

		4
		'4th symmetry operation applied'

		7_645
		'7th symm. posn.; +a on x; -b on y'



save__geom_torsion.atom_site_id_1.

_item_description.description

;              
The identifier of the first of the four atom sites that define
               the torsion angle specified by _geom_torsion.value.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;


_item.name		'_geom_torsion.atom_site_id_1'

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_torsion_atom_site_label_1'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_geom_torsion.atom_site_id_2'

		'_geom_torsion.atom_site_id_3'

		'_geom_torsion.atom_site_id_4'



save__geom_torsion.atom_site_id_2.

_item_description.description

;              
The identifier of the second of the four atom sites that define
               the torsion angle specified by _geom_torsion.value.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;


_item.name		'_geom_torsion.atom_site_id_2'

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_torsion_atom_site_label_2'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_geom_torsion.atom_site_id_1'

		'_geom_torsion.atom_site_id_3'

		'_geom_torsion.atom_site_id_4'



save__geom_torsion.atom_site_id_3.

_item_description.description

;              
The identifier of the third of the four atom sites that define
               the torsion angle specified by _geom_torsion.value.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;


_item.name		'_geom_torsion.atom_site_id_3'

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_torsion_atom_site_label_3'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_geom_torsion.atom_site_id_1'

		'_geom_torsion.atom_site_id_2'

		'_geom_torsion.atom_site_id_4'



save__geom_torsion.atom_site_id_4.

_item_description.description

;              
The identifier of the fourth of the four atom sites that define
               the torsion angle specified by _geom_torsion.value.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;


_item.name		'_geom_torsion.atom_site_id_4'

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_torsion_atom_site_label_4'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_geom_torsion.atom_site_id_1'

		'_geom_torsion.atom_site_id_2'

		'_geom_torsion.atom_site_id_3'



save__geom_torsion.atom_site_label_alt_id_1.

_item_description.description

;              
An optional identifier of the first of the four atom sites that
               define the torsion angle specified by _geom_torsion.value.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;


_item.name		'_geom_torsion.atom_site_label_alt_id_1'

_item.mandatory_code	no


save__geom_torsion.atom_site_label_alt_id_2.

_item_description.description

;              
An optional identifier of the second of the four atom sites that
               define the torsion angle specified by _geom_torsion.value.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;


_item.name		'_geom_torsion.atom_site_label_alt_id_2'

_item.mandatory_code	no


save__geom_torsion.atom_site_label_alt_id_3.

_item_description.description

;              
An optional identifier of the third of the four atom sites that
               define the torsion angle specified by _geom_torsion.value.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;


_item.name		'_geom_torsion.atom_site_label_alt_id_3'

_item.mandatory_code	no


save__geom_torsion.atom_site_label_alt_id_4.

_item_description.description

;              
An optional identifier of the fourth of the four atom sites that
               define the torsion angle specified by _geom_torsion.value.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;


_item.name		'_geom_torsion.atom_site_label_alt_id_4'

_item.mandatory_code	no


save__geom_torsion.atom_site_label_atom_id_1.

_item_description.description

;              
An optional identifier of the first of the four atom sites that
               define the torsion angle specified by _geom_torsion.value.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;


_item.name		'_geom_torsion.atom_site_label_atom_id_1'

_item.mandatory_code	no


save__geom_torsion.atom_site_label_atom_id_2.

_item_description.description

;              
An optional identifier of the second of the four atom sites that
               define the torsion angle specified by _geom_torsion.value.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;


_item.name		'_geom_torsion.atom_site_label_atom_id_2'

_item.mandatory_code	no


save__geom_torsion.atom_site_label_atom_id_3.

_item_description.description

;              
An optional identifier of the third of the four atom sites that
               define the torsion angle specified by _geom_torsion.value.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;


_item.name		'_geom_torsion.atom_site_label_atom_id_3'

_item.mandatory_code	no


save__geom_torsion.atom_site_label_atom_id_4.

_item_description.description

;              
An optional identifier of the fourth of the four atom sites that
               define the torsion angle specified by _geom_torsion.value.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;


_item.name		'_geom_torsion.atom_site_label_atom_id_4'

_item.mandatory_code	no


save__geom_torsion.atom_site_label_comp_id_1.

_item_description.description

;              
An optional identifier of the first of the four atom sites that
               define the torsion angle specified by _geom_torsion.value.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;


_item.name		'_geom_torsion.atom_site_label_comp_id_1'

_item.mandatory_code	no


save__geom_torsion.atom_site_label_comp_id_2.

_item_description.description

;              
An optional identifier of the second of the four atom sites that
               define the torsion angle specified by _geom_torsion.value.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;


_item.name		'_geom_torsion.atom_site_label_comp_id_2'

_item.mandatory_code	no


save__geom_torsion.atom_site_label_comp_id_3.

_item_description.description

;              
An optional identifier of the third of the four atom sites that
               define the torsion angle specified by _geom_torsion.value.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;


_item.name		'_geom_torsion.atom_site_label_comp_id_3'

_item.mandatory_code	no


save__geom_torsion.atom_site_label_comp_id_4.

_item_description.description

;              
An optional identifier of the fourth of the four atom sites that
               define the torsion angle specified by _geom_torsion.value.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;


_item.name		'_geom_torsion.atom_site_label_comp_id_4'

_item.mandatory_code	no


save__geom_torsion.atom_site_label_seq_id_1.

_item_description.description

;              
An optional identifier of the first of the four atom sites that
               define the torsion angle specified by _geom_torsion.value.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;


_item.name		'_geom_torsion.atom_site_label_seq_id_1'

_item.mandatory_code	no


save__geom_torsion.atom_site_label_seq_id_2.

_item_description.description

;              
An optional identifier of the second of the four atom sites that
               define the torsion angle specified by _geom_torsion.value.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;


_item.name		'_geom_torsion.atom_site_label_seq_id_2'

_item.mandatory_code	no


save__geom_torsion.atom_site_label_seq_id_3.

_item_description.description

;              
An optional identifier of the third of the four atom sites that
               define the torsion angle specified by _geom_torsion.value.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;


_item.name		'_geom_torsion.atom_site_label_seq_id_3'

_item.mandatory_code	no


save__geom_torsion.atom_site_label_seq_id_4.

_item_description.description

;              
An optional identifier of the fourth of the four atom sites that
               define the torsion angle specified by _geom_torsion.value.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;


_item.name		'_geom_torsion.atom_site_label_seq_id_4'

_item.mandatory_code	no


save__geom_torsion.publ_flag.

_item_description.description

;              
This code signals if the angle is referred to in a publication or
               should be placed in a table of significant angles.
;


_item.name		'_geom_torsion.publ_flag'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_geom_torsion_publ_flag'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		no
		'do not include angle in special list'

		n
		'abbreviation for "no"'

		yes
		'do include angle in special list'

		y
		'abbreviation for "yes"'



save__geom_torsion.site_symmetry_1.

_item_description.description

;              
The symmetry code of the first of the four atom sites that
               define the torsion angle specified by _geom_torsion.
;


_item.name		'_geom_torsion.site_symmetry_1'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_torsion_site_symmetry_1'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	1_555

_item_type.code		symop

loop_

	_item_examples.case
	_item_examples.detail

		.
		'no symmetry or translation to site'

		4
		'4th symmetry operation applied'

		7_645
		'7th symm. posn.; +a on x; -b on y'



save__geom_torsion.site_symmetry_2.

_item_description.description

;              
The symmetry code of the second of the four atom sites that
               define the torsion angle specified by _geom_torsion.
;


_item.name		'_geom_torsion.site_symmetry_2'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_torsion_site_symmetry_2'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	1_555

_item_type.code		symop

loop_

	_item_examples.case
	_item_examples.detail

		.
		'no symmetry or translation to site'

		4
		'4th symmetry operation applied'

		7_645
		'7th symm. posn.; +a on x; -b on y'



save__geom_torsion.site_symmetry_3.

_item_description.description

;              
The symmetry code of the third of the four atom sites that
               define the torsion specified by _geom_torsion.
;


_item.name		'_geom_torsion.site_symmetry_3'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_torsion_site_symmetry_3'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	1_555

_item_type.code		symop

loop_

	_item_examples.case
	_item_examples.detail

		.
		'no symmetry or translation to site'

		4
		'4th symmetry operation applied'

		7_645
		'7th symm. posn.; +a on x; -b on y'



save__geom_torsion.site_symmetry_4.

_item_description.description

;              
The symmetry code of the fourth of the four atom sites that
               define the torsion angle specified by _geom_torsion.
;


_item.name		'_geom_torsion.site_symmetry_4'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_aliases.alias_name	'_geom_torsion_site_symmetry_4'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	1_555

_item_type.code		symop

loop_

	_item_examples.case
	_item_examples.detail

		.
		'no symmetry or translation to site'

		4
		'4th symmetry operation applied'

		7_645
		'7th symm. posn.; +a on x; -b on y'



save__geom_torsion.value.

_item_description.description

;              
The value of the torsion angle in degrees.
;


_item.name		'_geom_torsion.value'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_geom_torsion'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_related.related_name	'_geom_torsion.value_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'degrees'


save__geom_torsion.value_esd.

_item_description.description

;              
The estimated standard deviation of _geom_torsion.value.
;


_item.name		'_geom_torsion.value_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_related.related_name	'_geom_torsion.value'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'degrees'


save__journal.coden_ASTM.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.coden_ASTM'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_coden_ASTM'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__journal.coden_Cambridge.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.coden_Cambridge'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_coden_Cambridge'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__journal.coeditor_address.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.coeditor_address'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_coeditor_address'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__journal.coeditor_code.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.coeditor_code'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_coeditor_code'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__journal.coeditor_email.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.coeditor_email'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_coeditor_email'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__journal.coeditor_fax.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.coeditor_fax'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_coeditor_fax'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__journal.coeditor_name.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.coeditor_name'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_coeditor_name'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__journal.coeditor_notes.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.coeditor_notes'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_coeditor_notes'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__journal.coeditor_phone.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.coeditor_phone'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_coeditor_phone'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__journal.date_accepted.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.date_accepted'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_date_accepted'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		yyyy-mm-dd


save__journal.date_from_coeditor.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.date_from_coeditor'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_date_from_coeditor'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		yyyy-mm-dd


save__journal.date_printers_final.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.date_printers_final'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_date_printers_final'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		yyyy-mm-dd


save__journal.date_printers_first.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.date_printers_first'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_date_printers_first'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		yyyy-mm-dd


save__journal.date_proofs_in.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.date_proofs_in'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_date_proofs_in'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		yyyy-mm-dd


save__journal.date_proofs_out.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.date_proofs_out'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_date_proofs_out'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		yyyy-mm-dd


save__journal.date_recd_copyright.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.date_recd_copyright'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_date_recd_copyright'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		yyyy-mm-dd


save__journal.date_recd_electronic.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.date_recd_electronic'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_date_recd_electronic'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		yyyy-mm-dd


save__journal.date_recd_hard_copy.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.date_recd_hard_copy'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_date_recd_hard_copy'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		yyyy-mm-dd


save__journal.date_to_coeditor.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.date_to_coeditor'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_date_to_coeditor'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		yyyy-mm-dd


save__journal.entry_id.

_item_description.description

;              
This data item is a pointer to _entry.id in the ENTRY category.
;


_item.name		'_journal.entry_id'

_item.mandatory_code	yes


save__journal.issue.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.issue'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_issue'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__journal.name_full.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.name_full'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_name_full'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__journal.page_first.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.page_first'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_page_first'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__journal.page_last.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.page_last'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_page_last'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__journal.suppl_publ_number.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.suppl_publ_number'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_suppl_publ_number'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__journal.suppl_publ_pages.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.suppl_publ_pages'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_suppl_publ_pages'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__journal.techeditor_address.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.techeditor_address'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_techeditor_address'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__journal.techeditor_code.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.techeditor_code'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_techeditor_code'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__journal.techeditor_email.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.techeditor_email'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_techeditor_email'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__journal.techeditor_fax.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.techeditor_fax'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_techeditor_fax'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__journal.techeditor_name.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.techeditor_name'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_techeditor_name'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__journal.techeditor_notes.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.techeditor_notes'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_techeditor_notes'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__journal.techeditor_phone.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.techeditor_phone'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_techeditor_phone'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__journal.volume.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.volume'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_volume'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__journal.year.

_item_description.description

;              
Journal data items are defined by the journal staff.
;


_item.name		'_journal.year'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_journal_year'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__phasing.method.

_item_description.description

;              
A listing of the method or methods applied to phase this
               structure.
;


_item.name		'_phasing.method'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		averaging
		;                                 
		phase improvement by averaging over multiple
		                                  images of the structure
		;

		isomorphous
		;                                 
		phasing beginning with phases calculated from
		                                  an isomorphous structure
		;

		mad
		;                                 
		phasing by multiple-wavelength anomalous
		                                  dispersion
		;

		mir
		;                                 
		phasing by multiple isomorphous replacement
		;

		mr
		;                                 
		phasing by molecular replacement
		;



save__phasing_averaging.details.

_item_description.description

;              
A description of special aspects of the averaging process.
;


_item.name		'_phasing_averaging.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__phasing_averaging.entry_id.

_item_description.description

;              
This data item is a pointer to _entry.id in the ENTRY category.
;


_item.name		'_phasing_averaging.entry_id'

_item.mandatory_code	yes


save__phasing_averaging.method.

_item_description.description

;              
A description of the phase averaging phasing method applied to
               phase this structure.

               Note that this is not the computer program used, which is
               described in _computing.phasing_averaging.

               Rather this data item should be used to describe significant
               methodological options used within the phase averaging program.
;


_item.name		'_phasing_averaging.method'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__phasing_isomorphous.details.

_item_description.description

;              
A description of special aspects of the isomorphous phasing.
;


_item.name		'_phasing_isomorphous.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case

;                                 
Residues 13-18 were eliminated from the
                                  starting model as it was anticipated that
                                  binding of the inhibitor would cause a
                                  structural rearrangement in this part of the
                                  structure.
;



save__phasing_isomorphous.entry_id.

_item_description.description

;              
This data item is a pointer to _entry.id in the ENTRY category.
;


_item.name		'_phasing_isomorphous.entry_id'

_item.mandatory_code	yes


save__phasing_isomorphous.method.

_item_description.description

;              
A description of the isomorphous phasing method applied to
               phase this structure.

               Note that this is not the computer program used, which is
               described in the _computing. data items.

               Rather this data item should be used to describe significant
               methodological options used within the isomorphous phasing
               program.
;


_item.name		'_phasing_isomorphous.method'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case

;                                 
Iterative 3-fold averaging alternating with
                                  phase extension by 0.5 reciprocal lattice
                                  units per cycle according to the method
                                  described by X and Y (ref).
;



save__phasing_isomorphous.parent.

_item_description.description

;              
Reference to the structure used to generate starting phases
               if the structure referenced in this data block was phased
               by virtue of being isomorphous to a known structure (e.g.,
               a mutant that crystallizes in the same space group as the
               wild type protein.)
;


_item.name		'_phasing_isomorphous.parent'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__phasing_mad.details.

_item_description.description

;              
A description of special aspects of the MAD phasing.
;


_item.name		'_phasing_mad.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__phasing_mad.entry_id.

_item_description.description

;              
This data item is a pointer to _entry.id in the ENTRY category.
;


_item.name		'_phasing_mad.entry_id'

_item.mandatory_code	yes


save__phasing_mad.method.

_item_description.description

;              
A description of the MAD phasing method applied to phase
               this structure.

               Note that this is not the computer program used, which is
               described in _computing.phasing_mad.

               Rather this data item should be used to describe significant
               methodological options used within the MAD phasing program.
;


_item.name		'_phasing_mad.method'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__phasing_mad_clust.id.

_item_description.description

;              
The value of _phasing_mad_clust.id must, together with
               _phasing_mad_clust.expt_id, must uniquely identify a record in
               the PHASING_MAD_CLUST list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_phasing_mad_clust.id'
		phasing_mad_clust
		yes

		'_phasing_mad_set.clust_id'
		phasing_mad_set
		yes

		'_phasing_mad_ratio.clust_id'
		phasing_mad_ratio
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_phasing_mad_set.clust_id'
		'_phasing_mad_clust.id'

		'_phasing_mad_ratio.clust_id'
		'_phasing_mad_clust.id'


_item_type.code		char


save__phasing_mad_clust.number_set.

_item_description.description

;              
The number of data sets in this cluster of data sets.
;


_item.name		'_phasing_mad_clust.number_set'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		int


save__phasing_mad_expt.delta_delta_phi.

_item_description.description

;              
The difference between two independent determinations of
               _phasing_mad_expt.delta_phi.
;


_item.name		'_phasing_mad_expt.delta_delta_phi'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float


save__phasing_mad_expt.delta_phi.

_item_description.description

;              
The phase difference between Ft(h), the structure factor due
               to normal scattering from all atoms, and Fa(h), the structure
               factor due to normal scattering from only the anomalous
               scatterers.
;


_item.name		'_phasing_mad_expt.delta_phi'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float

_item_related.related_name	'_phasing_mad_expt.delta_phi_sigma'

_item_related.function_code	'associated_esd'


save__phasing_mad_expt.delta_phi_sigma.

_item_description.description

;              
The estimated standard deviation of _phasing_mad_expt.delta_phi.
;


_item.name		'_phasing_mad_expt.delta_phi_sigma'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_related.related_name	'_phasing_mad_expt.delta_phi'

_item_related.function_code	'associated_value'

_item_type.code		float


save__phasing_mad_expt.id.

_item_description.description

;              
The value of _phasing_mad_expt.id must uniquely identify each
               record in the PHASING_MAD_EXPT list.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_phasing_mad_expt.id'
		phasing_mad_expt
		yes

		'_phasing_mad_clust.expt_id'
		phasing_mad_clust
		yes

		'_phasing_mad_set.expt_id'
		phasing_mad_set
		yes

		'_phasing_mad_ratio.expt_id'
		phasing_mad_ratio
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_phasing_mad_clust.expt_id'
		'_phasing_mad_expt.id'

		'_phasing_mad_set.expt_id'
		'_phasing_mad_expt.id'

		'_phasing_mad_ratio.expt_id'
		'_phasing_mad_expt.id'


_item_type.code		char


save__phasing_mad_expt.id.

_item_description.description

;              
The value of _phasing_mad_expt.id must uniquely identify each
               record in the PHASING_MAD_EXPT list.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_phasing_mad_expt.id'
		phasing_mad_expt
		yes

		'_phasing_mad_clust.expt_id'
		phasing_mad_clust
		yes

		'_phasing_mad_set.expt_id'
		phasing_mad_set
		yes

		'_phasing_mad_ratio.expt_id'
		phasing_mad_ratio
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_phasing_mad_clust.expt_id'
		'_phasing_mad_expt.id'

		'_phasing_mad_set.expt_id'
		'_phasing_mad_expt.id'

		'_phasing_mad_ratio.expt_id'
		'_phasing_mad_expt.id'


_item_type.code		char


save__phasing_mad_expt.mean_fom.

_item_description.description

;              
The mean figure of merit.
;


_item.name		'_phasing_mad_expt.mean_fom'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float


save__phasing_mad_expt.number_clust.

_item_description.description

;              
The number of clusters of data sets in this phasing experiment.
;


_item.name		'_phasing_mad_expt.number_clust'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		int


save__phasing_mad_expt.R_normal_all.

_item_description.description

;              
Definition...
;


_item.name		'_phasing_mad_expt.R_normal_all'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float


save__phasing_mad_expt.R_normal_anom_scat.

_item_description.description

;              
Definition...
;


_item.name		'_phasing_mad_expt.R_normal_anom_scat'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float


save__phasing_mad_ratio.clust_id.

_item_description.description

;              
This data item is a pointer to _phasing_mad_clust.id in
               the PHASING_MAD_CLUST category.
;


_item.name		'_phasing_mad_ratio.clust_id'

_item.mandatory_code	yes


save__phasing_mad_ratio.d_res_high.

_item_description.description

;              
The highest resolution for the interplanar spacing in the
               reflection data used for this comparison of Bijvoet differences.
               This is the smallest d value.
;


_item.name		'_phasing_mad_ratio.d_res_high'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float


save__phasing_mad_ratio.d_res_low.

_item_description.description

;              
The lowest resolution for the interplanar spacing in the
               reflection data used for this comparison of Bijvoet differences.
               This is the largest d value.
;


_item.name		'_phasing_mad_ratio.d_res_low'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float


save__phasing_mad_ratio.expt_id.

_item_description.description

;              
This data item is a pointer to _phasing_mad_expt.id in the
               PHASING_MAD_EXPT category.
;


_item.name		'_phasing_mad_ratio.expt_id'

_item.mandatory_code	yes


save__phasing_mad_ratio.ratio_one_wl.

_item_description.description

;              
The root mean square Bijvoet difference at one wavelength for
               all reflections.
;


_item.name		'_phasing_mad_ratio.ratio_one_wl'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float


save__phasing_mad_ratio.ratio_one_wl_centric.

_item_description.description

;              
The root mean square Bijvoet difference at one wavelength for
               centric reflections.  This would be equal to zero for perfect
               data, and thus serves as an estimate of the noise in the
               anomalous signals.
;


_item.name		'_phasing_mad_ratio.ratio_one_wl_centric'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float


save__phasing_mad_ratio.ratio_two_wl.

_item_description.description

;              
The root mean square dispersive Bijvoet difference between
               to wavelengths for all reflections.
;


_item.name		'_phasing_mad_ratio.ratio_two_wl'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float


save__phasing_mad_set.clust_id.

_item_description.description

;              
This data item is a pointer to _phasing_mad_clust.id in
               the PHASING_MAD_CLUST category.
;


_item.name		'_phasing_mad_set.clust_id'

_item.mandatory_code	yes


save__phasing_mad_set.d_res_high.

_item_description.description

;              
The highest resolution for the interplanar spacing in the
               reflection data used for this set of data.  This is the smallest
               d value.
;


_item.name		'_phasing_mad_set.d_res_high'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float


save__phasing_mad_set.d_res_low.

_item_description.description

;              
The lowest resolution for the interplanar spacing in the
               reflection data used for this set of data.  This is the largest
               d value.
;


_item.name		'_phasing_mad_set.d_res_low'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float


save__phasing_mad_set.expt_id.

_item_description.description

;              
This data item is a pointer to _phasing_mad_expt.id in the
               PHASING_MAD_EXPT category.
;


_item.name		'_phasing_mad_set.expt_id'

_item.mandatory_code	yes


save__phasing_mad_set.f_double_prime.

_item_description.description

;              
The f'' component of the anomalous scattering factor for this
               wavelength.
;


_item.name		'_phasing_mad_set.f_double_prime'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float


save__phasing_mad_set.f_prime.

_item_description.description

;              
The f' component of the anomalous scattering factor for this
               wavelength.
;


_item.name		'_phasing_mad_set.f_prime'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float


save__phasing_mad_set.wavelength.

_item_description.description

;              
The wavelength at which this data set was measured.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_phasing_mad_set.wavelength'
		phasing_mad_set
		yes

		'_phasing_mad_ratio.wavelength_1'
		phasing_mad_ratio
		yes

		'_phasing_mad_ratio.wavelength_2'
		phasing_mad_ratio
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_phasing_mad_ratio.wavelength_1'
		'_phasing_mad_set.wavelength'

		'_phasing_mad_ratio.wavelength_2'
		'_phasing_mad_set.wavelength'


_item_type.code		float


save__phasing_mad_set.wavelength.

_item_description.description

;              
The wavelength at which this data set was measured.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_phasing_mad_set.wavelength'
		phasing_mad_set
		yes

		'_phasing_mad_ratio.wavelength_1'
		phasing_mad_ratio
		yes

		'_phasing_mad_ratio.wavelength_2'
		phasing_mad_ratio
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_phasing_mad_ratio.wavelength_1'
		'_phasing_mad_set.wavelength'

		'_phasing_mad_ratio.wavelength_2'
		'_phasing_mad_set.wavelength'


_item_type.code		float


save__phasing_mad_set.wavelength.

_item_description.description

;              
The wavelength at which this data set was measured.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_phasing_mad_set.wavelength'
		phasing_mad_set
		yes

		'_phasing_mad_ratio.wavelength_1'
		phasing_mad_ratio
		yes

		'_phasing_mad_ratio.wavelength_2'
		phasing_mad_ratio
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_phasing_mad_ratio.wavelength_1'
		'_phasing_mad_set.wavelength'

		'_phasing_mad_ratio.wavelength_2'
		'_phasing_mad_set.wavelength'


_item_type.code		float


save__phasing_mad_set.wavelength_details.

_item_description.description

;              
A descriptor for this wavelength in this cluster of data sets.
;


_item.name		'_phasing_mad_set.wavelength_details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'peak'

		'remote'

		'ascending edge'



save__phasing_mir.details.

_item_description.description

;              
A description of special aspects of the isomorphous phasing.
;


_item.name		'_phasing_mir.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__phasing_mir.entry_id.

_item_description.description

;              
This data item is a pointer to _entry.id in the ENTRY category.
;


_item.name		'_phasing_mir.entry_id'

_item.mandatory_code	yes


save__phasing_mir.method.

_item_description.description

;              
A description of the MIR phasing method applied to phase this
               structure.

               Note that this is not the computer program used, which is
               described in _computing.phasing_mir.

               Rather this data item should be used to describe significant
               methodological options used within the MIR phasing program.
;


_item.name		'_phasing_mir.method'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__phasing_mir_der.d_res_high.

_item_description.description

;              
The highest resolution for the interplanar spacing in the
               reflection data used for this derivative.  This is the smallest
               d value.
;


_item.name		'_phasing_mir_der.d_res_high'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__phasing_mir_der.d_res_low.

_item_description.description

;              
The lowest resolution for the interplanar spacing in the
               reflection data used for this derivative.  This is the highest
               d value.
;


_item.name		'_phasing_mir_der.d_res_low'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__phasing_mir_der.details.

_item_description.description

;              
A description of special aspects of this derivative, its data,
               its solution, or its use in phasing.
;


_item.name		'_phasing_mir_der.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text


save__phasing_mir_der.id.

_item_description.description

;              
The value of _phasing_mir_der.id must uniquely identify
               a record in the PHASING_MIR_DER list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_phasing_mir_der.id'
		phasing_mir_der
		yes

		'_phasing_mir_der_refln.der_id'
		phasing_mir_der_refln
		yes

		'_phasing_mir_der_shell.der_id'
		phasing_mir_der_shell
		yes

		'_phasing_mir_der_site.der_id'
		phasing_mir_der_site
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_phasing_mir_der_refln.der_id'
		'_phasing_mir_der.id'

		'_phasing_mir_der_shell.der_id'
		'_phasing_mir_der.id'

		'_phasing_mir_der_site.der_id'
		'_phasing_mir_der.id'


_item_type.code		char

loop_

	_item_examples.case

		'KAu(CN)2'

		'K2HgI4_anom'

		'K2HgI4_iso'



save__phasing_mir_der.number_of_sites.

_item_description.description

;              
The number of heavy atom sites in this derivative.
;


_item.name		'_phasing_mir_der.number_of_sites'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		int


save__phasing_mir_der.reflns_criteria.

_item_description.description

;              
Criteria used to limit the reflections used in the phasing
               calculations.
;


_item.name		'_phasing_mir_der.reflns_criteria'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case	'> 4 \s(I)'


save__phasing_mir_der_refln.der_id.

_item_description.description

;              
This data item is a pointer to _phasing_mir_der.id in the
               PHASING_MIR_DER category.
;


_item.name		'_phasing_mir_der_refln.der_id'

_item.mandatory_code	yes


save__phasing_mir_der_refln.F_calc.

_item_description.description

;              
The calculated value of the structure factor for this derivative,
               in electrons.
;


_item.name		'_phasing_mir_der_refln.F_calc'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_related.related_name	'_phasing_mir_der_refln.F_calc_au'

_item_related.function_code	'conversion_arbitrary'

_item_type.code		float

_item_units.code	'electrons'


save__phasing_mir_der_refln.F_calc_au.

_item_description.description

;              
The calculated value of the structure factor for this derivative,
               in arbitrary units.
;


_item.name		'_phasing_mir_der_refln.F_calc_au'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_related.related_name	'_phasing_mir_der_refln.F_calc'

_item_related.function_code	'conversion_arbitrary'

_item_type.code		float

_item_units.code	'arbitrary'


save__phasing_mir_der_refln.F_meas.

_item_description.description

;              
The measured value of the structure factor for this derivative,
               in electrons.
;


_item.name		'_phasing_mir_der_refln.F_meas'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_related.related_name
	_item_related.function_code

		'_phasing_mir_der_refln.F_meas_sigma'
		'associated_esd'

		'_phasing_mir_der_refln.F_meas_au'
		'conversion_arbitrary'


_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'electrons'


save__phasing_mir_der_refln.F_meas_au.

_item_description.description

;              
The measured value of the structure factor for this derivative,
               in arbitrary units.
;


_item.name		'_phasing_mir_der_refln.F_meas_au'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_related.related_name
	_item_related.function_code

		'_phasing_mir_der_refln.F_meas_au_sigma'
		'associated_esd'

		'_phasing_mir_der_refln.F_meas'
		'conversion_arbitrary'


_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'arbitrary'


save__phasing_mir_der_refln.F_meas_au_sigma.

_item_description.description

;              
The estimated standard deviation of
               _phasing_mir_der_refln.F_meas_au, in arbitrary units.
;


_item.name		'_phasing_mir_der_refln.F_meas_au_sigma'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_related.related_name
	_item_related.function_code

		'_phasing_mir_der_refln.F_meas_au'
		'associated_value'

		'_phasing_mir_der_refln.F_meas_sigma'
		'conversion_arbitrary'


_item_type.code		float

_item_units.code	'arbitrary'


save__phasing_mir_der_refln.F_meas_sigma.

_item_description.description

;              
The estimated standard deviation of
               _phasing_mir_der_refln.F_meas, in electrons.
;


_item.name		'_phasing_mir_der_refln.F_meas_sigma'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_related.related_name
	_item_related.function_code

		'_phasing_mir_der_refln.F_meas'
		'associated_value'

		'_phasing_mir_der_refln.F_meas_au_sigma'
		'conversion_arbitrary'


_item_type.code		float

_item_units.code	'electrons'


save__phasing_mir_der_refln.HL_A_iso.

_item_description.description

;              
The isomorphous Hendrickson-Lattman coefficient A(iso) for this
               reflection for this derivative.

                         -2.0 * (Fp(obs)^2^ + Fh(calc)^2^ - Fph(obs)^2^)
                              *  Fp(obs) * cos(alphah(calc))
               A(iso) =  -----------------------------------------------
                                              E^2^

               E            = ((Fph(obs) - Fp(obs) - Fh(calc)^2^
                              for centric reflections
                            = ((Fph(obs) - Fp(obs)) * 2^1/2^ - Fh(calc))^2^
                              for acentric reflections

               Fp(obs)      = the observed structure factor amplitude of the
                              native
               Fph(obs)     = the observed structure factor amplitude of the
                              derivative
               Fh(calc)     = the calculated structure factor amplitude
                              from the heavy atom model
               alphah(calc) = the calculated phase from the heavy atom model
;


_item.name		'_phasing_mir_der_refln.HL_A_iso'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float


save__phasing_mir_der_refln.HL_B_iso.

_item_description.description

;              
The isomorphous Hendrickson-Lattman coefficient B(iso) for this
               reflection for this derivative.

                         -2.0 * (Fp(obs)^2^ + Fh(calc)^2^ - Fph(obs)^2^)
                              *  Fp(obs) * sin(alphah(calc))
               B(iso) =  -----------------------------------------------
                                              E^2^

               E            = ((Fph(obs) - Fp(obs) - Fh(calc)^2^
                              for centric reflections
                            = ((Fph(obs) - Fp(obs)) * 2^1/2^ - Fh(calc))^2^
                              for acentric reflections

               Fp(obs)      = the observed structure factor amplitude of the
                              native
               Fph(obs)     = the observed structure factor amplitude of the
                              derivative
               Fh(calc)     = the calculated structure factor amplitude
                              from the heavy atom model
               alphah(calc) = the phase calculated from the heavy atom model
;


_item.name		'_phasing_mir_der_refln.HL_B_iso'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float


save__phasing_mir_der_refln.HL_C_iso.

_item_description.description

;              
The isomorphous Hendrickson-Lattman coefficient C(iso) for this
               reflection for this derivative.

                         -Fp(obs)^2^ * (sin(alphah(calc))^2^
                                     -  cos(alphah(calc))^2^)
               C(iso) =  ------------------------------------
                                        E^2^

               E            = ((Fph(obs) - Fp(obs) - Fh(calc)^2^
                              for centric reflections
                            = ((Fph(obs) - Fp(obs)) * 2^1/2^ - Fh(calc))^2^
                              for acentric reflections

               Fp(obs)      = the observed structure factor amplitude of the
                              native
               Fph(obs)     = the observed structure factor amplitude of the
                              derivative
               Fh(calc)     = the calculated structure factor amplitude
                              from the heavy atom model
               alphah(calc) = the phase calculated from the heavy atom model
;


_item.name		'_phasing_mir_der_refln.HL_C_iso'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float


save__phasing_mir_der_refln.HL_D_iso.

_item_description.description

;              
The isomorphous Hendrickson-Lattman coefficient Diso for this
               reflection for this derivative.

                       -2.0 * Fp(obs)^2^ * sin(alphah(calc)^2^
                                         * cos(alphah(calc))^2^
               Diso =  ----------------------------------------
                                        E^2^

               E            = ((Fph(obs) - Fp(obs) - Fh(calc)^2^
                              for centric reflections
                            = ((Fph(obs) - Fp(obs)) * 2^1/2^ - Fh(calc))^2^
                              for acentric reflections

               Fp(obs)      = the observed structure factor amplitude of the
                              native
               Fph(obs)     = the observed structure factor amplitude of the
                              derivative
               Fh(calc)     = the calculated structure factor amplitude
                              from the heavy atom model
               alphah(calc) = the phase calculated from the heavy atom model
;


_item.name		'_phasing_mir_der_refln.HL_D_iso'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float


save__phasing_mir_der_refln.index_h.

_item_description.description

;              
Miller index h of the reflection.
;


_item.name		'_phasing_mir_der_refln.index_h'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_dependent.dependent_name

		'_phasing_mir_der_refln.index_k'

		'_phasing_mir_der_refln.index_l'


_item_type.code		int

_item_sub_category.id	'miller_index'


save__phasing_mir_der_refln.index_k.

_item_description.description

;              
Miller index k of the reflection.
;


_item.name		'_phasing_mir_der_refln.index_k'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_dependent.dependent_name

		'_phasing_mir_der_refln.index_h'

		'_phasing_mir_der_refln.index_l'


_item_type.code		int

_item_sub_category.id	'miller_index'


save__phasing_mir_der_refln.index_l.

_item_description.description

;              
Miller index l of the reflection.
;


_item.name		'_phasing_mir_der_refln.index_l'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_dependent.dependent_name

		'_phasing_mir_der_refln.index_h'

		'_phasing_mir_der_refln.index_k'


_item_type.code		int

_item_sub_category.id	'miller_index'


save__phasing_mir_der_refln.phase_calc.

_item_description.description

;              
The calculated value of the structure-factor phase, based on the
               heavy atom model, for this derivative, in degrees.
;


_item.name		'_phasing_mir_der_refln.phase_calc'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float

_item_units.code	'degrees'


save__phasing_mir_der_shell.d_res_high.

_item_description.description

;              
The highest resolution for the interplanar spacing in the
               reflection data for this derivative in this shell.  This is the
               smallest d value.
;


_item.name		'_phasing_mir_der_shell.d_res_high'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__phasing_mir_der_shell.d_res_low.

_item_description.description

;              
The lowest resolution for the interplanar spacing in the
               reflection data for this derivative in this shell.  This is the
               highest d value.
;


_item.name		'_phasing_mir_der_shell.d_res_low'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__phasing_mir_der_shell.der_id.

_item_description.description

;              
This data item is a pointer to _phasing_mir_der.id in the
               PHASING_MIR_DER category.
;


_item.name		'_phasing_mir_der_shell.der_id'

_item.mandatory_code	yes


save__phasing_mir_der_shell.fom.

_item_description.description

;              
The mean value of the figure of merit m for reflections for this
               derivative in this shell.

                   int P(alpha) exp(i*alpha) dalpha
               m = --------------------------------
                         int P(alpha) dalpha

               P(a) = the probability that phase angle a is correct

               int is taken over the range alpha = 0 to 2 pi.
;


_item.name		'_phasing_mir_der_shell.fom'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__phasing_mir_der_shell.ha_ampl.

_item_description.description

;              
The mean heavy-atom amplitude for reflections in this
               derivative in this shell.
;


_item.name		'_phasing_mir_der_shell.ha_ampl'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__phasing_mir_der_shell.loc.

_item_description.description

;              
The mean lack-of-closure error loc for reflections in this
               derivative in this shell.

               loc = sum | Fph(obs) - Fph(calc) |

               Fph(obs)  = the observed structure factor amplitude of the
                           derivative
               Fph(calc) = the calculated structure factor amplitude of the
                           derivative

               sum is taken over the specified reflection data
;


_item.name		'_phasing_mir_der_shell.loc'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__phasing_mir_der_shell.phase.

_item_description.description

;              
The mean of the phase values for reflections in this
               derivative in this shell.
;


_item.name		'_phasing_mir_der_shell.phase'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float


save__phasing_mir_der_shell.power.

_item_description.description

;              
The mean phasing power P for reflections in this derivative
               in this shell.

                   {       sum | Fh(calc)^2^ |       }^1/2^
               P = { ------------------------------- }
                   { sum | Fph(obs) - Fph(calc) |^2^ }

               Fph(obs)  = the observed structure factor amplitude of the
                           derivative
               Fph(calc) = the calculated structure factor amplitude of the
                           derivative
               Fh(calc)  = the calculated structure factor amplitude from the
                           heavy atom model

               sum is taken over the specified reflection data
;


_item.name		'_phasing_mir_der_shell.power'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__phasing_mir_der_shell.R_Cullis.

_item_description.description

;              
Residual factor R(cullis) for centric reflections in this
               derivative in this shell.

                           sum | | Fph(obs) +/- Fp(obs) | - Fh(calc) |
               R(cullis) = -------------------------------------------
                                   sum | Fph(obs) - Fp(obs) |

               Fp(obs)  = the observed structure factor amplitude of the native
               Fph(obs) = the observed structure factor amplitude of the
                          derivative
               Fh(calc) = the calculated structure factor amplitude from the
                          heavy atom model

               sum is taken over the specified reflection data

               Ref:  Cullis, A F, Muirhead, H, Perutz, M F, Rossmann, M G and
                     North, A C T (1961). Proc. Roy. Soc. A265, 15-38.
;


_item.name		'_phasing_mir_der_shell.R_Cullis'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__phasing_mir_der_shell.R_Kraut.

_item_description.description

;              
Residual factor R(kraut) for general reflections in this
               derivative in this shell.

                          sum | Fph(obs) - Fph(calc) |
               R(kraut) = ----------------------------
                                sum | Fph(obs) |

               Fph(obs)  = the observed structure factor amplitude of the
                           derivative
               Fph(calc) = the calculated structure factor amplitude of the
                           derivative

               sum is taken over the specified reflection data

               Ref:  Kraut, J, Sieker, L C, High, D F and Freer, S T (1962).
                     Proc. Natl. Acad. Sci. USA, 48, 1417-14??.
;


_item.name		'_phasing_mir_der_shell.R_Kraut'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__phasing_mir_der_shell.reflns.

_item_description.description

;              
The number of reflections in this shell.
;


_item.name		'_phasing_mir_der_shell.reflns'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__phasing_mir_der_site.atom_type_symbol.

_item_description.description

;              
This data item is a pointer to _atom_type.symbol in the
               ATOM_TYPE category.

               The scattering factors referenced via this data item should be
               those used in the refinement of the heavy atom data;  in some
               cases this will be the scattering factor to the single heavy
               atom, in others it will be scattering factors for an atomic
               cluster.
;


_item.name		'_phasing_mir_der_site.atom_type_symbol'

_item.mandatory_code	yes


save__phasing_mir_der_site.B_iso.

_item_description.description

;              
Isotropic temperature factor for this heavy-atom site in this
               derivative.
;


_item.name		'_phasing_mir_der_site.B_iso'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_related.related_name	'_phasing_mir_der_site.B_iso_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms'


save__phasing_mir_der_site.B_iso_esd.

_item_description.description

;              
The estimated standard deviation of _phasing_mir_der_site.B_iso.
;


_item.name		'_phasing_mir_der_site.B_iso_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_related.related_name	'_phasing_mir_der_site.B_iso'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms'


save__phasing_mir_der_site.cartn_x.

_item_description.description

;              
The x coordinate of this heavy-atom position in this derivative
               specified as orthogonal Angstroms.  The orthogonal Cartesian axes
               are related to the cell axes as specified by the description
               given in _atom_sites.cartn_transform_axes.
;


_item.name		'_phasing_mir_der_site.cartn_x'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_dependent.dependent_name

		'_phasing_mir_der_site.cartn_y'

		'_phasing_mir_der_site.cartn_z'


_item_related.related_name	'_phasing_mir_der_site.cartn_x_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms'

_item_sub_category.id	'cartesian_coordinate'


save__phasing_mir_der_site.cartn_x_esd.

_item_description.description

;              
The estimated standard deviation of
               _phasing_mir_der_site.cartn_x.
;


_item.name		'_phasing_mir_der_site.cartn_x_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_dependent.dependent_name

		'_phasing_mir_der_site.cartn_y_esd'

		'_phasing_mir_der_site.cartn_z_esd'


_item_related.related_name	'_phasing_mir_der_site.cartn_x'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms'

_item_sub_category.id	'cartesian_coordinate_esd'


save__phasing_mir_der_site.cartn_y.

_item_description.description

;              
The y coordinate of this heavy-atom position in this derivative
               specified as orthogonal Angstroms.  The orthogonal Cartesian axes
               are related to the cell axes as specified by the description
               given in _atom_sites.cartn_transform_axes.
;


_item.name		'_phasing_mir_der_site.cartn_y'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_dependent.dependent_name

		'_phasing_mir_der_site.cartn_x'

		'_phasing_mir_der_site.cartn_z'


_item_related.related_name	'_phasing_mir_der_site.cartn_y_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms'

_item_sub_category.id	'cartesian_coordinate'


save__phasing_mir_der_site.cartn_y_esd.

_item_description.description

;              
The estimated standard deviation of
               _phasing_mir_der_site.cartn_y.
;


_item.name		'_phasing_mir_der_site.cartn_y_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_dependent.dependent_name

		'_phasing_mir_der_site.cartn_x_esd'

		'_phasing_mir_der_site.cartn_z_esd'


_item_related.related_name	'_phasing_mir_der_site.cartn_y'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms'

_item_sub_category.id	'cartesian_coordinate_esd'


save__phasing_mir_der_site.cartn_z.

_item_description.description

;              
The z coordinate of this heavy-atom position in this derivative
               specified as orthogonal Angstroms.  The orthogonal Cartesian axes
               are related to the cell axes as specified by the description
               given in _atom_sites.cartn_transform_axes.
;


_item.name		'_phasing_mir_der_site.cartn_z'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_dependent.dependent_name

		'_phasing_mir_der_site.cartn_x'

		'_phasing_mir_der_site.cartn_y'


_item_related.related_name	'_phasing_mir_der_site.cartn_z_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'angstroms'

_item_sub_category.id	'cartesian_coordinate'


save__phasing_mir_der_site.cartn_z_esd.

_item_description.description

;              
The estimated standard deviation of
               _phasing_mir_der_site.cartn_z.
;


_item.name		'_phasing_mir_der_site.cartn_z_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_dependent.dependent_name

		'_phasing_mir_der_site.cartn_x_esd'

		'_phasing_mir_der_site.cartn_y_esd'


_item_related.related_name	'_phasing_mir_der_site.cartn_z'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'angstroms'

_item_sub_category.id	'cartesian_coordinate_esd'


save__phasing_mir_der_site.der_id.

_item_description.description

;              
This data item is a pointer to _phasing_mir_der.id in the
               PHASING_MIR_DER category.
;


_item.name		'_phasing_mir_der_site.der_id'

_item.mandatory_code	yes


save__phasing_mir_der_site.details.

_item_description.description

;              
A description of special aspects of the derivative site.
;


_item.name		'_phasing_mir_der_site.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'binds to His 117'

		'minor site obtained from difference Fourier'

		'same as site 2 in the K2HgI4 derivative'



save__phasing_mir_der_site.fract_x.

_item_description.description

;              
The x coordinate of this heavy-atom position in this derivative
               specified as a fraction of _cell.length_a.
;


_item.name		'_phasing_mir_der_site.fract_x'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_dependent.dependent_name

		'_phasing_mir_der_site.fract_y'

		'_phasing_mir_der_site.fract_z'


_item_related.related_name	'_phasing_mir_der_site.fract_x_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_sub_category.id	'fractional_coordinate'


save__phasing_mir_der_site.fract_x_esd.

_item_description.description

;              
The estimated standard deviation of
               _phasing_mir_der_site.fract_x.
;


_item.name		'_phasing_mir_der_site.fract_x_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_dependent.dependent_name

		'_phasing_mir_der_site.fract_y_esd'

		'_phasing_mir_der_site.fract_z_esd'


_item_related.related_name	'_phasing_mir_der_site.fract_x'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_sub_category.id	'fractional_coordinate_esd'


save__phasing_mir_der_site.fract_y.

_item_description.description

;              
The y coordinate of this heavy-atom position in this derivative
               specified as a fraction of _cell.length_b.
;


_item.name		'_phasing_mir_der_site.fract_y'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_dependent.dependent_name

		'_phasing_mir_der_site.fract_x'

		'_phasing_mir_der_site.fract_z'


_item_related.related_name	'_phasing_mir_der_site.fract_y_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_sub_category.id	'fractional_coordinate'


save__phasing_mir_der_site.fract_y_esd.

_item_description.description

;              
The estimated standard deviation of
               _phasing_mir_der_site.fract_y.
;


_item.name		'_phasing_mir_der_site.fract_y_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_dependent.dependent_name

		'_phasing_mir_der_site.fract_x_esd'

		'_phasing_mir_der_site.fract_z_esd'


_item_related.related_name	'_phasing_mir_der_site.fract_y'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_sub_category.id	'fractional_coordinate_esd'


save__phasing_mir_der_site.fract_z.

_item_description.description

;              
The z coordinate of this heavy-atom position in this derivative
               specified as a fraction of _cell.length_c.
;


_item.name		'_phasing_mir_der_site.fract_z'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_dependent.dependent_name

		'_phasing_mir_der_site.fract_x'

		'_phasing_mir_der_site.fract_y'


_item_related.related_name	'_phasing_mir_der_site.fract_z_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_sub_category.id	'fractional_coordinate'


save__phasing_mir_der_site.fract_z_esd.

_item_description.description

;              
The estimated standard deviation of
               _phasing_mir_der_site.fract_z.
;


_item.name		'_phasing_mir_der_site.fract_z_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

loop_

	_item_dependent.dependent_name

		'_phasing_mir_der_site.fract_x_esd'

		'_phasing_mir_der_site.fract_y_esd'


_item_related.related_name	'_phasing_mir_der_site.fract_z'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_sub_category.id	'fractional_coordinate_esd'


save__phasing_mir_der_site.id.

_item_description.description

;              
The value of _phasing_mir_der_site.id must uniquely identify each
               site in each derivative in the PHASING_MIR_DER_SITE list.

               The atom identifiers need not be unique over all sites in all
               derivatives; they need only be unique for each site in each
               derivative.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


_item.name		'_phasing_mir_der_site.id'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		char


save__phasing_mir_der_site.occupancy.

_item_description.description

;              
The fraction of the atom type present at this heavy-atom site
               in a given derivative.  The sum of the occupancies of all the
               atom types at this site may not significantly exceed 1.0 unless
               it is a dummy site.
;


_item.name		'_phasing_mir_der_site.occupancy'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	1.0

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__phasing_mir_shell.d_res_high.

_item_description.description

;              
The highest resolution for the interplanar spacing in the
               reflection data in this shell.  This is the smallest d value.
               Note that the resolution limits of shells in the items
               _phasing_mir_shell.d_res_high and _phasing_mir_shell.d_res_low
               are independent of the resolution limits of shells in the items
               _reflns_shell.d_res_high and _reflns_shell.d_res_low.
;


_item.name		'_phasing_mir_shell.d_res_high'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__phasing_mir_shell.d_res_low.

_item_description.description

;              
The lowest resolution for the interplanar spacing in the
               reflection data in this shell.  This is the largest d value.
               Note that the resolution limits of shells in the items
               _phasing_mir_shell.d_res_high and _phasing_mir_shell.d_res_low
               are independent of the resolution limits of shells in the items
               _reflns_shell.d_res_high and _reflns_shell.d_res_low.
;


_item.name		'_phasing_mir_shell.d_res_low'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__phasing_mir_shell.fom.

_item_description.description

;              
The mean value of the figure of merit m for reflections in this
               shell.

                   int P(alpha) exp(i*alpha) dalpha
               m = --------------------------------
                         int P(alpha) dalpha

               P(a) = the probability that phase angle a is correct

               int is taken over the range alpha = 0 to 2 pi.
;


_item.name		'_phasing_mir_shell.fom'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__phasing_mir_shell.loc.

_item_description.description

;              
The mean lack-of-closure error loc for reflections in this shell.

               loc = sum | Fph(obs) - Fph(calc) |

               Fph(obs)  = the observed structure factor amplitude of the
                           derivative
               Fph(calc) = the calculated structure factor amplitude of the
                           derivative

               sum is taken over the specified reflection data
;


_item.name		'_phasing_mir_shell.loc'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__phasing_mir_shell.mean_phase.

_item_description.description

;              
The mean of the phase values for all reflections in this shell.
;


_item.name		'_phasing_mir_shell.mean_phase'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float


save__phasing_mir_shell.power.

_item_description.description

;              
The mean phasing power P for reflections in this shell.

                   {       sum | Fh(calc)^2^ |       }^1/2^
               P = { ------------------------------- }
                   { sum | Fph(obs) - Fph(calc) |^2^ }

               Fph(obs)  = the observed structure factor amplitude of the
                           derivative
               Fph(calc) = the calculated structure factor amplitude of the
                           derivative
               Fh(calc)  = the calculated structure factor amplitude from the
                           heavy atom model

               sum is taken over the specified reflection data
;


_item.name		'_phasing_mir_shell.power'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__phasing_mir_shell.R_Cullis.

_item_description.description

;              
Residual factor R(cullis) for centric reflections in this shell.

                           sum | | Fph(obs) +/- Fp(obs) | - Fh(calc) |
               R(cullis) = -------------------------------------------
                                   sum | Fph(obs) - Fp(obs) |

               Fp(obs)  = the observed structure factor amplitude of the native
               Fph(obs) = the observed structure factor amplitude of the
                          derivative
               Fh(calc) = the calculated structure factor amplitude from the
                          heavy atom model

               sum is taken over the specified reflection data

               Ref:  Cullis, A F, Muirhead, H, Perutz, M F, Rossmann, M G and
                     North, A C T (1961). Proc. Roy. Soc. A265, 15-38.
;


_item.name		'_phasing_mir_shell.R_Cullis'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__phasing_mir_shell.R_Kraut.

_item_description.description

;              
Residual factor R(kraut) for general reflections in this shell.

                          sum | Fph(obs) - Fph(calc) |
               R(kraut) = ----------------------------
                                sum | Fph(obs) |

               Fph(obs)  = the observed structure factor amplitude of the
                           derivative
               Fph(calc) = the calculated structure factor amplitude of the
                           derivative

               sum is taken over the specified reflection data

               Ref:  Kraut, J, Sieker, L C, High, D F and Freer, S T (1962).
                     Proc. Natl. Acad. Sci. USA, 48, 1417-14??.
;


_item.name		'_phasing_mir_shell.R_Kraut'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__phasing_mir_shell.reflns.

_item_description.description

;              
The number of reflections in this shell.
;


_item.name		'_phasing_mir_shell.reflns'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__phasing_set.cell_angle_alpha.

_item_description.description

;              
Unit-cell angle alpha in degrees of the data set.
;


_item.name		'_phasing_set.cell_angle_alpha'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	90.0

loop_

	_item_dependent.dependent_name

		'_phasing_set.cell_angle_beta'

		'_phasing_set.cell_angle_gamma'


loop_

	_item_range.maximum
	_item_range.minimum

		180.0
		180.0

		180.0
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'degrees'

_item_sub_category.id	'cell_angle'


save__phasing_set.cell_angle_beta.

_item_description.description

;              
Unit-cell angle beta in degrees of the data set.
;


_item.name		'_phasing_set.cell_angle_beta'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	90.0

loop_

	_item_dependent.dependent_name

		'_phasing_set.cell_angle_alpha'

		'_phasing_set.cell_angle_gamma'


loop_

	_item_range.maximum
	_item_range.minimum

		180.0
		180.0

		180.0
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'degrees'

_item_sub_category.id	'cell_angle'


save__phasing_set.cell_angle_gamma.

_item_description.description

;              
Unit-cell angle gamma in degrees of the data set.
;


_item.name		'_phasing_set.cell_angle_gamma'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	90.0

loop_

	_item_dependent.dependent_name

		'_phasing_set.cell_angle_alpha'

		'_phasing_set.cell_angle_beta'


loop_

	_item_range.maximum
	_item_range.minimum

		180.0
		180.0

		180.0
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'degrees'

_item_sub_category.id	'cell_angle'


save__phasing_set.cell_length_a.

_item_description.description

;              
Unit-cell length a corresponding to the data set.
;


_item.name		'_phasing_set.cell_length_a'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_dependent.dependent_name

		'_phasing_set.cell_length_b'

		'_phasing_set.cell_length_c'


loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'

_item_sub_category.id	'cell_length'


save__phasing_set.cell_length_b.

_item_description.description

;              
Unit-cell length b corresponding to the data set.
;


_item.name		'_phasing_set.cell_length_b'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_dependent.dependent_name

		'_phasing_set.cell_length_a'

		'_phasing_set.cell_length_c'


loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'

_item_sub_category.id	'cell_length'


save__phasing_set.cell_length_c.

_item_description.description

;              
Unit-cell length c corresponding to the data set.
;


_item.name		'_phasing_set.cell_length_c'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_dependent.dependent_name

		'_phasing_set.cell_length_a'

		'_phasing_set.cell_length_b'


loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'

_item_sub_category.id	'cell_length'


save__phasing_set.detector_specific.

_item_description.description

;              
The particular radiation detector.  In general this will be a
               manufacturer, description, model number or some combination of
               these.
;


_item.name		'_phasing_set.detector_specific'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'Siemens model x'

		'Kodak XG'

		'MAR Research model y'



save__phasing_set.detector_type.

_item_description.description

;              
The general class of the radiation detector.
;


_item.name		'_phasing_set.detector_type'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'multiwire'

		'imaging plate'

		'CCD'

		'film'



save__phasing_set.id.

_item_description.description

;              
The value of _phasing_set.id must uniquely identify
               a record in the PHASING_SET list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_phasing_set.id'
		phasing_set
		yes

		'_phasing_set_refln.set_id'
		phasing_set_refln
		yes

		'_phasing_mad_set.set_id'
		phasing_mad_set
		yes

		'_phasing_mir_der.der_set_id'
		phasing_mir_der
		yes

		'_phasing_mir_der.native_set_id'
		phasing_mir_der
		yes

		'_phasing_mir_der_refln.set_id'
		phasing_mir_der_refln
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_phasing_set_refln.set_id'
		'_phasing_set.id'

		'_phasing_mad_set.set_id'
		'_phasing_set.id'

		'_phasing_mir_der.der_set_id'
		'_phasing_set.id'

		'_phasing_mir_der.native_set_id'
		'_phasing_set.id'

		'_phasing_mir_der_refln.set_id'
		'_phasing_set.id'


_item_type.code		char

loop_

	_item_examples.case

		'KAu(CN)2'

		'K2HgI4'



save__phasing_set.id.

_item_description.description

;              
The value of _phasing_set.id must uniquely identify
               a record in the PHASING_SET list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_phasing_set.id'
		phasing_set
		yes

		'_phasing_set_refln.set_id'
		phasing_set_refln
		yes

		'_phasing_mad_set.set_id'
		phasing_mad_set
		yes

		'_phasing_mir_der.der_set_id'
		phasing_mir_der
		yes

		'_phasing_mir_der.native_set_id'
		phasing_mir_der
		yes

		'_phasing_mir_der_refln.set_id'
		phasing_mir_der_refln
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_phasing_set_refln.set_id'
		'_phasing_set.id'

		'_phasing_mad_set.set_id'
		'_phasing_set.id'

		'_phasing_mir_der.der_set_id'
		'_phasing_set.id'

		'_phasing_mir_der.native_set_id'
		'_phasing_set.id'

		'_phasing_mir_der_refln.set_id'
		'_phasing_set.id'


_item_type.code		char

loop_

	_item_examples.case

		'KAu(CN)2'

		'K2HgI4'



save__phasing_set.id.

_item_description.description

;              
The value of _phasing_set.id must uniquely identify
               a record in the PHASING_SET list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_phasing_set.id'
		phasing_set
		yes

		'_phasing_set_refln.set_id'
		phasing_set_refln
		yes

		'_phasing_mad_set.set_id'
		phasing_mad_set
		yes

		'_phasing_mir_der.der_set_id'
		phasing_mir_der
		yes

		'_phasing_mir_der.native_set_id'
		phasing_mir_der
		yes

		'_phasing_mir_der_refln.set_id'
		phasing_mir_der_refln
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_phasing_set_refln.set_id'
		'_phasing_set.id'

		'_phasing_mad_set.set_id'
		'_phasing_set.id'

		'_phasing_mir_der.der_set_id'
		'_phasing_set.id'

		'_phasing_mir_der.native_set_id'
		'_phasing_set.id'

		'_phasing_mir_der_refln.set_id'
		'_phasing_set.id'


_item_type.code		char

loop_

	_item_examples.case

		'KAu(CN)2'

		'K2HgI4'



save__phasing_set.id.

_item_description.description

;              
The value of _phasing_set.id must uniquely identify
               a record in the PHASING_SET list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_phasing_set.id'
		phasing_set
		yes

		'_phasing_set_refln.set_id'
		phasing_set_refln
		yes

		'_phasing_mad_set.set_id'
		phasing_mad_set
		yes

		'_phasing_mir_der.der_set_id'
		phasing_mir_der
		yes

		'_phasing_mir_der.native_set_id'
		phasing_mir_der
		yes

		'_phasing_mir_der_refln.set_id'
		phasing_mir_der_refln
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_phasing_set_refln.set_id'
		'_phasing_set.id'

		'_phasing_mad_set.set_id'
		'_phasing_set.id'

		'_phasing_mir_der.der_set_id'
		'_phasing_set.id'

		'_phasing_mir_der.native_set_id'
		'_phasing_set.id'

		'_phasing_mir_der_refln.set_id'
		'_phasing_set.id'


_item_type.code		char

loop_

	_item_examples.case

		'KAu(CN)2'

		'K2HgI4'



save__phasing_set.id.

_item_description.description

;              
The value of _phasing_set.id must uniquely identify
               a record in the PHASING_SET list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_phasing_set.id'
		phasing_set
		yes

		'_phasing_set_refln.set_id'
		phasing_set_refln
		yes

		'_phasing_mad_set.set_id'
		phasing_mad_set
		yes

		'_phasing_mir_der.der_set_id'
		phasing_mir_der
		yes

		'_phasing_mir_der.native_set_id'
		phasing_mir_der
		yes

		'_phasing_mir_der_refln.set_id'
		phasing_mir_der_refln
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_phasing_set_refln.set_id'
		'_phasing_set.id'

		'_phasing_mad_set.set_id'
		'_phasing_set.id'

		'_phasing_mir_der.der_set_id'
		'_phasing_set.id'

		'_phasing_mir_der.native_set_id'
		'_phasing_set.id'

		'_phasing_mir_der_refln.set_id'
		'_phasing_set.id'


_item_type.code		char

loop_

	_item_examples.case

		'KAu(CN)2'

		'K2HgI4'



save__phasing_set.radiation_source_specific.

_item_description.description

;              
The particular source of radiation.  In general this will be a
               manufacturer, description, or model number (or some combination
               of these) for laboratory sources and an institution name and
               beamline name for synchrotron sources.
;


_item.name		'_phasing_set.radiation_source_specific'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		'Rigaku RU200'

		'Philips fine focus Mo'

		'NSLS beamline X8C'



save__phasing_set.radiation_wavelength.

_item_description.description

;              
The mean wavelength of radiation at which this data set was
               measured.
;


_item.name		'_phasing_set.radiation_wavelength'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__phasing_set.temp.

_item_description.description

;              
The temperature in degrees Kelvin at which the data set was
               measured.
;


_item.name		'_phasing_set.temp'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'kelvin'


save__phasing_set_refln.F_meas.

_item_description.description

;              
The measured value of the structure factor for this derivative,
               in electrons.
;


_item.name		'_phasing_set_refln.F_meas'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_related.related_name
	_item_related.function_code

		'_phasing_set_refln.F_meas_sigma'
		'associated_esd'

		'_phasing_set_refln.F_meas_au'
		'conversion_arbitrary'


_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'electrons'


save__phasing_set_refln.F_meas_au.

_item_description.description

;              
The measured value of the structure factor for this derivative,
               in arbitrary units.
;


_item.name		'_phasing_set_refln.F_meas_au'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_related.related_name
	_item_related.function_code

		'_phasing_set_refln.F_meas_au_sigma'
		'associated_esd'

		'_phasing_set_refln.F_meas'
		'conversion_arbitrary'


_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'arbitrary'


save__phasing_set_refln.F_meas_au_sigma.

_item_description.description

;              
The estimated standard deviation of _phasing_set_refln.F_meas_au,
               in arbitrary units.
;


_item.name		'_phasing_set_refln.F_meas_au_sigma'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_related.related_name
	_item_related.function_code

		'_phasing_set_refln.F_meas_au'
		'associated_value'

		'_phasing_set_refln.F_meas_sigma'
		'conversion_arbitrary'


_item_type.code		float

_item_units.code	'arbitrary'


save__phasing_set_refln.F_meas_sigma.

_item_description.description

;              
The estimated standard deviation of _phasing_set_refln.F_meas, in
               electrons.
;


_item.name		'_phasing_set_refln.F_meas_sigma'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_related.related_name
	_item_related.function_code

		'_phasing_set_refln.F_meas'
		'associated_value'

		'_phasing_set_refln.F_meas_au_sigma'
		'conversion_arbitrary'


_item_type.code		float

_item_units.code	'electrons'


save__phasing_set_refln.index_h.

_item_description.description

;              
Miller index h of the reflection.
;


_item.name		'_phasing_set_refln.index_h'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_dependent.dependent_name

		'_phasing_set_refln.index_k'

		'_phasing_set_refln.index_l'


_item_type.code		int

_item_sub_category.id	'miller_index'


save__phasing_set_refln.index_k.

_item_description.description

;              
Miller index k of the reflection.
;


_item.name		'_phasing_set_refln.index_k'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_dependent.dependent_name

		'_phasing_set_refln.index_h'

		'_phasing_set_refln.index_l'


_item_type.code		int

_item_sub_category.id	'miller_index'


save__phasing_set_refln.index_l.

_item_description.description

;              
Miller index l of the reflection.
;


_item.name		'_phasing_set_refln.index_l'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_dependent.dependent_name

		'_phasing_set_refln.index_h'

		'_phasing_set_refln.index_k'


_item_type.code		int

_item_sub_category.id	'miller_index'


save__phasing_set_refln.set_id.

_item_description.description

;              
This data item is a pointer to _phasing_set.id in the
               PHASING_SET category.
;


_item.name		'_phasing_set_refln.set_id'

_item.mandatory_code	yes


save__publ.contact_author.

_item_description.description

;              
The name and address of the author submitting the manuscript and
               data block. This is the person contacted by the journal editorial
               staff.
;


_item.name		'_publ.contact_author'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_contact_author'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case

;                                 
Professor Dr. J.U. Blogs
                                  Department of Structural Chemistry
                                  RRDD Institute of Technology
                                  Building #6-M57
                                  Highho Street
                                  Citytown   64664
                                  COUNTRYHERE
;



save__publ.contact_author_email.

_item_description.description

;              
Email address in a form recognisable to international networks.
;


_item.name		'_publ.contact_author_email'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_contact_author_email'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char

loop_

	_item_examples.case

		'name@host.domain.country'

		'uur5@banjo.bitnet'



save__publ.contact_author_fax.

_item_description.description

;              
Facsimile telephone number with international code in
               parentheses.
;


_item.name		'_publ.contact_author_fax'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_contact_author_fax'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char

_item_examples.case	'(12) 34 947 7334'


save__publ.contact_author_phone.

_item_description.description

;              
Telephone number with international code in parentheses and any
               extension number preceded by 'ext'.
;


_item.name		'_publ.contact_author_phone'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_contact_author_phone'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char

_item_examples.case	'(12) 34 947 7330 ext 5543'


save__publ.contact_letter.

_item_description.description

;              
A letter submitted to the journal editor by the contact author.
;


_item.name		'_publ.contact_letter'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_contact_letter'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__publ.entry_id.

_item_description.description

;              
This data item is a pointer to _entry.id in the ENTRY category.
;


_item.name		'_publ.entry_id'

_item.mandatory_code	yes


save__publ.manuscript_creation.

_item_description.description

;              
A description of the word processor package and computer used to
               create the word processed manuscript stored as
               _publ_manuscript_processed.
;


_item.name		'_publ.manuscript_creation'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_manuscript_creation'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'Tex file created by FrameMaker on a Sun 3/280'


save__publ.manuscript_processed.

_item_description.description

;              
The full manuscript of a paper (excluding possibly the figures
               and the tables) output in ASCII characters from a word processor.
               Information about the generation of this data item must be
               specified in the data item _publ_manuscript_creation.
;


_item.name		'_publ.manuscript_processed'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_manuscript_processed'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__publ.manuscript_text.

_item_description.description

;              
The full manuscript of a paper (excluding figures and possibly
               the tables) output as standard ASCII text.
;


_item.name		'_publ.manuscript_text'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_manuscript_text'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__publ.requested_coeditor_name.

_item_description.description

;              
The Co-editor's name requested to process the submitted
               manuscript.
;


_item.name		'_publ.requested_coeditor_name'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_requested_coeditor_name'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__publ.requested_journal.

_item_description.description

;              
The journal's name requested for publication.
;


_item.name		'_publ.requested_journal'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_requested_journal'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char


save__publ.section_abstract.

_item_description.description

;              
The abstract section of a manuscript if the manuscript is
               submitted in parts. As an alternative see _publ.manuscript_text
               and _publ_manuscript_processed.
;


_item.name		'_publ.section_abstract'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_section_abstract'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__publ.section_acknowledgements.

_item_description.description

;              
The acknowledgements section of a manuscript if the manuscript is
               submitted in parts. As an alternative see _publ.manuscript_text
               and _publ_manuscript_processed.
;


_item.name		'_publ.section_acknowledgements'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_section_acknowledgements'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__publ.section_comment.

_item_description.description

;              
The comment section of a manuscript if the manuscript is
               submitted in parts. As an alternative see _publ.manuscript_text
               and _publ_manuscript_processed.
;


_item.name		'_publ.section_comment'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_section_comment'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__publ.section_discussion.

_item_description.description

;              
The discussion section of a manuscript if the manuscript is
               submitted in parts. As an alternative see _publ.manuscript_text
               and _publ_manuscript_processed.
;


_item.name		'_publ.section_discussion'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_section_discussion'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__publ.section_experimental.

_item_description.description

;              
The experimental section of a manuscript if the manuscript is
               submitted in parts. As an alternative see _publ.manuscript_text
               and _publ_manuscript_processed.
               The _publ.section_exptl_prep and _publ.section_exptl_refinement
               items are preferred for separating the chemical preparation and
               refinement aspects of the experimental description.
;


_item.name		'_publ.section_experimental'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_section_experimental'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__publ.section_exptl_prep.

_item_description.description

;              
The experimental preparation section of a manuscript if the
               manuscript is submitted in parts. As an alternative see
               _publ.manuscript_text and _publ_manuscript_processed.
;


_item.name		'_publ.section_exptl_prep'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_section_exptl_prep'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__publ.section_exptl_refinement.

_item_description.description

;              
The experimental refinement section of a manuscript if the
               manuscript is submitted in parts. As an alternative see
               _publ.manuscript_text and _publ_manuscript_processed.
;


_item.name		'_publ.section_exptl_refinement'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_section_exptl_refinement'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__publ.section_figure_captions.

_item_description.description

;              
The figure captions section of a manuscript if the manuscript is
               submitted in parts. As an alternative see _publ.manuscript_text
               and _publ_manuscript_processed.
;


_item.name		'_publ.section_figure_captions'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_section_figure_captions'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__publ.section_introduction.

_item_description.description

;              
The introduction section of a manuscript if the manuscript is
               submitted in parts. As an alternative see _publ.manuscript_text
               and _publ_manuscript_processed.
;


_item.name		'_publ.section_introduction'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_section_introduction'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__publ.section_references.

_item_description.description

;              
The references section of a manuscript if the manuscript is
               submitted in parts. As an alternative see _publ.manuscript_text
               and _publ_manuscript_processed.
;


_item.name		'_publ.section_references'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_section_references'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__publ.section_table_legends.

_item_description.description

;              
The table legends captions section of a manuscript if the
               manuscript is submitted in parts. As an alternative see
               _publ.manuscript_text and _publ_manuscript_processed.
;


_item.name		'_publ.section_table_legends'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_section_table_legends'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__publ.section_title.

_item_description.description

;              
The title section of a manuscript if the manuscript is submitted
               in parts. As an alternative see _publ.manuscript_text and
               _publ_manuscript_processed.
;


_item.name		'_publ.section_title'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_section_title'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__publ_author.address.

_item_description.description

;              
The address of a publication author. If there is more than one
               author this will be looped with _publ_author_name.
;


_item.name		'_publ_author.address'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_author_address'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case

;                                 
Department
                                  Institute
                                  Street
                                  City and postcode
                                  COUNTRY
;



save__publ_author.name.

_item_description.description

;              
The name of a publication author. If there are multiple authors
               they will be looped with _publ_author_address. The family name(s)
               followed by a comma, precedes the first names or initials.
;


_item.name		'_publ_author.name'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_aliases.alias_name	'_publ_author_name'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char

loop_

	_item_examples.case

		'Bleary, Percival R.'

		"O'Neil, F.K."

		'Van den Bossche, G.'

		'Yang, D.-L.'

		'Simonov, Yu.A'



save__publ_manuscript_incl.entry_id.

_item_description.description

;              
This data item is a pointer to _entry.id in the ENTRY category.
;


_item.name		'_publ_manuscript_incl.entry_id'

_item.mandatory_code	yes


save__publ_manuscript_incl.extra_defn.

_item_description.description

;              
Specifies whether or not the extra information being included
               into a manuscript is a standard definition.
;


_item.name		'_publ_manuscript_incl.extra_defn'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_manuscript_incl_extra_defn'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char

loop_

	_item_examples.case

		'yes'

		'no'



save__publ_manuscript_incl.extra_info.

_item_description.description

;              
Specifies the reason for including extra information into a
               manuscript.
;


_item.name		'_publ_manuscript_incl.extra_info'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_manuscript_incl_extra_info'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

loop_

	_item_examples.case

		'to emphasise very special sites'

		'rare material from unusual source'

		'the limited data is a problem here'

		'a new data quantity needed here'



save__publ_manuscript_incl.extra_item.

_item_description.description

;              
Specifies the name of a data item used to include extra
               information into a manuscript.  Note that
               _publ_manuscript_incl.extra_item names MUST be enclosed in single
               quotes.
;


_item.name		'_publ_manuscript_incl.extra_item'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_publ_manuscript_incl_extra_item'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		char

loop_

	_item_examples.case

		'_atom_site_symmetry_multiplicity'

		'_chemical_compound_source'

		'_reflns_d_resolution_high'

		'_crystal_magnetic_permeability'



save__refine.B_iso_max.

_item_description.description

;              
The maximum value for isotropic B value (temperature factors)
               found in the coordinate set.
;


_item.name		'_refine.B_iso_max'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float

_item_units.code	'angstroms_squared'


save__refine.B_iso_min.

_item_description.description

;              
The minimum value for isotropic B value (temperature factors)
               found in the coordinate set.
;


_item.name		'_refine.B_iso_min'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float

_item_units.code	'angstroms_squared'


save__refine.details.

_item_description.description

;              
Description of special aspects of the refinement process.
;


_item.name		'_refine.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_special_details'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__refine.diff_density_max.

_item_description.description

;              
The maximum value of the electron density in the final difference
               Fourier map.
;


_item.name		'_refine.diff_density_max'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_diff_density_max'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_related.related_name	'_refine.diff_density_max_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'electrons_per_angstroms_cubed'


save__refine.diff_density_max_esd.

_item_description.description

;              
The estimated standard deviation of _refine.diff_density_max.
;


_item.name		'_refine.diff_density_max_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_related.related_name	'_refine.diff_density_max'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'electrons_per_angstroms_cubed'


save__refine.diff_density_min.

_item_description.description

;              
The minimum value of the electron density in the final difference
               Fourier map.
;


_item.name		'_refine.diff_density_min'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_diff_density_min'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_related.related_name	'_refine.diff_density_min_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'electrons_per_angstroms_cubed'


save__refine.diff_density_min_esd.

_item_description.description

;              
The estimated standard deviation of _refine.diff_density_min.
;


_item.name		'_refine.diff_density_min_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_related.related_name	'_refine.diff_density_min'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'electrons_per_angstroms_cubed'


save__refine.diff_density_rms.

_item_description.description

;              
The root-mean-square-deviation of the electron density in the
               final difference Fourier map. This value is measured with respect
               to the arithmetic mean density, and is derived from summations
               over each grid point in the asymmetric unit of the cell. This
               quantity is useful for assessing the significance of the values
               of _refine.diff_density_min and _refine.diff_density_max, and
               also for defining suitable contour levels.
;


_item.name		'_refine.diff_density_rms'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_diff_density_rms'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_related.related_name	'_refine.diff_density_rms_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'electrons_per_angstroms_cubed'


save__refine.diff_density_rms_esd.

_item_description.description

;              
The estimated standard deviation of _refine.diff_density_rms.
;


_item.name		'_refine.diff_density_rms_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_related.related_name	'_refine.diff_density_rms'

_item_related.function_code	'associated_value'

_item_type.code		float

_item_units.code	'electrons_per_angstroms_cubed'


save__refine.entry_id.

_item_description.description

;              
This data item is a pointer to _entry.id in the ENTRY category.
;


_item.name		'_refine.entry_id'

_item.mandatory_code	yes


save__refine.ls_abs_structure_details.

_item_description.description

;              
The nature of the absolute structure and how it was determined.
               For example, to describe the nature of the Friedel data used.
;


_item.name		'_refine.ls_abs_structure_details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_abs_structure_details'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__refine.ls_abs_structure_Flack.

_item_description.description

;              
This measure of absolute structure (enantiomorph or polarity) as
               defined by Flack.

               Ref:  Flack, H D (1983). Acta Cryst. A39, 876-881.
;


_item.name		'_refine.ls_abs_structure_Flack'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_abs_structure_Flack'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		1.0
		1.0

		1.0
		0.0

		0.0
		0.0


_item_related.related_name	'_refine.ls_abs_structure_Flack_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd


save__refine.ls_abs_structure_Flack_esd.

_item_description.description

;              
The estimated standard deviation of
               _refine.ls_abs_structure_Flack.
;


_item.name		'_refine.ls_abs_structure_Flack_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_related.related_name	'_refine.ls_abs_structure_Flack'

_item_related.function_code	'associated_value'

_item_type.code		float


save__refine.ls_abs_structure_Rogers.

_item_description.description

;              
The measure of absolute structure (enantiomorph or polarity) as
               defined by Rogers.

               Ref:  Rogers, D (1981). Acta Cryst. A37, 734-741.
;


_item.name		'_refine.ls_abs_structure_Rogers'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_abs_structure_Rogers'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_related.related_name	'_refine.ls_abs_structure_Rogers_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd


save__refine.ls_abs_structure_Rogers_esd.

_item_description.description

;              
The estimated standard deviation of
               _refine.ls_abs_structure_Rogers.
;


_item.name		'_refine.ls_abs_structure_Rogers_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_related.related_name	'_refine.ls_abs_structure_Rogers'

_item_related.function_code	'associated_value'

_item_type.code		float


save__refine.ls_extinction_coef.

_item_description.description

;              
The extinction coefficient used to calculate the correction
               factor applied to the structure-factor data. The nature of the
               extinction coefficient is given in the definitions of
               _refine.ls_extinction_expression and
               _refine.ls_extinction_method.  For the 'Zachariasen' method it
               will be the r* value; for the 'B-C type 1 isotropic' method it is
               the 'g' value, and for 'B-C type 2 isotropic' corrections it is
               the 'rho' value. Note that the magnitude of these values is
               usually of the order of 10000.
;


_item.name		'_refine.ls_extinction_coef'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_extinction_coef'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_related.related_name	'_refine.ls_extinction_coef_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd

_item_examples.case	3472(52)

_item_examples.detail	'Zachariasen coefficient r* = 0.347(5) E04'


save__refine.ls_extinction_coef_esd.

_item_description.description

;              
The estimated standard deviation of _refine.ls_extinction_coef.
;


_item.name		'_refine.ls_extinction_coef_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_related.related_name	'_refine.ls_extinction_coef'

_item_related.function_code	'associated_value'

_item_type.code		float


save__refine.ls_extinction_expression.

_item_description.description

;              
A description or reference of the extinction correction equation
               used to apply the data item _refine.ls_extinction_coef. This
               information must be sufficient to reproduce the extinction
               correction factors applied to the structure factors.
;


_item.name		'_refine.ls_extinction_expression'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_extinction_expression'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case

;                                 
Equation (22) p292 "Crystallographic
                                  Computing" Munksgaard 1970
;



save__refine.ls_extinction_method.

_item_description.description

;              
A description of the extinction correction method applied with
               the data item _refine.ls_extinction_coef. This description should
               include information about the correction method, either
               'Becker-Coppens' or 'Zachariasen'  The latter is sometimes
               referred to as the 'Larson' method even though it employs
               Zachariasen's formula.

               The Becker-Coppens procedure is referred to as 'type 1' when
               correcting secondary extinction dominated by the mosaic spread;
               as 'type 2' when secondary extinction is dominated by particle
               size and includes a primary extinction component; and as 'mixed'
               when there is a mixture of types 1 and 2.

               For the Becker-Coppens method it is also necessary to set the
               mosaic distribution as either 'Gaussian' or 'Lorentzian'; and the
               nature of the extinction as 'isotropic' or 'anisotropic'.  Note
               that if either the 'mixed' or 'anisotropic' corrections are
               applied the multiple coefficients cannot be contained in
               *_extinction_coef and must be listed in _refine.details.

               Ref:  Becker, P J and Coppens, P (1974). Acta Cryst. A30,
                     129-153.
                     Zachariasen, W H (1967). Acta Cryst. 23, 558- 564.
                     Larson, A C  (1967). Acta Cryst. 23, 664-665.
;


_item.name		'_refine.ls_extinction_method'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_extinction_method'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	'Zachariasen'

_item_type.code		text

_item_examples.case	'B-C type 2 Gaussian isotropic'


save__refine.ls_goodness_of_fit_all.

_item_description.description

;              
The least-squares goodness-of-fit parameter S for all data,
               after the final cycle of refinement. Ideally, account should be
               taken of parameters restrained in the least squares.  See also
               the definition of _refine.ls_restrained_S_all.

                   {  sum | w | Y(obs) - Y(calc) |^2^ |  }^1/2^
               S = { ----------------------------------- }
                   {            Nref - Nparam            }

               Y(obs)  = the observed coefficients
                         (see _refine.ls_structure_factor_coef)
               Y(calc) = the calculated coefficients
                         (see _refine.ls_structure_factor_coef)
               w       = the least-squares reflection weight
                         [1/(e.s.d. squared)]

               Nref   = the number of reflections used in the refinement
               Nparam = the number of refined parameters

               sum is taken over the specified reflection data
;


_item.name		'_refine.ls_goodness_of_fit_all'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_goodness_of_fit_all'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_refine.ls_goodness_of_fit_all_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd


save__refine.ls_goodness_of_fit_all_esd.

_item_description.description

;              
The estimated standard deviation of
               _refine.ls_goodness_of_fit_all.
;


_item.name		'_refine.ls_goodness_of_fit_all_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_related.related_name	'_refine.ls_goodness_of_fit_all'

_item_related.function_code	'associated_value'

_item_type.code		float


save__refine.ls_goodness_of_fit_obs.

_item_description.description

;              
The least-squares goodness-of-fit parameter S for reflection data
               classified as 'observed' (see _reflns_observed_criterion), after
               the final cycle of refinement. Ideally, account should be taken
               of parameters restrained in the least squares.  See also the
               definition of _refine.ls_restrained_S_obs.

                   {  sum | w | Y(obs) - Y(calc) |^2^ |  }^1/2^
               S = { ----------------------------------- }
                   {            Nref - Nparam            }

               Y(obs)  = the observed coefficients
                         (see _refine.ls_structure_factor_coef)
               Y(calc) = the calculated coefficients
                         (see _refine.ls_structure_factor_coef)
               w       = the least-squares reflection weight
                         [1/(e.s.d. squared)]

               Nref   = the number of reflections used in the refinement
               Nparam = the number of refined parameters

               sum is taken over the specified reflection data
;


_item.name		'_refine.ls_goodness_of_fit_obs'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_goodness_of_fit_obs'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_refine.ls_goodness_of_fit_obs_esd'

_item_related.function_code	'associated_esd'

_item_type.code		float

_item_type_conditions.code	esd


save__refine.ls_goodness_of_fit_obs_esd.

_item_description.description

;              
The estimated standard deviation of
               _refine.ls_goodness_of_fit_obs.
;


_item.name		'_refine.ls_goodness_of_fit_obs_esd'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	0.0

_item_related.related_name	'_refine.ls_goodness_of_fit_obs'

_item_related.function_code	'associated_value'

_item_type.code		float


save__refine.ls_hydrogen_treatment.

_item_description.description

;              
Treatment of hydrogen atoms in the least-squares refinement.
;


_item.name		'_refine.ls_hydrogen_treatment'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_hydrogen_treatment'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	undef

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		refall
		'refined all H parameters'

		refxyz
		'refined H coordinates only'

		refU
		'refined H U only'

		noref
		'no refinement of H parameters'

		undef
		'not defined'



save__refine.ls_matrix_type.

_item_description.description

;              
Type of matrix used to accumulate the least-squares derivatives.
;


_item.name		'_refine.ls_matrix_type'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_matrix_type'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	full

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		full
		'full'

		fullcycle
		'full with fixed elements per cycle'

		atomblock
		'block diagonal per atom'

		userblock
		'user-defined blocks'

		diagonal
		'diagonal elements only'

		sparse
		'selected elements only'



save__refine.ls_number_constraints.

_item_description.description

;              
The number of constrained (non-refined or dependent) parameters
               in the least-squares process. These may be due to symmetry or any
               other constraint process (e.g. rigid-body refinement). See also
               _atom_site.constraints and _atom_site_refinement_flags. A general
               description of constraints may appear in _refine.details.
;


_item.name		'_refine.ls_number_constraints'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_number_constraints'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	0

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__refine.ls_number_parameters.

_item_description.description

;              
The number of parameters refined in the least-squares process.
               If possible this number should include some contribution from the
               restrained parameters.The restrained parameters are distinct from
               the constrained parameters (where one or more parameters are
               linearly dependent on the refined value of another). Least-
               squares restraints often depend on geometry or energy 
               considerations and this makes their direct contribution to this
               number, and to the goodness-of-fit calculation, difficult to 
               assess.
;


_item.name		'_refine.ls_number_parameters'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_number_parameters'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__refine.ls_number_reflns_all.

_item_description.description

;              
The number of reflections that satisfy the resolution limits
               established by _refine.ls_d_res_high and _refine.ls_d_res_low.
;


_item.name		'_refine.ls_number_reflns_all'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__refine.ls_number_reflns_obs.

_item_description.description

;              
The number of reflections that satisfy the resolution limits
               established by _refine.ls_d_res_high and _refine.ls_d_res_low,
               that were flagged as observed (see _reflns.observed_criterion),
               and that were included in the refinement.
;


_item.name		'_refine.ls_number_reflns_obs'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_number_reflns'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__refine.ls_number_reflns_R_free.

_item_description.description

;              
The number of reflections that satisfy the resolution limits
               established by _refine.ls_d_res_high and _refine.ls_d_res_low,
               that were flagged as observed (see _reflns.observed_criterion),
               but that were excluded from refinement (see
               _reflns.R_free_details) so as to be included in the calculation
               of a "free" R-factor.
;


_item.name		'_refine.ls_number_reflns_R_free'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__refine.ls_number_restraints.

_item_description.description

;              
The number of restrained parameters. These are parameters which
               are not directly dependent on another refined parameter. Often
               restrained parameters involve geometry or energy dependencies.
               See also _atom_site.constraints and _atom_site_refinement_flags.
               A general description of refinement constraints may appear in
               _refine.details.
;


_item.name		'_refine.ls_number_restraints'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_number_restraints'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__refine.ls_R_factor_all.

_item_description.description

;              
Residual factor R for all reflections that satisfy the resolution
               limits established by _refine.ls_d_res_high and
               _refine.ls_d_res_low.

                   sum | F(obs) - F(calc) |
               R = ------------------------
                        sum | F(obs) |

               F(obs)  = the observed structure factor amplitudes
               F(calc) = the calculated structure factor amplitudes

               sum is taken over the specified reflection data
;


_item.name		'_refine.ls_R_factor_all'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_R_factor_all'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_refine.ls_wR_factor_all'

_item_related.function_code	'alternate'

_item_type.code		float


save__refine.ls_R_factor_obs.

_item_description.description

;              
Residual factor R for reflections that satisfy the resolution
               limits established by _refine.ls_d_res_high and
               _refine.ls_d_res_low, that were flagged as observed (see
               _reflns.observed_criterion), and that were included in the
               refinement.

                   sum | F(obs) - F(calc) |
               R = ------------------------
                        sum | F(obs) |

               F(obs)  = the observed structure factor amplitudes
               F(calc) = the calculated structure factor amplitudes

               sum is taken over the specified reflection data
;


_item.name		'_refine.ls_R_factor_obs'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_R_factor_obs'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_refine.ls_wR_factor_obs'

_item_related.function_code	'alternate'

_item_type.code		float


save__refine.ls_R_factor_R_free.

_item_description.description

;              
Residual factor R for reflections that satisfy the resolution
               limits established by _refine.ls_d_res_high and
               _refine.ls_d_res_low, that were flagged as observed (see
               _reflns.observed_criterion), but that were excluded from
               refinement (see _reflns.R_free_details) so as to be included in
               the calculation of a "free" R-factor.

                   sum | F(obs) - F(calc) |
               R = ------------------------
                        sum | F(obs) |

               F(obs)  = the observed structure factor amplitudes
               F(calc) = the calculated structure factor amplitudes

               sum is taken over the specified reflection data
;


_item.name		'_refine.ls_R_factor_R_free'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_refine.ls_wR_factor_R_free'

_item_related.function_code	'alternate'

_item_type.code		float


save__refine.ls_restrained_S_all.

_item_description.description

;              
The least-squares goodness-of-fit parameter S' for all reflection
               data, after the final cycle of least squares. This parameter
               explicitly includes the restraints applied in the least-squares
               process.See also the definition of
               _refine.ls_goodness_of_fit_all.

                    {  sum  | w  * | Y(obs)  - Y(calc) |^2^ |  }^1/2^
                     + sumr | wr * | P(calc) - P(targ) |^2^ |  }
               S' = { ---------------------------------------- }
                    {          Nref + Nrestr - Nparam          }

               Y(obs)  = the observed coefficients
                         (see _refine.ls_structure_factor_coef)
               Y(calc) = the observed coefficients
                         (see _refine.ls_structure_factor_coef)
               w       = the least-squares reflection weight
                         [1/(e.s.d. squared)]

               P(calc) = the calculated restraint values
               P(targ) = the target restraint values
               wr      = the restraint weight

               Nref    = the number of reflections used in the refinement
                         (see _refine.ls_number_reflns
               Nrestr  = the number of restraints
                         (see _refine.ls_number_restraints)
               Nparam  = the number of refined parameters
                         (see _refine.ls_number_parameters)

               sum  is taken over the specified reflection data
               sumr is taken over the restraint data
;


_item.name		'_refine.ls_restrained_S_all'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_restrained_S_all'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__refine.ls_restrained_S_obs.

_item_description.description

;              
The least-squares goodness-of-fit parameter S' for reflection
               data classified as observed (see _reflns_observed_criterion)
               after the final cycle of least squares. This parameter explicitly
               includes the restraints applied in the least-squares process. See
               also the definition of _refine.ls_goodness_of_fit_obs.


                    {  sum  | w  * | Y(obs)  - Y(calc) |^2^ | }^1/2^
                     + sumr | wr * | P(calc) - P(targ) |^2^ | }
               S' = { --------------------------------------- }
                    {          Nref + Nrestr - Nparam         }

               Y(obs)  = the observed coefficients
                         (see _refine.ls_structure_factor_coef)
               Y(calc) = the observed coefficients
                         (see _refine.ls_structure_factor_coef)
               w       = the least-squares reflection weight
                         [1/(e.s.d. squared)]

               P(calc) = the calculated restraint values
               P(targ) = the target restraint values
               wr      = the restraint weight

               Nref    = the number of reflections used in the refinement
                         (see _refine.ls_number_reflns
               Nrestr  = the number of restraints
                         (see _refine.ls_number_restraints)
               Nparam  = the number of refined parameters
                         (see _refine.ls_number_parameters)

               sum  is taken over the specified reflection data
               sumr is taken over the restraint data
;


_item.name		'_refine.ls_restrained_S_obs'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_restrained_S_obs'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__refine.ls_shift_over_esd_max.

_item_description.description

;              
The largest ratio of the final least-squares parameter shift
               divided by the final estimated standard deviation
;


_item.name		'_refine.ls_shift_over_esd_max'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_shift/esd_max'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__refine.ls_shift_over_esd_mean.

_item_description.description

;              
The average ratio of the final least-squares parameter shift
               divided by the final estimated standard deviation
;


_item.name		'_refine.ls_shift_over_esd_mean'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_shift/esd_mean'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__refine.ls_structure_factor_coef.

_item_description.description

;              
Structure-factor coefficient |F|, F^2^ or I, used in the least-
               squares refinement process.
;


_item.name		'_refine.ls_structure_factor_coef'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_structure_factor_coef'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	F

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		Inet
		'net intensity'

		Fsqd
		'structure factor squared'

		F
		'structure factor magnitude'



save__refine.ls_weighting_details.

_item_description.description

;              
A description of special aspects of the weighting scheme used
               in least-squares refinement. Used to describe the weighting
               when the value of _refine.ls_weighting_scheme is specified
               as 'calc'.
;


_item.name		'_refine.ls_weighting_details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case

;                                 
Sigdel model of Konnert-Hendrickson:
                                  Sigdel =
                                  Afsig +  Bfsig*(sin(theta)/lambda-1/6)
                                  Afsig = 22.0, Bfsig = 150.0
                                    at the beginning of refinement.
                                  Afsig = 16.0, Bfsig =  60.0
                                    at the end of refinement.
;



save__refine.ls_weighting_scheme.

_item_description.description

;              
The weighting scheme applied in the least-squares process. The
               standard code may be followed by a description of the weight.
;


_item.name		'_refine.ls_weighting_scheme'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_weighting_scheme'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	sigma

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		sigma
		"based on measured e.s.d.'s"

		unit
		'unit or no weights applied'

		calc
		'calculated weights applied'



save__refine.ls_wR_factor_all.

_item_description.description

;              
Weighted residual factor wR for all reflections that satisfy the
               resolution limits established by _refine.ls_d_res_high and
               _refine.ls_d_res_low.

                    { sum | w * | Y(obs) - Y(calc) |^2^ | }^1/2^
               wR = { ----------------------------------- }
                    {       sum | w * Y(calc)^2^ |        }

               Y(obs)  = the observed amplitude specified by
                         _refine.ls_structure_factor_coef
               Y(calc) = the calculated amplitude specified by
                         _refine.ls_structure_factor_coef
               w       = the least squares weight

               sum is taken over the specified reflection data
;


_item.name		'_refine.ls_wR_factor_all'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_wR_factor_all'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_refine.ls_R_factor_all'

_item_related.function_code	'alternate'

_item_type.code		float


save__refine.ls_wR_factor_obs.

_item_description.description

;              
Weighted residual factor wR for reflections that satisfy the
               resolution limits established by _refine.ls_d_res_high and
               _refine.ls_d_res_low, that were flagged as observed (see
               _reflns.observed_criterion), and that were included in the
               refinement.

                    { sum | w * | Y(obs) - Y(calc) |^2^ | }^1/2^
               wR = { ----------------------------------- }
                    {       sum | w * Y(calc)^2^ |        }

               Y(obs)  = the observed amplitude specified by
                         _refine.ls_structure_factor_coef
               Y(calc) = the calculated amplitude specified by
                         _refine.ls_structure_factor_coef
               w       = the least squares weight

               sum is taken over the specified reflection data
;


_item.name		'_refine.ls_wR_factor_obs'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refine_ls_wR_factor_obs'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_refine.ls_R_factor_obs'

_item_related.function_code	'alternate'

_item_type.code		float


save__refine.ls_wR_factor_R_free.

_item_description.description

;              
Weighted residual factor wR for reflections that satisfy the
               resolution limits established by _refine.ls_d_res_high and
               _refine.ls_d_res_low, that were flagged as observed (see
               _reflns.observed_criterion), but that were excluded from
               refinement (see _reflns.R_free_details) so as to be included in
               the calculation of a "free" R-factor.

                    { sum | w * | Y(obs) - Y(calc) |^2^ | }^1/2^
               wR = { ----------------------------------- }
                    {       sum | w * Y(calc)^2^ |        }

               Y(obs)  = the observed amplitude specified by
                         _refine.ls_structure_factor_coef
               Y(calc) = the calculated amplitude specified by
                         _refine.ls_structure_factor_coef
               w       = the least squares weight

               sum is taken over the specified reflection data
;


_item.name		'_refine.ls_wR_factor_R_free'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_refine.ls_R_factor_R_free'

_item_related.function_code	'alternate'

_item_type.code		float


save__refine.occupancy_max.

_item_description.description

;              
The maximum value for occupancy found in the coordinate set.
;


_item.name		'_refine.occupancy_max'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	1.0

loop_

	_item_range.maximum
	_item_range.minimum

		1.0
		1.0

		1.0
		0.0

		0.0
		0.0


_item_type.code		float


save__refine.occupancy_min.

_item_description.description

;              
The minimum value for occupancy found in the coordinate set.
;


_item.name		'_refine.occupancy_min'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_default.value	1.0

loop_

	_item_range.maximum
	_item_range.minimum

		1.0
		1.0

		1.0
		0.0

		0.0
		0.0


_item_type.code		float


save__refine_b_iso.class.

_item_description.description

;              
A class of atoms treated similarly for isotropic B (temperature)
               factor refinement.
;


_item.name		'_refine_b_iso.class'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		text

loop_

	_item_examples.case

		'all'

		'protein'

		'solvent'

		'sugar-phosphate backbone'



save__refine_b_iso.details.

_item_description.description

;              
A description of special aspects of the isotropic B (temperature)
               factor refinement for the class of atoms described in
               _refine_b_iso.class.
;


_item.name		'_refine_b_iso.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case

;                                 
The temperature factors of atoms in the side
                                  chain of Arg 92 were held fixed due to
                                  unstable behavior in refinement.
;



save__refine_b_iso.treatment.

_item_description.description

;              
The treatment of isotropic B (temperature) factor refinement for
               a class of atoms defined in _refine_b_iso.class.
;


_item.name		'_refine_b_iso.treatment'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		ucode

loop_

	_item_enumeration.value

		fixed

		isotropic

		anisotropic



save__refine_b_iso.value.

_item_description.description

;              
The value of the isotropic B (temperature) factor assigned to a
               class of atoms defined in _refine_b_iso.class.  Meaningful only
               for atoms with fixed isotropic B (temperature) factors.
;


_item.name		'_refine_b_iso.value'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float

_item_units.code	'angstroms_squared'


save__refine_hist.cycle_id.

_item_description.description

;              
The value of refine_hist.cycle_id must uniquely identify a record
               in the REFINE_HIST list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


_item.name		'_refine_hist.cycle_id'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		char


save__refine_hist.d_res_high.

_item_description.description

;              
The highest resolution for the interplanar spacing in the
               reflection data for this cycle of refinement.
;


_item.name		'_refine_hist.d_res_high'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__refine_hist.d_res_low.

_item_description.description

;              
The lowest resolution for the interplanar spacing in the
               reflection data for this cycle of refinement.
;


_item.name		'_refine_hist.d_res_low'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__refine_hist.details.

_item_description.description

;              
Description of special aspects of this cycle of the refinement
               process.
;


_item.name		'_refine_hist.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case

;                                 
Residues 13-17 fit and added to model;
                                  substantial rebuilding of loop containing
                                  residues 43-48;  addition of first atoms to
                                  solvent model; ten cycles of Prolsq
                                  refinement.
;



save__refine_hist.number_atoms_solvent.

_item_description.description

;              
The number of solvent atoms that were included in the model at
               this cycle of the refinement.
;


_item.name		'_refine_hist.number_atoms_solvent'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__refine_hist.number_atoms_total.

_item_description.description

;              
The total number of atoms that were included in the model at
               this cycle of the refinement.
;


_item.name		'_refine_hist.number_atoms_total'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__refine_hist.number_reflns_obs.

_item_description.description

;              
The number of reflections that were included in this cycle of
               the refinement.
;


_item.name		'_refine_hist.number_reflns_obs'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__refine_hist.R_factor_obs.

_item_description.description

;              
Residual factor R for reflections that were included in the
               this cycle of the refinement.

                   sum | F(obs) - F(calc) |
               R = ------------------------
                        sum | F(obs) |

               F(obs)  = the observed structure factor amplitudes
               F(calc) = the calculated structure factor amplitudes

               sum is taken over the specified reflection data
;


_item.name		'_refine_hist.R_factor_obs'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__refine_ls_restr.criterion.

_item_description.description

;              
A criterion used to define a parameter value that deviates
               significantly from its ideal value in the model obtained by
               restrained least-squares refinement.
;


_item.name		'_refine_ls_restr.criterion'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case	'> 3\s'


save__refine_ls_restr.dev_ideal.

_item_description.description

;              
For the given parameter type, the root-mean-square deviation
               between the ideal values used as restraints in the least-squares
               refinement and the values obtained by refinement.  For instance,
               bond distances may deviate by 0.018 \%A (rms) from ideal values
               in current model.
;


_item.name		'_refine_ls_restr.dev_ideal'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__refine_ls_restr.dev_ideal_target.

_item_description.description

;              
For the given parameter type, the target root-mean-square
               deviation between the ideal values used as restraints in the
               least-squares refinement and the values obtained by refinement.
;


_item.name		'_refine_ls_restr.dev_ideal_target'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__refine_ls_restr.number.

_item_description.description

;              
The number parameters of this type subjected to restraint in
               least-squares refinement.
;


_item.name		'_refine_ls_restr.number'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__refine_ls_restr.rejects.

_item_description.description

;              
The number of parameters of this type that deviate from ideal
               values by more than the amount defined in
               _refine_ls_restr.criterion in the model obtained by restrained
               least-squares refinement.
;


_item.name		'_refine_ls_restr.rejects'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__refine_ls_restr.type.

_item_description.description

;              
The type of the parameter being restrained.

               An explicit set of data values are provided for programs Protin/
               Prolsq (beginning with p_) and X-plor (beginning with x_).
               As computer programs will evolve, these data values are given
               as examples, and not as an enumeration list.  Computer programs
               converting a data block to a refinement table will expect the
               exact form of the data values given here to be used.
;


_item.name		'_refine_ls_restr.type'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		char

loop_

	_item_examples.case
	_item_examples.detail

		'p_bond_d'
		'bond distance'

		'p_angle_d'
		'bond angle expressed as a distance'

		'p_planar_d'
		'planar 1,4 distance'

		'p_xhbond_d'
		'x-h bond distance'

		'p_xhangle_d'
		'x-h bond angle expressed as a distance'

		'p_hydrog_d'
		'hydrogen distance'

		'p_special_d'
		'special distance'

		'p_planar'
		'planes'

		'p_chiral'
		'chiral centers'

		'p_singtor_nbd'
		'single-torsion non-bonded contact'

		'p_multtor_nbd'
		'multiple-torsion non-bonded contact'

		'p_xyhbond_nbd'
		'possible (x....y) hydrogen-bond'

		'p_xhyhbond_nbd'
		'possible (x-h..y) hydrogen-bond'

		'p_special_tor'
		'special torsion angle'

		'p_planar_tor'
		'planar torsion angle'

		'p_staggered_tor'
		'staggered torsion angle'

		'p_orthonormal_tor'
		'orthonormal torsion angle'

		'p_mcbond_it'
		'main-chain bond isotropic thermal factor'

		'p_mcangle_it'
		'main-chain angle isotropic thermal factor'

		'p_scbond_it'
		'side-chain bond isotropic thermal factor'

		'p_scangle_it'
		'side-chain angle isotropic thermal factor'

		'p_xhbond_it'
		'x-h bond isotropic thermal factor'

		'p_xhangle_it'
		'x-h angle isotropic thermal factor'

		'p_special_it'
		'special isotropic thermal factor'



save__refine_ls_shell.d_res_high.

_item_description.description

;              
The highest resolution for the interplanar spacing in the
               reflection data in this shell.  These is the largest d value.
;


_item.name		'_refine_ls_shell.d_res_high'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__refine_ls_shell.d_res_low.

_item_description.description

;              
The lowest resolution for the interplanar spacing in the
               reflection data in this shell.  This is the smallest d value.
;


_item.name		'_refine_ls_shell.d_res_low'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__refine_ls_shell.number_reflns_all.

_item_description.description

;              
The total number of reflections in this shell.
;


_item.name		'_refine_ls_shell.number_reflns_all'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__refine_ls_shell.number_reflns_obs.

_item_description.description

;              
The number of reflections in this shell that were flagged as
               observed (see _reflns.observed_criterion) and included in the
               refinement.
;


_item.name		'_refine_ls_shell.number_reflns_obs'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__refine_ls_shell.number_reflns_R_free.

_item_description.description

;              
The number of reflections in this shell that were flagged as
               observed (see _reflns.observed_criterion) but excluded from
               refinement (see _reflns.R_free_details) so as to be included in
               the calculation of a "free" R-factor.
;


_item.name		'_refine_ls_shell.number_reflns_R_free'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__refine_ls_shell.R_factor_all.

_item_description.description

;              
Residual factor R for all reflections in this shell.

                   sum | F(obs) - F(calc) |
               R = ------------------------
                        sum | F(obs) |

               F(obs)  = the observed structure factor amplitudes
               F(calc) = the calculated structure factor amplitudes

               sum is taken over the specified reflection data
;


_item.name		'_refine_ls_shell.R_factor_all'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_refine_ls_shell.wR_factor_all'

_item_related.function_code	'alternate'

_item_type.code		float


save__refine_ls_shell.R_factor_obs.

_item_description.description

;              
Residual factor R for reflections in this shell that were flagged
               as observed (see _reflns.observed_criterion) and included in the
               refinement.

                   sum | F(obs) - F(calc) |
               R = ------------------------
                        sum | F(obs) |

               F(obs)  = the observed structure factor amplitudes
               F(calc) = the calculated structure factor amplitudes

               sum is taken over the specified reflection data
;


_item.name		'_refine_ls_shell.R_factor_obs'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_refine_ls_shell.wR_factor_obs'

_item_related.function_code	'alternate'

_item_type.code		float


save__refine_ls_shell.R_factor_R_free.

_item_description.description

;              
Residual factor R for reflections in this shell that were flagged
               as observed (see _reflns.observed_criterion) but excluded from
               refinement (see _reflns.R_free_details) so as to be included in
               the calculation of a "free" R-factor.

                   sum | F(obs) - F(calc) |
               R = ------------------------
                        sum | F(obs) |

               F(obs)  = the observed structure factor amplitudes
               F(calc) = the calculated structure factor amplitudes

               sum is taken over the specified reflection data
;


_item.name		'_refine_ls_shell.R_factor_R_free'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_refine_ls_shell.wR_factor_R_free'

_item_related.function_code	'alternate'

_item_type.code		float


save__refine_ls_shell.wR_factor_all.

_item_description.description

;              
Weighted residual factor wR for all reflections in this shell.

                    { sum | w * | Y(obs) - Y(calc) |^2^ | }^1/2^
               wR = { ----------------------------------- }
                    {       sum | w * Y(calc)^2^ |        }

               Y(obs)  = the observed amplitude specified by
                         _refine.ls_structure_factor_coef
               Y(calc) = the calculated amplitude specified by
                         _refine.ls_structure_factor_coef
               w       = the least squares weight

               sum is taken over the specified reflection data
;


_item.name		'_refine_ls_shell.wR_factor_all'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_refine_ls_shell.R_factor_all'

_item_related.function_code	'alternate'

_item_type.code		float


save__refine_ls_shell.wR_factor_obs.

_item_description.description

;              
Weighted residual factor wR for reflections in this shell that
               were flagged as observed (see _reflns.observed_criterion) and
               included in the refinement.

                    { sum | w * | Y(obs) - Y(calc) |^2^ | }^1/2^
               wR = { ----------------------------------- }
                    {       sum | w * Y(calc)^2^ |        }

               Y(obs)  = the observed amplitude specified by
                         _refine.ls_structure_factor_coef
               Y(calc) = the calculated amplitude specified by
                         _refine.ls_structure_factor_coef
               w       = the least squares weight

               sum is taken over the specified reflection data
;


_item.name		'_refine_ls_shell.wR_factor_obs'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_refine_ls_shell.R_factor_obs'

_item_related.function_code	'alternate'

_item_type.code		float


save__refine_ls_shell.wR_factor_R_free.

_item_description.description

;              
Weighted residual factor wR for reflections in this shell that
               were flagged as observed (see _reflns.observed_criterion) but
               excluded from refinement (see _reflns.R_free_details) so as to be
               included in the calculation of a "free" R-factor.

                    { sum | w * | Y(obs) - Y(calc) |^2^ | }^1/2^
               wR = { ----------------------------------- }
                    {       sum | w * Y(calc)^2^ |        }

               Y(obs)  = the observed amplitude specified by
                         _refine.ls_structure_factor_coef
               Y(calc) = the calculated amplitude specified by
                         _refine.ls_structure_factor_coef
               w       = the least squares weight

               sum is taken over the specified reflection data
;


_item.name		'_refine_ls_shell.wR_factor_R_free'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_related.related_name	'_refine_ls_shell.R_factor_R_free'

_item_related.function_code	'alternate'

_item_type.code		float


save__refine_occupancy.class.

_item_description.description

;              
The class of atoms treated similarly for occupancy refinement.
;


_item.name		'_refine_occupancy.class'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_type.code		text

loop_

	_item_examples.case

		'all'

		'protein'

		'solvent'

		'sugar-phosphate backbone'



save__refine_occupancy.details.

_item_description.description

;              
A description of special aspects of the occupancy refinement for
               a class of atoms described in _refine_occupancy.class.
;


_item.name		'_refine_occupancy.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case

;                                 
The inhibitor binds to the enzyme in two
                                  alternative conformations.  The occupancy of
                                  each conformation was adjusted so as to result
                                  in approximately equal mean thermal factors
                                  for the atoms in each conformation.
;



save__refine_occupancy.treatment.

_item_description.description

;              
The treatment of occupancy refinement for a class of atoms
               described in _refine_occupancy.class.
;


_item.name		'_refine_occupancy.treatment'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		fix
		'fixed'

		ref
		'refined'



save__refine_occupancy.value.

_item_description.description

;              
The value of occupancy assigned to a class of atoms defined in
               _refine_occupancy.class.  Meaningful only for atoms with fixed
               occupancy.
;


_item.name		'_refine_occupancy.value'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		1.0
		1.0

		1.0
		0.0

		0.0
		0.0


_item_type.code		float

loop_

	_item_examples.case

		1.0

		0.41



save__refln.A_calc.

_item_description.description

;              
The calculated value of structure-factor component A, in
               electrons.

               A = |F|cos(phase)
;


_item.name		'_refln.A_calc'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_A_calc'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_related.related_name	'_refln.A_calc_au'

_item_related.function_code	'conversion_arbitrary'

_item_type.code		float

_item_units.code	'electrons'


save__refln.A_calc_au.

_item_description.description

;              
The calculated value of structure-factor component A, in
               arbitrary units.

               A = |F|cos(phase)
;


_item.name		'_refln.A_calc_au'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_related.related_name	'_refln.A_calc'

_item_related.function_code	'conversion_arbitrary'

_item_type.code		float

_item_units.code	'arbitrary'


save__refln.A_meas.

_item_description.description

;              
The measured value of structure-factor component A, in electrons.

               A = |F|cos(phase)
;


_item.name		'_refln.A_meas'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_A_meas'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_related.related_name	'_refln.A_meas_au'

_item_related.function_code	'conversion_arbitrary'

_item_type.code		float

_item_units.code	'electrons'


save__refln.A_meas_au.

_item_description.description

;              
The measured value of structure-factor component A, in
               arbitrary units.

               A = |F|cos(phase)
;


_item.name		'_refln.A_meas_au'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_related.related_name	'_refln.A_meas'

_item_related.function_code	'conversion_arbitrary'

_item_type.code		float

_item_units.code	'arbitrary'


save__refln.B_calc.

_item_description.description

;              
The calculated value of structure-factor component B, in
               electrons.

               B = |F|sin(phase)
;


_item.name		'_refln.B_calc'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_B_calc'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_related.related_name	'_refln.B_calc_au'

_item_related.function_code	'conversion_arbitrary'

_item_type.code		float

_item_units.code	'electrons'


save__refln.B_calc_au.

_item_description.description

;              
The calculated value of structure-factor component B, in
               arbitrary units.

               B = |F|sin(phase)
;


_item.name		'_refln.B_calc_au'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_related.related_name	'_refln.B_calc'

_item_related.function_code	'conversion_arbitrary'

_item_type.code		float

_item_units.code	'arbitrary'


save__refln.B_meas.

_item_description.description

;              
The measured value of structure-factor component B, in electrons.

               B = |F|sin(phase)
;


_item.name		'_refln.B_meas'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_B_meas'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_related.related_name	'_refln.B_meas_au'

_item_related.function_code	'conversion_arbitrary'

_item_type.code		float

_item_units.code	'electrons'


save__refln.B_meas_au.

_item_description.description

;              
The measured value of structure-factor component B, in
               arbitrary units.

               B = |F|sin(phase)
;


_item.name		'_refln.B_meas_au'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_related.related_name	'_refln.B_meas'

_item_related.function_code	'conversion_arbitrary'

_item_type.code		float

_item_units.code	'arbitrary'


save__refln.crystal_id.

_item_description.description

;              
This data item is a pointer to _exptl_crystal.id in the
               EXPTL_CRYSTAL category.
;


_item.name		'_refln.crystal_id'

_item.mandatory_code	yes

_item_aliases.alias_name	'_refln_crystal_id'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'


save__refln.F_calc.

_item_description.description

;              
The calculated value of the structure factor, in electrons.
;


_item.name		'_refln.F_calc'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_F_calc'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_related.related_name	'_refln.F_calc_au'

_item_related.function_code	'conversion_arbitrary'

_item_type.code		float

_item_units.code	'electrons'


save__refln.F_calc_au.

_item_description.description

;              
The calculated value of the structure factor, in arbitrary
               units.
;


_item.name		'_refln.F_calc_au'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_related.related_name	'_refln.F_calc'

_item_related.function_code	'conversion_arbitrary'

_item_type.code		float

_item_units.code	'arbitrary'


save__refln.F_meas.

_item_description.description

;              
The measured value of the structure factor, in electrons.
;


_item.name		'_refln.F_meas'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_F_meas'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_related.related_name
	_item_related.function_code

		'_refln.F_meas_sigma'
		'associated_esd'

		'_refln.F_meas_au'
		'conversion_arbitrary'


_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'electrons'


save__refln.F_meas_au.

_item_description.description

;              
The measured value of the structure factor, in arbitrary units.
;


_item.name		'_refln.F_meas_au'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_related.related_name
	_item_related.function_code

		'_refln.F_meas_au_sigma'
		'associated_esd'

		'_refln.F_meas'
		'conversion_arbitrary'


_item_type.code		float

_item_type_conditions.code	esd

_item_units.code	'arbitrary'


save__refln.F_meas_au_sigma.

_item_description.description

;              
The estimated standard deviation of _refln.F_meas_au, in
               arbitrary units.
;


_item.name		'_refln.F_meas_au_sigma'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_related.related_name
	_item_related.function_code

		'_refln.F_meas_au'
		'associated_value'

		'_refln.F_meas_sigma'
		'conversion_arbitrary'


_item_type.code		float

_item_units.code	'arbitrary'


save__refln.F_meas_sigma.

_item_description.description

;              
The estimated standard deviation of _refln.F_meas, in electrons.
;


_item.name		'_refln.F_meas_sigma'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_F_sigma'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_related.related_name
	_item_related.function_code

		'_refln.F_meas'
		'associated_value'

		'_refln.F_meas_au_sigma'
		'conversion_arbitrary'


_item_type.code		float

_item_units.code	'electrons'


save__refln.F_squared_calc.

_item_description.description

;              
The calculated value of the squared structure factor, in
               electrons squared.
;


_item.name		'_refln.F_squared_calc'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_F_squared_calc'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		float

_item_units.code	'electrons_squared'


save__refln.F_squared_meas.

_item_description.description

;              
The measured value of the squared structure factor, in electrons
               squared.
;


_item.name		'_refln.F_squared_meas'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_F_squared_meas'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		float

_item_units.code	'electrons_squared'


save__refln.F_squared_sigma.

_item_description.description

;              
The estimated standard deviation of the squared structure
               factor, in electrons squared.
;


_item.name		'_refln.F_squared_sigma'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_F_squared_sigma'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		float

_item_units.code	'electrons_squared'


save__refln.index_h.

_item_description.description

;              
Miller index h of the reflection.
               The values of the Miller indices in the REFLN category must
               correspond to the cell defined by cell lengths and cell angles
               in the CELL category.
;


_item.name		'_refln.index_h'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_sub_category.id	'miller_index'

_item_aliases.alias_name	'_refln_index_h'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_refln.index_k'

		'_refln.index_l'


_item_type.code		int


save__refln.index_k.

_item_description.description

;              
Miller index k of the reflection.
               The values of the Miller indices in the REFLN category must
               correspond to the cell defined by cell lengths and cell angles
               in the CELL category.
;


_item.name		'_refln.index_k'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_sub_category.id	'miller_index'

_item_aliases.alias_name	'_refln_index_k'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_refln.index_h'

		'_refln.index_l'


_item_type.code		int


save__refln.index_l.

_item_description.description

;              
Miller index l of the reflection.
               The values of the Miller indices in the REFLN category must
               correspond to the cell defined by cell lengths and cell angles
               in the CELL category.
;


_item.name		'_refln.index_l'

_item.category_id	_item.category_id

_item.mandatory_code	yes

_item_sub_category.id	'miller_index'

_item_aliases.alias_name	'_refln_index_l'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_dependent.dependent_name

		'_refln.index_h'

		'_refln.index_k'


_item_type.code		int


save__refln.intensity_calc.

_item_description.description

;              
The calculated value of the intensity, in the measured units.
;


_item.name		'_refln.intensity_calc'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_intensity_calc'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		float


save__refln.intensity_meas.

_item_description.description

;              
The measured value of the intensity, in the measured units.
;


_item.name		'_refln.intensity_meas'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_intensity_meas'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		float


save__refln.intensity_sigma.

_item_description.description

;              
The standard deviation (derived from measured data) of the
               intensity, in the measured units.
;


_item.name		'_refln.intensity_sigma'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_intensity_sigma'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		float


save__refln.mean_path_length_tbar.

_item_description.description

;              
Mean path length through the crystal for this reflection.
;


_item.name		'_refln.mean_path_length_tbar'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_mean_path_length_tbar'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		float

_item_units.code	'millimetres'


save__refln.phase_calc.

_item_description.description

;              
The calculated value of the structure-factor phase in degrees.
;


_item.name		'_refln.phase_calc'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_phase_calc'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		float

_item_units.code	'degrees'


save__refln.phase_meas.

_item_description.description

;              
The measured value of the structure-factor phase in degrees.
;


_item.name		'_refln.phase_meas'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_phase_meas'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		float

_item_units.code	'degrees'


save__refln.refinement_status.

_item_description.description

;              
Status of reflection in the structure refinement process.
;


_item.name		'_refln.refinement_status'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_refinement_status'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	incl

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		incl
		'included in ls process'

		excl
		'excluded from ls process'

		extn
		'excluded due to extinction'



save__refln.sint_over_lambda.

_item_description.description

;              
The (sin theta)/lambda for this reflection.
;


_item.name		'_refln.sint_over_lambda'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_sint/lambda'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'reciprocal_angstroms'


save__refln.status.

_item_description.description

;              
Classification of a reflection so at to indicate its status with
               respect to inclusion in refinement and calculation of R-factors.
;


_item.name		'_refln.status'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_observed_status'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_default.value	o

_item_type.code		ucode

loop_

	_item_enumeration.value
	_item_enumeration.detail

		o
		;                                     
		satisfies _refine.d_res_high
		                                      satisfies _refine.d_res_low
		                                      observed by _reflns_observed_criterion
		;

		<
		;                                     
		satisfies _refine.d_res_high
		                                      satisfies _refine.d_res_low
		                                      unobserved by _reflns_observed_criterion
		;

		-
		'systematically absent reflection'

		x
		'unreliable measurement -- not used'

		h
		'does not satisfy _refine.d_res_high'

		l
		'does not satisfy _refine.d_res_low'

		f
		;                                     
		satisfies _refine.d_res_high
		                                      satisfies _refine.d_res_low
		                                      observed by _reflns_observed_criterion
		                                      excluded from refinement so as to be
		                                      included in calculation of "free" R-factor
		;



save__refln.symmetry_epsilon.

_item_description.description

;              
The symmetry reinforcement factor corresponding to the number of
               times the reflection indices are generated identically from the
               space-group symmetry operations.
;


_item.name		'_refln.symmetry_epsilon'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_symmetry_epsilon'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		32
		32

		32
		1

		1
		1


_item_type.code		int


save__refln.symmetry_multiplicity.

_item_description.description

;              
The number of symmetry-equivalent reflections. The equivalent
               reflections have the same structure-factor value because of the
               space-group symmetry and the Friedel relationship.
;


_item.name		'_refln.symmetry_multiplicity'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_symmetry_multiplicity'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		24
		24

		24
		1

		1
		1


_item_type.code		int


save__refln.wavelength.

_item_description.description

;              
The mean wavelength of radiation used to measure this reflection.
               This is an important parameter for data collected using energy-
               dispersive detectors or the Laue method.
;


_item.name		'_refln.wavelength'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_refln_wavelength'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__refln.wavelength_id.

_item_description.description

;              
This data item is a pointer to _diffrn_radiation.wavelength_id in
               the DIFFRN_RADIATION category.
;


_item.name		'_refln.wavelength_id'

_item.mandatory_code	yes

_item_aliases.alias_name	'_refln_wavelength_id'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'


save__reflns.d_resolution_high.

_item_description.description

;              
The highest resolution for the interplanar spacings in
               the reflection data. This is the smallest d value.
;


_item.name		'_reflns.d_resolution_high'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_reflns_d_resolution_high'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__reflns.d_resolution_low.

_item_description.description

;              
The lowest resolution for the interplanar spacings in the
               reflection data. This is the largest d value.
;


_item.name		'_reflns.d_resolution_low'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_reflns_d_resolution_low'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__reflns.data_reduction_details.

_item_description.description

;              
A description of special aspects of the data reduction
               procedures.
;


_item.name		'_reflns.data_reduction_details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case

;                                 
Merging and scaling based on only those
                                  reflections with I > sig(I).
;



save__reflns.data_reduction_method.

_item_description.description

;              
The method used in reducing the data.

               Note that this is not the computer program used, which is
               described in _computing.save_reduction.

               Rather this data item should be used to describe significant
               methodological options used within the data reduction programs.
;


_item.name		'_reflns.data_reduction_method'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case

;                                 
Profile fitting by methods of Kabsch (19xx).
                                  Scaling used spherical harmonic coefficients.
;



save__reflns.details.

_item_description.description

;              
A description of reflection data not covered by the other data
               names. It should include details of the Friedel reflection data.
;


_item.name		'_reflns.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_reflns_special_details'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text


save__reflns.entry_id.

_item_description.description

;              
This data item is a pointer to _entry.id in the ENTRY category.
;


_item.name		'_reflns.entry_id'

_item.mandatory_code	yes


save__reflns.limit_h_max.

_item_description.description

;              
Maximum value of Miller index h for the reflection data. This
               need not be have the same value as _diffrn_reflns.limit_h_max.
;


_item.name		'_reflns.limit_h_max'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_reflns_limit_h_max'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		int


save__reflns.limit_h_min.

_item_description.description

;              
Minimum value of Miller index h for the reflection data. This
               need not be have the same value as _diffrn_reflns.limit_h_min.
;


_item.name		'_reflns.limit_h_min'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_reflns_limit_h_min'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		int


save__reflns.limit_k_max.

_item_description.description

;              
Maximum value of Miller index k for the reflection data. This
               need not be have the same value as _diffrn_reflns.limit_k_max.
;


_item.name		'_reflns.limit_k_max'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_reflns_limit_k_max'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		int


save__reflns.limit_k_min.

_item_description.description

;              
Minimum value of Miller index k for the reflection data. This
               need not be have the same value as _diffrn_reflns.limit_k_min.
;


_item.name		'_reflns.limit_k_min'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_reflns_limit_k_min'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		int


save__reflns.limit_l_max.

_item_description.description

;              
Maximum value of Miller index l for the reflection data. This
               need not be have the same value as _diffrn_reflns.limit_l_max.
;


_item.name		'_reflns.limit_l_max'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_reflns_limit_l_max'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		int


save__reflns.limit_l_min.

_item_description.description

;              
Minimum value of Miller index l for the reflection data. This
               need not be have the same value as _diffrn_reflns.limit_l_min.
;


_item.name		'_reflns.limit_l_min'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_reflns_limit_l_min'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		int


save__reflns.number_all.

_item_description.description

;              
The total number of reflections in the REFLN list (not the
               DIFFRN_REFLN list).  This number may contain Friedel equivalent
               reflections according to the nature of the structure and the
               procedures used. The item _reflns.details describes the
               reflection data.
;


_item.name		'_reflns.number_all'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_reflns_number_total'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__reflns.number_obs.

_item_description.description

;              
The number of reflections in the REFLN list (not the DIFFRN_REFLN
               list) classified as observed (see _reflns_observed_criterion).
               This number may contain Friedel equivalent reflections according
               to the nature of the structure and the procedures used.
;


_item.name		'_reflns.number_obs'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_reflns_number_observed'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0

		0
		0


_item_type.code		int


save__reflns.observed_criterion.

_item_description.description

;              
The criterion used to classify a reflection as 'observed'. This
               criterion is usually expressed in terms of an e.s.d. threshold.
;


_item.name		'_reflns.observed_criterion'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_reflns_observed_criterion'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

_item_type.code		text

_item_examples.case	'>2sigma(I)'


save__reflns.R_free_details.

_item_description.description

;              
A description of the method by which a subset of reflections was
               selected for exclusion from refinement so as to be used in the
               calculation of a "free" R-factor.
;


_item.name		'_reflns.R_free_details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case

;                                 
The data set was sorted with l varying most
                                  rapidly and h varying least rapidly.  Every
                                  10th reflection is this sorted list was
                                  excluded from refinement and included in the
                                  calculation of a "free" R-factor.
;



save__reflns_scale.group_code.

_item_description.description

;              
The code identifying a scale _reflns_scale.meas_. These are
               linked to the REFLN list by the _refln.scale_group_code.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_reflns_scale.group_code'
		reflns_scale
		yes

		'_refln.scale_group_code'
		refln
		yes


_item_aliases.alias_name	'_reflns_scale_group_code'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_refln.scale_group_code'
		'_reflns_scale.group_code'


_item_type.code		char

loop_

	_item_examples.case

		'1'

		'2'

		'c1'

		'c2'



save__reflns_scale.group_code.

_item_description.description

;              
The code identifying a scale _reflns_scale.meas_. These are
               linked to the REFLN list by the _refln.scale_group_code.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_reflns_scale.group_code'
		reflns_scale
		yes

		'_refln.scale_group_code'
		refln
		yes


_item_aliases.alias_name	'_reflns_scale_group_code'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_refln.scale_group_code'
		'_reflns_scale.group_code'


_item_type.code		char

loop_

	_item_examples.case

		'1'

		'2'

		'c1'

		'c2'



save__reflns_scale.meas_F.

_item_description.description

;              
A scale associated with _reflns_scale.group_code. These codes
               may not correspond to those in the DIFFRN_SCALE list.
;


_item.name		'_reflns_scale.meas_F'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_reflns_scale_meas_F'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__reflns_scale.meas_F_squared.

_item_description.description

;              
A scale associated with _reflns_scale.group_code. These codes
               may not correspond to those in the DIFFRN_SCALE list.
;


_item.name		'_reflns_scale.meas_F_squared'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_reflns_scale_meas_F_squared'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__reflns_scale.meas_intensity.

_item_description.description

;              
A scale associated with _reflns_scale.group_code. These codes
               may not correspond to those in the DIFFRN_SCALE list.
;


_item.name		'_reflns_scale.meas_intensity'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_aliases.alias_name	'_reflns_scale_meas_intensity'

_item_aliases.dictionary	'cifdic.c94'

_item_aliases.version	'2.0'

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__reflns_shell.d_res_high.

_item_description.description

;              
The highest for the interplanar spacing in the reflection data in
               this shell.  This is the smallest d value.
;


_item.name		'_reflns_shell.d_res_high'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__reflns_shell.d_res_low.

_item_description.description

;              
The lowest resolution for the interplanar spacing in the
               reflection data in this shell.  This is the largest d value.
;


_item.name		'_reflns_shell.d_res_low'

_item.category_id	_item.category_id

_item.mandatory_code	yes

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float

_item_units.code	'angstroms'


save__reflns_shell.meanI_over_sigI_all.

_item_description.description

;              
The ratio of the mean of the intensities of all reflections
               in this shell to the mean of the standard deviations of the
               intensities of all reflections in the resolution shell.
;


_item.name		'_reflns_shell.meanI_over_sigI_all'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float


save__reflns_shell.meanI_over_sigI_obs.

_item_description.description

;              
The ratio of the mean of the intensities of the reflections
               classified as 'observed' (see _reflns_observed_criterion) in this
               shell to the mean of the standard deviations of the intensities
               of the 'observed' reflections in the resolution shell.
               .
;


_item.name		'_reflns_shell.meanI_over_sigI_obs'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		float


save__reflns_shell.number_measured_all.

_item_description.description

;              
The total number of diffraction reflections measured for this
               resolution shell.
;


_item.name		'_reflns_shell.number_measured_all'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		int


save__reflns_shell.number_measured_obs.

_item_description.description

;              
The number of diffraction reflections classified as 'observed'
               (see _reflns_observed_criterion) measured for this
               resolution shell
;


_item.name		'_reflns_shell.number_measured_obs'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		int


save__reflns_shell.number_possible.

_item_description.description

;              
The number of unique reflections it is possible to measure in
               this reflection shell.
;


_item.name		'_reflns_shell.number_possible'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		int


save__reflns_shell.number_unique_all.

_item_description.description

;              
The total number of diffraction reflections which are
               symmetrically unique after merging for this resolution shell.
;


_item.name		'_reflns_shell.number_unique_all'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		int


save__reflns_shell.number_unique_obs.

_item_description.description

;              
The total number of diffraction reflections classified as
               'observed' (see _reflns_observed_criterion) which are
               symmetrically unique after merging for this resolution shell.
;


_item.name		'_reflns_shell.number_unique_obs'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		int


save__reflns_shell.percent_possible_all.

_item_description.description

;              
The percentage of geometrically possible diffraction reflections
               represented by all diffraction reflections measured for this
               resolution shell.
;


_item.name		'_reflns_shell.percent_possible_all'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__reflns_shell.percent_possible_obs.

_item_description.description

;              
The percentage of geometrically possible diffraction reflections
               represented by diffraction reflections classified as
               'observed' (see _reflns_observed_criterion) measured for this
               resolution shell.
;


_item.name		'_reflns_shell.percent_possible_obs'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__reflns_shell.Rmerge_F_all.

_item_description.description

;              
The value of Rmerge(F) for all reflections in a given shell.

                           sumi { sumj | Fj -  | }
               Rmerge(F) = --------------------------
                               sumi { sumj  }

               Fj  = the amplitude of the jth observation of reflection i
                = the mean of the amplitudes of all observations of
                      reflection i

               sumi is taken over all reflections
               sumj is taken over all observations of each reflection
;


_item.name		'_reflns_shell.Rmerge_F_all'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__reflns_shell.Rmerge_F_obs.

_item_description.description

;              
The value of Rmerge(F) for reflections classified as 'observed'
               (see _reflns_observed_criterion) in a given shell.

                           sumi { sumj | Fj -  | }
               Rmerge(F) = --------------------------
                               sumi { sumj  }

               Fj  = the amplitude of the jth observation of reflection i
                = the mean of the amplitudes of all observations of
                      reflection i

               sumi is taken over all reflections
               sumj is taken over all observations of each reflection
;


_item.name		'_reflns_shell.Rmerge_F_obs'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__reflns_shell.Rmerge_I_all.

_item_description.description

;              
The value of Rmerge(I) for all reflections in a given shell.

                           sumi { sumj | Ij -  | }
               Rmerge(F) = --------------------------
                               sumi { sumj  }

               Ij  = the intensity of the jth observation of reflection i
                = the mean of the intensities of all observations of
                      reflection i

               sumi is taken over all reflections
               sumj is taken over all observations of each reflection
;


_item.name		'_reflns_shell.Rmerge_I_all'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__reflns_shell.Rmerge_I_obs.

_item_description.description

;              
The value of Rmerge(I) for reflections classified as 'observed'
               (see _reflns_observed_criterion) in a given shell.

                           sumi { sumj | Ij -  | }
               Rmerge(I) = --------------------------
                               sumi { sumj  }

               Ij  = the intensity of the jth observation of reflection i
                = the mean of the intensities of all observations of
                      reflection i

               sumi is taken over all reflections
               sumj is taken over all observations of each reflection
;


_item.name		'_reflns_shell.Rmerge_I_obs'

_item.category_id	_item.category_id

_item.mandatory_code	no

loop_

	_item_range.maximum
	_item_range.minimum

		.
		0.0

		0.0
		0.0


_item_type.code		float


save__struct.entry_id.

_item_description.description

;              
This data item is a pointer to _entry.id in the ENTRY category.
;


_item.name		'_struct.entry_id'

_item.mandatory_code	yes


save__struct.title.

_item_description.description

;              
A title for the data block.  The author should attempt to convey
               the essence of the structure archived in the CIF in the title,
               and to distinguish this structural result from others.
;


_item.name		'_struct.title'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

loop_

	_item_examples.case

		"5'-D(*(I)CP*CP*GP*G)-3"

		'T4 lysozyme mutant - S32A'

		'hen egg white lysozyme at -30 degrees C'

		'quail egg white lysozyme at 2 atmospheres'



save__struct_asym.details.

_item_description.description

;              
A description of special aspects of this portion of the contents
               of the asymmetric unit.
;


_item.name		'_struct_asym.details'

_item.category_id	_item.category_id

_item.mandatory_code	no

_item_type.code		text

_item_examples.case

;                                 
The drug binds to this enzyme in two roughly
                                  twofold symmetric modes.  Hence this
                                  biological unit (3) is roughly twofold
                                  symmetric to biological unit (2).  Disorder in
                                  the protein chain indicated with alternative
                                  id 2 should be used with this biological unit.
;



save__struct_asym.entity_id.

_item_description.description

;              
This data item is a pointer to _entity.id in the ENTITY category.
;


_item.name		'_struct_asym.entity_id'

_item.mandatory_code	yes


save__struct_asym.id.

_item_description.description

;              
The value of _struct_asym.id must uniquely identify a record in
               the STRUCT_ASYM list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_struct_asym.id'
		struct_asym
		yes

		'_atom_site.label_asym_id'
		atom_site
		no

		'_geom_angle.atom_site_label_asym_id_1'
		geom_angle
		no

		'_geom_angle.atom_site_label_asym_id_2'
		geom_angle
		no

		'_geom_angle.atom_site_label_asym_id_3'
		geom_angle
		no

		'_geom_bond.atom_site_label_asym_id_1'
		geom_bond
		no

		'_geom_bond.atom_site_label_asym_id_2'
		geom_bond
		no

		'_geom_contact.atom_site_label_asym_id_1'
		geom_contact
		no

		'_geom_contact.atom_site_label_asym_id_2'
		geom_contact
		no

		'_geom_torsion.atom_site_label_asym_id_1'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_asym_id_2'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_asym_id_3'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_asym_id_4'
		geom_torsion
		no

		'_struct_biol_gen.asym_id'
		struct_biol_gen
		yes

		'_struct_conf.beg_label_asym_id'
		struct_conf
		yes

		'_struct_conf.end_label_asym_id'
		struct_conf
		yes

		'_struct_conn.ptnr1_label_asym_id'
		struct_conn
		yes

		'_struct_conn.ptnr2_label_asym_id'
		struct_conn
		yes

		'_struct_mon_nucl.label_asym_id'
		struct_mon_nucl
		yes

		'_struct_mon_prot.label_asym_id'
		struct_mon_prot
		yes

		'_struct_mon_prot_cis.label_asym_id'
		struct_mon_prot_cis
		yes

		'_struct_ncs_dom_gen.beg_label_asym_id'
		struct_ncs_dom_gen
		yes

		'_struct_ncs_dom_gen.end_label_asym_id'
		struct_ncs_dom_gen
		yes

		'_struct_sheet_range.beg_label_asym_id'
		struct_sheet_range
		yes

		'_struct_sheet_range.end_label_asym_id'
		struct_sheet_range
		yes

		'_struct_site_gen.label_asym_id'
		struct_site_gen
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.label_asym_id'
		'_struct_asym.id'

		'_struct_biol_gen.asym_id'
		'_struct_asym.id'

		'_geom_angle.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_angle.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_angle.atom_site_label_asym_id_3'
		'_atom_site.label_asym_id'

		'_geom_bond.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_bond.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_contact.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_contact.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_3'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_4'
		'_atom_site.label_asym_id'

		'_struct_conf.beg_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_conf.end_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_conn.ptnr1_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_conn.ptnr2_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_mon_nucl.label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_mon_prot.label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_mon_prot_cis.label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_ncs_dom_gen.beg_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_ncs_dom_gen.end_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_sheet_range.beg_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_sheet_range.end_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_site_gen.label_asym_id'
		'_atom_site.label_asym_id'


_item_type.code		char

loop_

	_item_examples.case

		'1'

		'A'

		'2B3'



save__struct_asym.id.

_item_description.description

;              
The value of _struct_asym.id must uniquely identify a record in
               the STRUCT_ASYM list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_struct_asym.id'
		struct_asym
		yes

		'_atom_site.label_asym_id'
		atom_site
		no

		'_geom_angle.atom_site_label_asym_id_1'
		geom_angle
		no

		'_geom_angle.atom_site_label_asym_id_2'
		geom_angle
		no

		'_geom_angle.atom_site_label_asym_id_3'
		geom_angle
		no

		'_geom_bond.atom_site_label_asym_id_1'
		geom_bond
		no

		'_geom_bond.atom_site_label_asym_id_2'
		geom_bond
		no

		'_geom_contact.atom_site_label_asym_id_1'
		geom_contact
		no

		'_geom_contact.atom_site_label_asym_id_2'
		geom_contact
		no

		'_geom_torsion.atom_site_label_asym_id_1'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_asym_id_2'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_asym_id_3'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_asym_id_4'
		geom_torsion
		no

		'_struct_biol_gen.asym_id'
		struct_biol_gen
		yes

		'_struct_conf.beg_label_asym_id'
		struct_conf
		yes

		'_struct_conf.end_label_asym_id'
		struct_conf
		yes

		'_struct_conn.ptnr1_label_asym_id'
		struct_conn
		yes

		'_struct_conn.ptnr2_label_asym_id'
		struct_conn
		yes

		'_struct_mon_nucl.label_asym_id'
		struct_mon_nucl
		yes

		'_struct_mon_prot.label_asym_id'
		struct_mon_prot
		yes

		'_struct_mon_prot_cis.label_asym_id'
		struct_mon_prot_cis
		yes

		'_struct_ncs_dom_gen.beg_label_asym_id'
		struct_ncs_dom_gen
		yes

		'_struct_ncs_dom_gen.end_label_asym_id'
		struct_ncs_dom_gen
		yes

		'_struct_sheet_range.beg_label_asym_id'
		struct_sheet_range
		yes

		'_struct_sheet_range.end_label_asym_id'
		struct_sheet_range
		yes

		'_struct_site_gen.label_asym_id'
		struct_site_gen
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.label_asym_id'
		'_struct_asym.id'

		'_struct_biol_gen.asym_id'
		'_struct_asym.id'

		'_geom_angle.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_angle.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_angle.atom_site_label_asym_id_3'
		'_atom_site.label_asym_id'

		'_geom_bond.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_bond.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_contact.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_contact.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_3'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_4'
		'_atom_site.label_asym_id'

		'_struct_conf.beg_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_conf.end_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_conn.ptnr1_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_conn.ptnr2_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_mon_nucl.label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_mon_prot.label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_mon_prot_cis.label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_ncs_dom_gen.beg_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_ncs_dom_gen.end_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_sheet_range.beg_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_sheet_range.end_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_site_gen.label_asym_id'
		'_atom_site.label_asym_id'


_item_type.code		char

loop_

	_item_examples.case

		'1'

		'A'

		'2B3'



save__struct_asym.id.

_item_description.description

;              
The value of _struct_asym.id must uniquely identify a record in
               the STRUCT_ASYM list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_struct_asym.id'
		struct_asym
		yes

		'_atom_site.label_asym_id'
		atom_site
		no

		'_geom_angle.atom_site_label_asym_id_1'
		geom_angle
		no

		'_geom_angle.atom_site_label_asym_id_2'
		geom_angle
		no

		'_geom_angle.atom_site_label_asym_id_3'
		geom_angle
		no

		'_geom_bond.atom_site_label_asym_id_1'
		geom_bond
		no

		'_geom_bond.atom_site_label_asym_id_2'
		geom_bond
		no

		'_geom_contact.atom_site_label_asym_id_1'
		geom_contact
		no

		'_geom_contact.atom_site_label_asym_id_2'
		geom_contact
		no

		'_geom_torsion.atom_site_label_asym_id_1'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_asym_id_2'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_asym_id_3'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_asym_id_4'
		geom_torsion
		no

		'_struct_biol_gen.asym_id'
		struct_biol_gen
		yes

		'_struct_conf.beg_label_asym_id'
		struct_conf
		yes

		'_struct_conf.end_label_asym_id'
		struct_conf
		yes

		'_struct_conn.ptnr1_label_asym_id'
		struct_conn
		yes

		'_struct_conn.ptnr2_label_asym_id'
		struct_conn
		yes

		'_struct_mon_nucl.label_asym_id'
		struct_mon_nucl
		yes

		'_struct_mon_prot.label_asym_id'
		struct_mon_prot
		yes

		'_struct_mon_prot_cis.label_asym_id'
		struct_mon_prot_cis
		yes

		'_struct_ncs_dom_gen.beg_label_asym_id'
		struct_ncs_dom_gen
		yes

		'_struct_ncs_dom_gen.end_label_asym_id'
		struct_ncs_dom_gen
		yes

		'_struct_sheet_range.beg_label_asym_id'
		struct_sheet_range
		yes

		'_struct_sheet_range.end_label_asym_id'
		struct_sheet_range
		yes

		'_struct_site_gen.label_asym_id'
		struct_site_gen
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.label_asym_id'
		'_struct_asym.id'

		'_struct_biol_gen.asym_id'
		'_struct_asym.id'

		'_geom_angle.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_angle.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_angle.atom_site_label_asym_id_3'
		'_atom_site.label_asym_id'

		'_geom_bond.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_bond.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_contact.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_contact.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_3'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_4'
		'_atom_site.label_asym_id'

		'_struct_conf.beg_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_conf.end_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_conn.ptnr1_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_conn.ptnr2_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_mon_nucl.label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_mon_prot.label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_mon_prot_cis.label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_ncs_dom_gen.beg_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_ncs_dom_gen.end_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_sheet_range.beg_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_sheet_range.end_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_site_gen.label_asym_id'
		'_atom_site.label_asym_id'


_item_type.code		char

loop_

	_item_examples.case

		'1'

		'A'

		'2B3'



save__struct_asym.id.

_item_description.description

;              
The value of _struct_asym.id must uniquely identify a record in
               the STRUCT_ASYM list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_struct_asym.id'
		struct_asym
		yes

		'_atom_site.label_asym_id'
		atom_site
		no

		'_geom_angle.atom_site_label_asym_id_1'
		geom_angle
		no

		'_geom_angle.atom_site_label_asym_id_2'
		geom_angle
		no

		'_geom_angle.atom_site_label_asym_id_3'
		geom_angle
		no

		'_geom_bond.atom_site_label_asym_id_1'
		geom_bond
		no

		'_geom_bond.atom_site_label_asym_id_2'
		geom_bond
		no

		'_geom_contact.atom_site_label_asym_id_1'
		geom_contact
		no

		'_geom_contact.atom_site_label_asym_id_2'
		geom_contact
		no

		'_geom_torsion.atom_site_label_asym_id_1'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_asym_id_2'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_asym_id_3'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_asym_id_4'
		geom_torsion
		no

		'_struct_biol_gen.asym_id'
		struct_biol_gen
		yes

		'_struct_conf.beg_label_asym_id'
		struct_conf
		yes

		'_struct_conf.end_label_asym_id'
		struct_conf
		yes

		'_struct_conn.ptnr1_label_asym_id'
		struct_conn
		yes

		'_struct_conn.ptnr2_label_asym_id'
		struct_conn
		yes

		'_struct_mon_nucl.label_asym_id'
		struct_mon_nucl
		yes

		'_struct_mon_prot.label_asym_id'
		struct_mon_prot
		yes

		'_struct_mon_prot_cis.label_asym_id'
		struct_mon_prot_cis
		yes

		'_struct_ncs_dom_gen.beg_label_asym_id'
		struct_ncs_dom_gen
		yes

		'_struct_ncs_dom_gen.end_label_asym_id'
		struct_ncs_dom_gen
		yes

		'_struct_sheet_range.beg_label_asym_id'
		struct_sheet_range
		yes

		'_struct_sheet_range.end_label_asym_id'
		struct_sheet_range
		yes

		'_struct_site_gen.label_asym_id'
		struct_site_gen
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.label_asym_id'
		'_struct_asym.id'

		'_struct_biol_gen.asym_id'
		'_struct_asym.id'

		'_geom_angle.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_angle.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_angle.atom_site_label_asym_id_3'
		'_atom_site.label_asym_id'

		'_geom_bond.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_bond.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_contact.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_contact.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_3'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_4'
		'_atom_site.label_asym_id'

		'_struct_conf.beg_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_conf.end_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_conn.ptnr1_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_conn.ptnr2_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_mon_nucl.label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_mon_prot.label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_mon_prot_cis.label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_ncs_dom_gen.beg_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_ncs_dom_gen.end_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_sheet_range.beg_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_sheet_range.end_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_site_gen.label_asym_id'
		'_atom_site.label_asym_id'


_item_type.code		char

loop_

	_item_examples.case

		'1'

		'A'

		'2B3'



save__struct_asym.id.

_item_description.description

;              
The value of _struct_asym.id must uniquely identify a record in
               the STRUCT_ASYM list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_struct_asym.id'
		struct_asym
		yes

		'_atom_site.label_asym_id'
		atom_site
		no

		'_geom_angle.atom_site_label_asym_id_1'
		geom_angle
		no

		'_geom_angle.atom_site_label_asym_id_2'
		geom_angle
		no

		'_geom_angle.atom_site_label_asym_id_3'
		geom_angle
		no

		'_geom_bond.atom_site_label_asym_id_1'
		geom_bond
		no

		'_geom_bond.atom_site_label_asym_id_2'
		geom_bond
		no

		'_geom_contact.atom_site_label_asym_id_1'
		geom_contact
		no

		'_geom_contact.atom_site_label_asym_id_2'
		geom_contact
		no

		'_geom_torsion.atom_site_label_asym_id_1'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_asym_id_2'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_asym_id_3'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_asym_id_4'
		geom_torsion
		no

		'_struct_biol_gen.asym_id'
		struct_biol_gen
		yes

		'_struct_conf.beg_label_asym_id'
		struct_conf
		yes

		'_struct_conf.end_label_asym_id'
		struct_conf
		yes

		'_struct_conn.ptnr1_label_asym_id'
		struct_conn
		yes

		'_struct_conn.ptnr2_label_asym_id'
		struct_conn
		yes

		'_struct_mon_nucl.label_asym_id'
		struct_mon_nucl
		yes

		'_struct_mon_prot.label_asym_id'
		struct_mon_prot
		yes

		'_struct_mon_prot_cis.label_asym_id'
		struct_mon_prot_cis
		yes

		'_struct_ncs_dom_gen.beg_label_asym_id'
		struct_ncs_dom_gen
		yes

		'_struct_ncs_dom_gen.end_label_asym_id'
		struct_ncs_dom_gen
		yes

		'_struct_sheet_range.beg_label_asym_id'
		struct_sheet_range
		yes

		'_struct_sheet_range.end_label_asym_id'
		struct_sheet_range
		yes

		'_struct_site_gen.label_asym_id'
		struct_site_gen
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.label_asym_id'
		'_struct_asym.id'

		'_struct_biol_gen.asym_id'
		'_struct_asym.id'

		'_geom_angle.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_angle.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_angle.atom_site_label_asym_id_3'
		'_atom_site.label_asym_id'

		'_geom_bond.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_bond.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_contact.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_contact.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_3'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_4'
		'_atom_site.label_asym_id'

		'_struct_conf.beg_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_conf.end_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_conn.ptnr1_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_conn.ptnr2_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_mon_nucl.label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_mon_prot.label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_mon_prot_cis.label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_ncs_dom_gen.beg_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_ncs_dom_gen.end_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_sheet_range.beg_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_sheet_range.end_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_site_gen.label_asym_id'
		'_atom_site.label_asym_id'


_item_type.code		char

loop_

	_item_examples.case

		'1'

		'A'

		'2B3'



save__struct_asym.id.

_item_description.description

;              
The value of _struct_asym.id must uniquely identify a record in
               the STRUCT_ASYM list.

               Note that this item need not be a number;  it can be any unique
               identifier.
;


loop_

	_item.name
	_item.category_id
	_item.mandatory_code

		'_struct_asym.id'
		struct_asym
		yes

		'_atom_site.label_asym_id'
		atom_site
		no

		'_geom_angle.atom_site_label_asym_id_1'
		geom_angle
		no

		'_geom_angle.atom_site_label_asym_id_2'
		geom_angle
		no

		'_geom_angle.atom_site_label_asym_id_3'
		geom_angle
		no

		'_geom_bond.atom_site_label_asym_id_1'
		geom_bond
		no

		'_geom_bond.atom_site_label_asym_id_2'
		geom_bond
		no

		'_geom_contact.atom_site_label_asym_id_1'
		geom_contact
		no

		'_geom_contact.atom_site_label_asym_id_2'
		geom_contact
		no

		'_geom_torsion.atom_site_label_asym_id_1'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_asym_id_2'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_asym_id_3'
		geom_torsion
		no

		'_geom_torsion.atom_site_label_asym_id_4'
		geom_torsion
		no

		'_struct_biol_gen.asym_id'
		struct_biol_gen
		yes

		'_struct_conf.beg_label_asym_id'
		struct_conf
		yes

		'_struct_conf.end_label_asym_id'
		struct_conf
		yes

		'_struct_conn.ptnr1_label_asym_id'
		struct_conn
		yes

		'_struct_conn.ptnr2_label_asym_id'
		struct_conn
		yes

		'_struct_mon_nucl.label_asym_id'
		struct_mon_nucl
		yes

		'_struct_mon_prot.label_asym_id'
		struct_mon_prot
		yes

		'_struct_mon_prot_cis.label_asym_id'
		struct_mon_prot_cis
		yes

		'_struct_ncs_dom_gen.beg_label_asym_id'
		struct_ncs_dom_gen
		yes

		'_struct_ncs_dom_gen.end_label_asym_id'
		struct_ncs_dom_gen
		yes

		'_struct_sheet_range.beg_label_asym_id'
		struct_sheet_range
		yes

		'_struct_sheet_range.end_label_asym_id'
		struct_sheet_range
		yes

		'_struct_site_gen.label_asym_id'
		struct_site_gen
		yes


loop_

	_item_linked.child_name
	_item_linked.parent_name

		'_atom_site.label_asym_id'
		'_struct_asym.id'

		'_struct_biol_gen.asym_id'
		'_struct_asym.id'

		'_geom_angle.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_angle.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_angle.atom_site_label_asym_id_3'
		'_atom_site.label_asym_id'

		'_geom_bond.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_bond.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_contact.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_contact.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_1'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_2'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_3'
		'_atom_site.label_asym_id'

		'_geom_torsion.atom_site_label_asym_id_4'
		'_atom_site.label_asym_id'

		'_struct_conf.beg_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_conf.end_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_conn.ptnr1_label_asym_id'
		'_atom_site.label_asym_id'

		'_struct_conn.ptnr2_label_asym_id'