multi_block_core.dic

#\#CIF_2.0
##########################################################################
#                                                                        #
#  MULTIBLOCK CIF CORE DICTIONARY                                        #
#                                                                        #
##########################################################################

data_MULTIBLOCK_DIC

    _dictionary.title             MULTIBLOCK_DIC
    _dictionary.class             Instance
    _dictionary.version           1.1.0
    _dictionary.date              2026-01-19
    _dictionary.uri
;\
https://raw.githubusercontent.com/COMCIFS/MultiBlock_Dictionary/main/\
multi_block_core.dic
;
    _dictionary.ddl_conformance   4.2.0
    _dictionary.namespace         CifCore
    _description.text
;
    The multi block dictionary adds data names to the core dictionary which
    allow description of data spread over multiple data units (blocks).

    Under the default schema, all data names in Set categories must be
    single-valued in any given data block. If these Set categories are
    provided with one or more key data names, information in these
    categories spread over multiple data blocks can be combined
    together.

    When key data names are specified, all child data names in other
    categories should be specified at the same time, as well as data
    names that reference items in the given Set category.

    This dictionary redefines Set categories to include the new
    key data names, adds the key data name definitions, and defines
    any linked and child data names.
;

save_MULTIBLOCK_CORE

    _definition.id                MULTIBLOCK_CORE
    _definition.scope             Category
    _definition.class             Head
    _definition.update            2024-05-15
    _description.text
;
    The MULTIBLOCK_CORE category becomes the overarching category
    for all core data names used in one or more data units.
;
    _name.category_id             MULTIBLOCK_DIC
    _name.object_id               MULTIBLOCK_CORE

    _import.get
        [
         {'dupl':Ignore  'file':cif_core.dic  'mode':Full  'save':CIF_CORE_HEAD}
        ]

save_

save_AUDIT_DATASET

    _definition.id                AUDIT_DATASET
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2025-04-14
    _description.text
;
    The CATEGORY of data items used for linking data blocks to aid in grouping
    blocks which contain information which are interrelated.

    Data blocks which should be interpreted together are identified with the
    same unique _audit_dataset.id.
;
    _name.category_id             AUDIT
    _name.object_id               AUDIT_DATASET
    _category_key.name            '_audit_dataset.id'

    loop_
      _description_example.case
      _description_example.detail
;
         data_structure1
         _audit_dataset.id  82c0a1e2-29ad-47b8-ace1-01e653e1cae8
         _pd_phase.name "First phase"
         #cell parameters and atom positions
         #...

         data_structure2
         _audit_dataset.id  82c0a1e2-29ad-47b8-ace1-01e653e1cae8
         _pd_phase.id "Second phase"
         #cell parameters and atom positions
         #...

         data_diffraction_data1
         _audit_dataset.id  82c0a1e2-29ad-47b8-ace1-01e653e1cae8
         _pd_diffractogram.id "First dataset"
         #diffracted intensities vs angle
         #...

         data_information
         _audit_dataset.id  82c0a1e2-29ad-47b8-ace1-01e653e1cae8
         #wavelength, specimen preparation, temperature, pressure...
         #...
;
;
         Four data blocks for a powder diffraction experiment.
         By the presence of an identical _audit_dataset.id value, it is made
         clear that all four data blocks are to be interpreted together as
         a whole. It is clear that there are two crystal structures, one
         diffractogram, and a block containing other experimental information.

         These blocks may be contained in the same file, or many files, but
         the presence of an _audit_dataset.id value removes doubt as to their
         relationship to each other.
;
;
         data_structure1
         _pd_phase.name "First phase"
         #cell parameters and atom positions
         #...

         data_structure2
         _pd_phase.id "Second phase"
         #cell parameters and atom positions
         #...

         data_diffraction_data1
         _pd_diffractogram.id "First dataset"
         #diffracted intensities vs angle
         #...

         data_information
         #wavelength, specimen preparation, temperature, pressure...
         #...
;
;
         Four data blocks for a powder diffraction experiment.
         The absence of an _audit_dataset.id value does not preclude
         interpreting these data blocks together. The
         consumer of the information may be able to infer that they belong
         together due to contextual information.
;
;
         data_structure1
         _audit_dataset.id  34e58dee-900c-47cf-8f8c-1f52e5a9a3b9
         _pd_phase.name "First phase"
         #cell parameters and atom positions
         #...

         data_calibration_structure
         loop_
           _audit_dataset.id
           34e58dee-900c-47cf-8f8c-1f52e5a9a3b9
           2d7ee621-d916-4302-9045-ec68f56add45
           255bb051-a3d5-43f0-8384-fa8ccb2ce3c7
         _pd_phase.id "Calibration phase"
         #cell parameters and atom positions
         #...

         data_diffraction_data
         _audit_dataset.id  34e58dee-900c-47cf-8f8c-1f52e5a9a3b9
         _pd_diffractogram.id "First dataset"
         #diffracted intensities vs angle
         #...
;
;
         Three data blocks for a powder diffraction experiment.
         The identical _audit_dataset.id value makes it
         clear that all data blocks are to be interpreted together as
         a whole. The presence of multiple _audit_dataset.id values for the
         second data block indicates it is included in more than one dataset.

         Because they have different
         _audit_dataset.id values, the diffractogram _pd_diffractogram.id
         "First dataset" in the first example is different to the diffractogram
         _pd_diffractogram.id "First dataset" in this example.
;

save_

save_audit_dataset.id

    _definition.id                '_audit_dataset.id'
    _definition.update            2025-04-14
    _description.text
;
    Globally unique identifier for data blocks that are meant to be interpreted
    together as a whole.

    Data blocks which belong together, for instance, as they form part of the
    same experiment, are given an identical _audit_dataset.id value.

    Data blocks, such as calibration information, can be designated with more
    than one _audit_dataset.id value.

    Data blocks which do not contain an _audit_dataset.id may still be related,
    depending on the presence of other data names and values. Data blocks which
    contain different _audit_dataset.id values are not related in a CIF-sense,
    even if other data names and values are common.

    To ensure global uniqueness, a UUID-like identifier is suggested.
;
    _name.category_id             audit_dataset
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Related
    _type.container               Single
    _type.contents                Word

save_

save_DIFFRN

    _definition.id                DIFFRN
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2022-05-09
    _description.text
;
    The CATEGORY of data items used to describe the diffraction experiment.
;
    _name.category_id             DIFFRACTION
    _name.object_id               DIFFRN
    _category_key.name            '_diffrn.id'

save_

save_diffrn.crystal_id

    _definition.id                '_diffrn.crystal_id'
    _definition.update            2022-05-09
    _description.text
;
    Identifier for the crystal from which diffraction data were
    collected. This is a pointer to _exptl_crystal.id.
;
    _name.category_id             diffrn
    _name.object_id               crystal_id
    _name.linked_item_id          '_exptl_crystal.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_diffrn.diffrn_radiation_id

    _definition.id                '_diffrn.diffrn_radiation_id'
    _definition.update            2024-11-12
    _description.text
;
    Identifies the characteristics of the radiation source
    for the diffraction data. This is a pointer to
    _diffrn_radiation.id.
;
    _name.category_id             diffrn
    _name.object_id               diffrn_radiation_id
    _name.linked_item_id          '_diffrn_radiation.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_diffrn.id

    _definition.id                '_diffrn.id'
    _definition.update            2022-05-09
    _description.text
;
    Unique identifier for a set of particular diffraction conditions.
;
    _name.category_id             diffrn
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_CELL

    _definition.id                CELL
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2023-03-02
    _description.text
;
    The CATEGORY of data items used to describe the parameters of
    the crystal unit cell.
;
    _name.category_id             DIFFRN
    _name.object_id               CELL
    _category_key.name            '_cell.structure_id'

save_

save_cell.structure_id

    _definition.id                '_cell.structure_id'
    _definition.update            2024-02-05
    _description.text
;
    A code identifying the crystallographic structure associated with this cell
    description.
;
    _name.category_id             cell
    _name.object_id               structure_id
    _name.linked_item_id          '_structure.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_CELL_MEASUREMENT

    _definition.id                CELL_MEASUREMENT
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2022-05-25
    _description.text
;
    The CATEGORY of data items used to describe the measurement of
    the cell parameters.
;
    _name.category_id             CELL
    _name.object_id               CELL_MEASUREMENT
    _category_key.name            '_cell_measurement.structure_id'

save_

save_cell_measurement.condition_id

    _definition.id                '_cell_measurement.condition_id'
    _definition.update            2023-02-01
    _description.text
;
    A pointer to the diffraction conditions used for cell measurement,
    where different to the diffraction conditions used for data
    collection.
;
    _name.category_id             cell_measurement
    _name.object_id               condition_id
    _name.linked_item_id          '_diffrn.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Word
    _method.purpose               Definition
    _method.expression
;
    _enumeration.default = _cell_measurement.diffrn_id
;

save_

save_cell_measurement.diffrn_id

    _definition.id                '_cell_measurement.diffrn_id'
    _definition.update            2023-10-26
    _description.text
;
    A pointer to the diffraction experiment to which the measured cell
    has been applied.
;
    _name.category_id             cell_measurement
    _name.object_id               diffrn_id
    _name.linked_item_id          '_diffrn.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Word

save_

save_cell_measurement.structure_id

    _definition.id                '_cell_measurement.structure_id'
    _definition.update            2024-02-05
    _description.text
;
    A code identifying the structure to which the cell being measured belongs.
;
    _name.category_id             cell_measurement
    _name.object_id               structure_id
    _name.linked_item_id          '_structure.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_CELL_MEASUREMENT_REFLN

    _definition.id                CELL_MEASUREMENT_REFLN
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-10-16
    _description.text
;
    The CATEGORY of data items used to describe the reflection data
    used in the measurement of the crystal unit cell.
;
    _name.category_id             CELL_MEASUREMENT
    _name.object_id               CELL_MEASUREMENT_REFLN

    loop_
      _category_key.name
         '_cell_measurement_refln.index_h'
         '_cell_measurement_refln.index_k'
         '_cell_measurement_refln.index_l'
         '_cell_measurement_refln.structure_id'

save_

save_cell_measurement_refln.structure_id

    _definition.id                '_cell_measurement_refln.structure_id'
    _definition.update            2023-10-16
    _description.text
;
    A code identifying the structure for which the reflections were measured.
;
    _name.category_id             cell_measurement_refln
    _name.object_id               structure_id
    _name.linked_item_id          '_structure.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_DIFFRN_DETECTOR

    _definition.id                DIFFRN_DETECTOR
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2025-06-30
    _description.text
;
    The category of data items which specify the detectors used
    in the measurement of diffraction intensities.
;
    _name.category_id             DIFFRN
    _name.object_id               DIFFRN_DETECTOR

    loop_
      _category_key.name
         '_diffrn_detector.diffrn_id'
         '_diffrn_detector.id'

save_

save_diffrn_detector.diffrn_id

    _definition.id                '_diffrn_detector.diffrn_id'
    _definition.update            2025-06-30
    _description.text
;
    Code identifying the _diffrn.id to which this detector
    relates.

    Exists to maintain compatibility with current imgCIF definitions.
;
    _name.category_id             diffrn_detector
    _name.object_id               diffrn_id
    _name.linked_item_id          '_diffrn.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Word

save_

save_diffrn_detector.id

    _definition.id                '_diffrn_detector.id'
    _definition.update            2025-06-26
    _description.text
;
    Unique identifier for a detector description.
;
    _name.category_id             diffrn_detector
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_DIFFRN_RADIATION

    _definition.id                DIFFRN_RADIATION
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2024-11-12
    _description.text
;
    The CATEGORY of data items which specify the wavelength of the
    radiation used in measuring diffraction intensities. To identify
    and assign weights to distinct wavelength components from a
    polychromatic beam, see DIFFRN_RADIATION_WAVELENGTH.
;
    _name.category_id             DIFFRACTION
    _name.object_id               DIFFRN_RADIATION
    _category_key.name            '_diffrn_radiation.id'

save_

save_diffrn_radiation.diffrn_id

    _definition.id                '_diffrn_radiation.diffrn_id'
    _definition.update            2025-06-30
    _description.text
;
    Code identifying the _diffrn.id to which this radiation description
    relates.

    Exists to maintain compatibility with current imgCIF definitions.
;
    _name.category_id             diffrn_radiation
    _name.object_id               diffrn_id
    _name.linked_item_id          '_diffrn.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Word

save_

save_diffrn_radiation.id

    _definition.id                '_diffrn_radiation.id'
    _definition.update            2024-11-15
    _description.text
;
    Unique identifier for a radiation source description.
;
    _name.category_id             diffrn_radiation
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_DIFFRN_RADIATION_WAVELENGTH

    _definition.id                DIFFRN_RADIATION_WAVELENGTH
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2024-11-12
    _description.text
;
    The CATEGORY of data items which specify the wavelength of the
    radiation used in measuring diffraction intensities. Items may be
    looped to identify and assign weights to distinct wavelength
    components from a polychromatic beam.
;
    _name.category_id             DIFFRN_RADIATION
    _name.object_id               DIFFRN_RADIATION_WAVELENGTH
    loop_
      _category_key.name
         '_diffrn_radiation_wavelength.id'
         '_diffrn_radiation_wavelength.radiation_id'

save_

save_diffrn_radiation_wavelength.radiation_id

    _definition.id                '_diffrn_radiation_wavelength.radiation_id'
    _definition.update            2024-11-12
    _description.text
;
    Code identifying the radiation description to which this wavelength
    relates.
;
    _name.category_id             diffrn_radiation_wavelength
    _name.object_id               radiation_id
    _name.linked_item_id          '_diffrn_radiation.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Word

save_

save_DIFFRN_SOURCE

    _definition.id                DIFFRN_SOURCE
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2025-06-18
    _description.text
;
    The category of data items which specify information about the
    radiation source.
;
    _name.category_id             DIFFRN
    _name.object_id               DIFFRN_SOURCE
    _category_key.name            '_diffrn_source.radiation_id'

save_

save_diffrn_source.radiation_id

    _definition.id                '_diffrn_source.radiation_id'
    _definition.update            2025-06-18
    _description.text
;
    Identifies the characteristics of the radiation source.
    This is a pointer to _diffrn_radiation.id.
;
    _name.category_id             diffrn_source
    _name.object_id               radiation_id
    _name.linked_item_id          '_diffrn_radiation.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_EXPTL_CRYSTAL

    _definition.id                EXPTL_CRYSTAL
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2022-05-09
    _description.text
;
    The CATEGORY of data items used to specify information about
    crystals used in the diffraction measurements.
;
    _name.category_id             EXPTL
    _name.object_id               EXPTL_CRYSTAL
    _category_key.name            '_exptl_crystal.id'

save_

save_exptl_crystal.id

    _definition.id                '_exptl_crystal.id'
    _alias.definition_id          '_exptl_crystal_id'
    _definition.update            2022-05-09
    _description.text
;
    Code identifying a crystal.
;
    _name.category_id             exptl_crystal
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_SPACE_GROUP

    _definition.id                SPACE_GROUP
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2023-10-16
    _description.text
;
    The CATEGORY of data items used to specify space group
    information about the crystal used in the diffraction measurements.

    Space-group types are identified by their number as listed in
    International Tables for Crystallography Volume A, or by their
    Schoenflies symbol. Specific settings of the space groups can
    be identified by their Hall symbol, by specifying their
    symmetry operations or generators, or by giving the
    transformation that relates the specific setting to the
    reference setting based on International Tables Volume A and
    stored in this dictionary.

    The commonly used Hermann-Mauguin symbol determines the
    space-group type uniquely, but several different Hermann-Mauguin
    symbols may refer to the same space-group type. A
    Hermann-Mauguin symbol contains information on the choice of
    the basis, but not on the choice of origin.

    Ref: International Tables for Crystallography (2002). Volume A,
         Space-group symmetry, edited by Th. Hahn, 5th ed.
         Dordrecht: Kluwer Academic Publishers.
;
    _name.category_id             EXPTL
    _name.object_id               SPACE_GROUP
    _category_key.name            '_space_group.id'

save_

save_space_group.id

    _definition.id                '_space_group.id'
    _definition.update            2023-10-25
    _description.text
;
    Unique identifier for a space group.

    Two space groups can share the same identifier if and only if they have
    the same space group name, number, setting, and have their their symmetry
    operations listed with the same symop ids (see SPACE_GROUP_SYMOP).
;
    _name.category_id             space_group
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_SPACE_GROUP_GENERATOR

    _definition.id                SPACE_GROUP_GENERATOR
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2025-04-29
    _description.text
;
    The CATEGORY of data items used to list generators for
    the space group
;
    _name.category_id             SPACE_GROUP
    _name.object_id               SPACE_GROUP_GENERATOR

    loop_
      _category_key.name
         '_space_group_generator.id'
         '_space_group_generator.space_group_id'

save_

save_space_group_generator.space_group_id

    _definition.id                '_space_group_generator.space_group_id'
    _definition.update            2023-01-17
    _description.text
;
    A code which identifies the space group to which the generator belongs.
;
    _name.category_id             space_group_generator
    _name.object_id               space_group_id
    _name.linked_item_id          '_space_group.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_SPACE_GROUP_SYMOP

    _definition.id                SPACE_GROUP_SYMOP
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-10-16
    _description.text
;
    The CATEGORY of data items used to describe symmetry equivalent sites
    in the crystal unit cell.
;
    _name.category_id             SPACE_GROUP
    _name.object_id               SPACE_GROUP_SYMOP

    loop_
      _category_key.name
         '_space_group_symop.id'
         '_space_group_symop.space_group_id'

save_

save_space_group_symop.space_group_id

    _definition.id                '_space_group_symop.space_group_id'
    _definition.update            2023-01-17
    _description.text
;
    A code which identifies the space group to which the symop belongs.
;
    _name.category_id             space_group_symop
    _name.object_id               space_group_id
    _name.linked_item_id          '_space_group.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_SPACE_GROUP_WYCKOFF

    _definition.id                SPACE_GROUP_WYCKOFF
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-10-16
    _description.text
;
    Contains information about Wyckoff positions of a space group.
    Only one site can be given for each special position, but the
    remainder can be generated by applying the symmetry operations
    stored in _space_group_symop.operation_xyz.
;
    _name.category_id             SPACE_GROUP
    _name.object_id               SPACE_GROUP_WYCKOFF

    loop_
      _category_key.name
         '_space_group_Wyckoff.id'
         '_space_group_Wyckoff.space_group_id'

save_

save_space_group_wyckoff.space_group_id

    _definition.id                '_space_group_Wyckoff.space_group_id'
    _definition.update            2023-01-17
    _description.text
;
    A code which identifies the space group to which the Wyckoff position
    belongs.
;
    _name.category_id             space_group_Wyckoff
    _name.object_id               space_group_id
    _name.linked_item_id          '_space_group.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_MODEL

    _definition.id                MODEL
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2025-07-07
    _description.text
;
    Items in the MODEL Category specify data for the crystal structure
    postulated and modelled from the atomic coordinates derived and
    refined from the diffraction information. The structural model is
    described principally in terms of the geometry of the 'connected'
    atom sites and the crystal symmetry in which they reside.
;
    _name.category_id             MULTIBLOCK_CORE
    _name.object_id               MODEL
    _category_key.name            '_model.id'

save_

save_model.id

    _definition.id                '_model.id'
    _definition.update            2025-06-04
    _description.text
;
    Arbitrary code identifying the model.
;
    _name.category_id             model
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_model.structure_id

    _definition.id                '_model.structure_id'
    _definition.update            2025-06-04
    _description.text
;
    A code identifying the structure to which the model was applied.
;
    _name.category_id             model
    _name.object_id               structure_id
    _name.linked_item_id          '_structure.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_GEOM

    _definition.id                GEOM
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2025-06-04
    _description.text
;
    The CATEGORY of data items used to specify the geometry
    of the structural model as derived from the atomic sites.
    The geometry is expressed in terms of the interatomic
    angles (GEOM_ANGLE data), covalent bond distances
    (GEOM_BOND data), contact distances (GEOM_CONTACT data),
    hydrogen bonds (GEOM_HBOND data) and torsion geometry
    (GEOM_TORSION data).
    Geometry data are usually redundant, in that they can be
    calculated from other more fundamental quantities in the data
    block. However, they serve the dual purposes of providing a
    check on the correctness of both sets of data and of enabling
    the most important geometric data to be identified for
    publication by setting the appropriate publication flag.
;
    _name.category_id             MODEL
    _name.object_id               GEOM
    _category_key.name            '_geom.model_id'

save_

save_geom.model_id

    _definition.id                '_geom.model_id'
    _definition.update            2025-06-04
    _description.text
;
    A code identifying the model to which the geometry relates.
;
    _name.category_id             geom
    _name.object_id               model_id
    _name.linked_item_id          '_model.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_GEOM_ANGLE

    _definition.id                GEOM_ANGLE
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2025-06-04
    _description.text
;
    The CATEGORY of data items used to specify the geometry angles in the
    structural model as derived from the atomic sites.
;
    _name.category_id             GEOM
    _name.object_id               GEOM_ANGLE

    loop_
      _category_key.name
         '_geom_angle.atom_site_label_1'
         '_geom_angle.atom_site_label_2'
         '_geom_angle.atom_site_label_3'
         '_geom_angle.model_id'
         '_geom_angle.site_symmetry_1'
         '_geom_angle.site_symmetry_2'
         '_geom_angle.site_symmetry_3'

save_

save_geom_angle.model_id

    _definition.id                '_geom_angle.model_id'
    _definition.update            2025-06-04
    _description.text
;
    A code identifying the model to which the geometry relates.
;
    _name.category_id             geom_angle
    _name.object_id               model_id
    _name.linked_item_id          '_model.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_GEOM_BOND

    _definition.id                GEOM_BOND
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2025-06-04
    _description.text
;
    The CATEGORY of data items used to specify the geometry bonds in the
    structural model as derived from the atomic sites.
;
    _name.category_id             GEOM
    _name.object_id               GEOM_BOND

    loop_
      _category_key.name
         '_geom_bond.atom_site_label_1'
         '_geom_bond.atom_site_label_2'
         '_geom_bond.model_id'
         '_geom_bond.site_symmetry_1'
         '_geom_bond.site_symmetry_2'

save_

save_geom_bond.model_id

    _definition.id                '_geom_bond.model_id'
    _definition.update            2025-06-04
    _description.text
;
    A code identifying the model to which the geometry relates.
;
    _name.category_id             geom_bond
    _name.object_id               model_id
    _name.linked_item_id          '_model.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_GEOM_CONTACT

    _definition.id                GEOM_CONTACT
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2025-06-04
    _description.text
;
    The CATEGORY of data items used to specify the interatomic
    contact distances in the structural model.
;
    _name.category_id             GEOM
    _name.object_id               GEOM_CONTACT

    loop_
      _category_key.name
         '_geom_contact.atom_site_label_1'
         '_geom_contact.atom_site_label_2'
         '_geom_contact.model_id'
         '_geom_contact.site_symmetry_1'
         '_geom_contact.site_symmetry_2'

save_

save_geom_contact.model_id

    _definition.id                '_geom_contact.model_id'
    _definition.update            2025-06-04
    _description.text
;
    A code identifying the model to which the geometry relates.
;
    _name.category_id             geom_contact
    _name.object_id               model_id
    _name.linked_item_id          '_model.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_GEOM_HBOND

    _definition.id                GEOM_HBOND
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2025-06-04
    _description.text
;
    The CATEGORY of data items used to specify the hydrogen bond
    distances in the structural model as derived from atomic sites.
;
    _name.category_id             GEOM
    _name.object_id               GEOM_HBOND

    loop_
      _category_key.name
         '_geom_hbond.atom_site_label_D'
         '_geom_hbond.atom_site_label_H'
         '_geom_hbond.atom_site_label_A'
         '_geom_hbond.model_id'
         '_geom_hbond.site_symmetry_D'
         '_geom_hbond.site_symmetry_H'
         '_geom_hbond.site_symmetry_A'

save_

save_geom_hbond.model_id

    _definition.id                '_geom_hbond.model_id'
    _definition.update            2025-06-04
    _description.text
;
    A code identifying the model to which the geometry relates.
;
    _name.category_id             geom_hbond
    _name.object_id               model_id
    _name.linked_item_id          '_model.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_GEOM_TORSION

    _definition.id                GEOM_TORSION
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2025-06-04
    _description.text
;
    The CATEGORY of data items used to specify the torsion angles in the
    structural model as derived from the atomic sites.
;
    _name.category_id             GEOM
    _name.object_id               GEOM_TORSION

    loop_
      _category_key.name
         '_geom_torsion.atom_site_label_1'
         '_geom_torsion.atom_site_label_2'
         '_geom_torsion.atom_site_label_3'
         '_geom_torsion.atom_site_label_4'
         '_geom_torsion.model_id'
         '_geom_torsion.site_symmetry_1'
         '_geom_torsion.site_symmetry_2'
         '_geom_torsion.site_symmetry_3'
         '_geom_torsion.site_symmetry_4'

save_

save_geom_torsion.model_id

    _definition.id                '_geom_torsion.model_id'
    _definition.update            2025-06-04
    _description.text
;
    A code identifying the model to which the geometry relates.
;
    _name.category_id             geom_torsion
    _name.object_id               model_id
    _name.linked_item_id          '_model.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_MODEL_SITE

    _definition.id                MODEL_SITE
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2025-06-04
    _description.text
;
    The CATEGORY of data items used to describe atomic sites and
    connections in the proposed atomic model.
;
    _name.category_id             MODEL
    _name.object_id               MODEL_SITE

    loop_
      _category_key.name
         '_model_site.label'
         '_model_site.model_id'
         '_model_site.symop'

save_

save_model_site.model_id

    _definition.id                '_model_site.model_id'
    _definition.update            2025-06-04
    _description.text
;
    A code identifying the model to which the model site belongs.
;
    _name.category_id             model_site
    _name.object_id               model_id
    _name.linked_item_id          '_model.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_STRUCTURE

    _definition.id                STRUCTURE
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2023-10-25
    _description.text
;
    A category for collecting information about a crystallographic structure.
;
    _name.category_id             MULTIBLOCK_CORE
    _name.object_id               STRUCTURE
    _category_key.name            '_structure.id'

save_

save_structure.diffrn_id

    _definition.id                '_structure.diffrn_id'
    _definition.update            2023-01-17
    _description.text
;
    A code which identifies the diffraction conditions under which the data for
    this structure were collected.
;
    _name.category_id             structure
    _name.object_id               diffrn_id
    _name.linked_item_id          '_diffrn.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_structure.id

    _definition.id                '_structure.id'
    _definition.update            2023-10-16
    _description.text
;
    Unique identifier for a structure.
;
    _name.category_id             structure
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_structure.space_group_id

    _definition.id                '_structure.space_group_id'
    _definition.update            2023-01-17
    _description.text
;
    A code which identifies the space group associated with the structure.
;
    _name.category_id             structure
    _name.object_id               space_group_id
    _name.linked_item_id          '_space_group.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_ATOM_SITE

    _definition.id                ATOM_SITE
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-10-16
    _description.text
;
    The CATEGORY of data items used to describe atom site information
    used in crystallographic structure studies.
;
    _name.category_id             ATOM
    _name.object_id               ATOM_SITE

    loop_
      _category_key.name
         '_atom_site.label'
         '_atom_site.structure_id'

    loop_
      _description_example.case
      _description_example.detail
;
         loop_
           _atom_site.label
           _atom_site.occupancy
           _atom_site.disorder_assembly
           _atom_site.disorder_group
            C1     1      .     .
            H11A   .5     M     1
            H12A   .5     M     1
            H13A   .5     M     1
            H11B   .5     M     2
            H12B   .5     M     2
            H13B   .5     M     2
;
;
         A hypothetical example of a positional disorder description. Disorder
         assembly 'M' describes a methyl group with two alternative
         configurations '1' and '2':

                            H11B    H11A      H13B
                              .      |      .
                                .    |    .
                                  .  |  .
                                     C1 --------C2---
                                   / .  \
                                 /   .    \
                               /     .      \
                            H12A    H12B    H13A
;
;
         loop_
           _atom_site.label
           _atom_site.type_symbol
           _atom_site.fract_x
           _atom_site.fract_y
           _atom_site.fract_z
           _atom_site.occupancy
           _atom_site.disorder_assembly
           _atom_site.disorder_group
            Cu1 Cu 0.78443(2) 0.88297(4) 0.37825(2)  1       . .
            Co1 Co 0.77504(2) 0.66957(4) 0.54249(2)  0.78(3) A 1
            Mn1 Mn 0.77504(2) 0.66957(4) 0.54249(2)  0.22(3) A 2
            O1   O 0.85532(9) 0.95747(19) 0.28965(9) 1       . .
            O2   O 0.84868(9) 0.94662(19) 0.14953(8) 1       . .
            # ...
;
;
         An example of a compositional disorder description. Disorder assembly
         'A' describes a site that is simultaneously occupied by Co and Mn
         atoms which are assigned to disorder group '1' and disorder group '2'
         respectively.

         The example was created based on data from:
             Li, Ang et al. (2021). Dalton Transactions, 50(2), 681-688.
             https://doi.org/10.1039/d0dt03269g
;

save_

save_atom_site.structure_id

    _definition.id                '_atom_site.structure_id'
    _definition.update            2023-10-16
    _description.text
;
    A code identifying the structure to which this atom site belongs.
;
    _name.category_id             atom_site
    _name.object_id               structure_id
    _name.linked_item_id          '_structure.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_ATOM_SITE_ANISO

    _definition.id                ATOM_SITE_ANISO
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-10-16
    _description.text
;
    The CATEGORY of data items used to describe the anisotropic atomic
    displacement parameters of the atomic sites in a crystal structure.
;
    _name.category_id             ATOM_SITE
    _name.object_id               ATOM_SITE_ANISO

    loop_
      _category_key.name
         '_atom_site_aniso.label'
         '_atom_site_aniso.structure_id'

save_

save_atom_site_aniso.structure_id

    _definition.id                '_atom_site_aniso.structure_id'
    _definition.update            2023-10-16
    _description.text
;
    A code identifying the structure to which this atom site belongs.
;
    _name.category_id             atom_site_aniso
    _name.object_id               structure_id
    _name.linked_item_id          '_atom_site.structure_id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

    loop_
      _dictionary_audit.version
      _dictionary_audit.date
      _dictionary_audit.revision
         1.0.0                    2023-09-15
;
       All multi-block items from core 3.2.0 added.
;
         1.1.0                    2026-01-19
;
       # Update date above and add audit comments below. Remove
       this comment when ready for release.

       Add STRUCTURE and related data names and links.

       Update definitions of _cell.structure_id and
       _cell_measurement.structure_id. Removed _cell.diffrn_id.

       Update the CIF_CORE dictionary import statement with the new Head
       category name.

       Added _diffrn_radiation.diffrn_id as key for diffrn_radiation
       category.

       Added AUDIT_DATASET.

       Renamed _space_group_generator.key to _space_group_generator.id
       to reflect changes in the CIF_CORE dictionary.

       Added _model.id as key to MODEL.

       Added GEOM_* and MODEL_SITE categories with _model.id child key data
       names.

       Add DIFFRN_SOURCE category with _diffrn_source.radiation_id key data
       name.

       Add DIFFRN_DETECTOR category with _diffrn_detector.id and
        _diffrn_detector.diffrn_id key data names. Included
        _diffrn_detector.diffrn_id to maintain compatibility with imgCIF.

       Add DIFFRN_RADIATION category with _diffrn_radiation.id as key. Included
        _diffrn_radiation.diffrn_id to maintain compatibility with imgCIF.
;