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A 6-week period for review and comment now begins. If no substantive issues remain after this period, the dictionary will become official. I urge you to read the dictionary, and to encourage anyone you know that is interested in crystal topology to read the HTML version and provide feedback, either through a Github issue (https://github.com/COMCIFS/TopoCif/issues), or by you forwarding an email from them to this list.
For the record, I have appended the text dictionary to this email. It can also be viewed, along with a short history, at https://github.com/COMCIFS/TopoCif/blob/master/Topology.dic
James.
Reply to: [list | sender only]
Topology CIF dictionary for discussion and review
- To: "Discussion list of the IUCr Committee for the Maintenance of the CIFStandard (COMCIFS)" <comcifs@iucr.org>
- Subject: Topology CIF dictionary for discussion and review
- From: James Hester <jamesrhester@gmail.com>
- Date: Tue, 27 Feb 2018 16:11:26 +1100
- Cc: blatov@gmail.com, davide.proserpio@unimi.it
- DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=gmail.com; s=20161025;h=mime-version:from:date:message-id:subject:to:cc;bh=4hmr3ZJ8Pm2ybl2aucR07cgeNgCt8uyArqSMhAPpQrk=;b=LJRfdgTowkL7hmEgFGjpQq1sU7dKKNOetQo9j47N7KOiz24mG/pY14Em+aq12q+Z8BGWj7pknUm+sbmsv9NGYfs3/dO3fxXWV5il4Ou/UBFGYabL3iL3fPYHpiHMkkeplDJ/FJoJpnCDQvFq8N4Kx/41dylYlNDemkw7sLiHixcYCxbJyyzTHWsn2G4/XDLbvmGbYQDDOXCNeyKO54SglwkJTo4fGz5RieXccjo3UkMz0JGaWk+DoLyuYLfoXuiJdySNkUIc0HkzqA6endW+de5ezp8Zl0lQnkrwoZs18uY7mFR4Q8v+P+uVylbJSK/2dr9IiHIEcGytvSuaks3JQA==
Dear COMCIFS,
Vladislav Blatov and Davide Proserpio have prepared a new CIF dictionary for description of topology. I have reviewed the dictionary from a technical standpoint and believe that it is now ready for the broader community to review and comment. A easily-readable, auto-generated HTML version of the dictionary is available at http://comcifs.github.io/Topology.dic.html.--
T +61 (02) 9717 9907
F +61 (02) 9717 3145
M +61 (04) 0249 4148
#\#CIF_2.0
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#Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â #
#         Topology CIF dictionary                                             #
#Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â #
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data_TOPOLOGY_CIF
_dictionary.title                      TOPOLOGY_CIF
_dictionary.class                      Instance
_dictionary.version                    0.4
_dictionary.ddl_conformance            3.13.1
_dictionary.date                       2018-02-27
_description.text                     Â
;
 The Topology CIF dictionary provides datanames for describing crystal structure
 topology. This is a DRAFT version and datanames in this dictionary should not
 be used until approval by COMCIFS.
;
save_TOPOLOGY
_definition.id                         TOPOLOGY
_definition.scope                      Category
_definition.class                      Head
_description.text
                             'This category is the parent of all categories in the dictionary'
_name.object_id                        TOPOLOGY
_name.category_id                      TOPOLOGY_CIF
save_
save_topol
_definition.id                         topol
_name.category_id                      TOPOLOGY
_name.object_id                        topol
_definition.update                     2018-01-30
_definition.scope                      Category
_definition.class                      Set
_description.text                     Â
;Â Â Â Â Â Â Â Â Â Â Â Â
             The TOPOL category covers data on connectivity
             between atoms and structural groups and the
             related structural properties as calculated from
             the ATOM, CELL and SYMMETRY data.
;
loop_
 _description_example.detail
 _description_example.case
;Â
  Connectivity of the diamond crystal structure.
  All atoms coincide with the nodes and all bonds coincide
  with the edges, so the atomic network coincides with the
  underlying net.
;
;
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/4-x,1/4-y,z
# Other symmetry elements skipped
13 -y,-x,-z
# Other symmetry elements skipped
192 3/4-z,1/2+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C1 C 8 0.12500 0.12500 0.12500 1.0000
loop_
_topol_repres_node.label
_topol_repres_node.atom_label
C1 C1
loop_
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.site_symmetry_1
_topol_link.site_symmetry_2
_topol_link.distance
_topol_link.voronoi_solidangle
_topol_link.type
_topol_link.multiplicity
C1 C1 1_0_0_0 13_0_0_0 1.5446 22.04 v 16
_topol_repres.overall_topology_RCSR dia
;
;Â
  Connectivity of an underlying net of the calcite
  (CaCO3) crystal structure. The nodes of the underlying
  net correspond to Ca atoms and carbonate (CO3) groups.
  The underlying net has the NaCl (pcu-b in the RCSR
  nomenclature) topology.
;
;
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
# Other symmetry elements elided
20 1/3+x-y,2/3-y,1/6-z
# Other symmetry elements elided
36 1/3-y,2/3-x,1/6+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C1 C 6 0.00000 0.00000 0.25000 1.0000
O1 O 18 0.25930 0.00000 0.25000 1.0000
Ca1 Ca 6 0.00000 0.00000 0.00000 1.0000
loop_
_topol_repres_node.label
_topol_repres_node.chemical_formula_sum
_topol_repres_node.fract_x
_topol_repres_node.fract_y
_topol_repres_node.fract_z
ZA1 Ca 0.00000 0.00000 0.25000
ZB1 CO3 0.00000 0.00000 0.00000
loop_
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.site_symmetry_1
_topol_link.site_symmetry_2
_topol_link.distance
_topol_link.type
_topol_link.multiplicity
ZA1 ZB1 1_0_0_0 20_-1_-1_0 3.2122 v 36
_topol_repres.overall_topology_RCSR pcu-b
;
;Â
  Connectivity of an underlying net of the cuprite (Cu2O)
  crystal structure. Oxygen atoms coincide with the nodes,
  while copper atoms represent the edges. There are two
  interpenetrating networks of the diamond topology.
;
;
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,z
# Symmetry elements elided
13 -y,-x,-z
# Symmetry elements elided
48 1/2-z,y,1/2-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O1 O 2 0.25000 0.25000 0.25000 1.0000
Cu1 Cu 4 0.00000 0.00000 0.00000 1.0000
loop_
_topol_repres_node.label
_topol_repres_node.atom_label
Node1 O1
loop_
_topol_link.id
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.site_symmetry_1
_topol_link.site_symmetry_2
_topol_link.type
_topol_link.multiplicity
1 Node1 Node1 1_0_0_0 13_0_0_0 v 4
loop_
_topol_repres_edge.id
_topol_repres_edge.chemical_formula_sum
1 Cu1
_topol_repres.overall_topology_RCSR dia
_topol_repres_entangl.type interp
_topol_repres_entangl.interp_deg 2
_topol_repres_entangl.interp_class Ia
;
save_
save__topol.repres_occurrence_total
_definition.id                         '_topol.repres_occurrence_total'
_name.category_id                      topol
_name.object_id                        repres_occurrence_total
_definition.update                     2018-02-13
_description.text                     Â
;
    The total number of occurrences in literature and databases of the
    underlying net topology at the time the data file was prepared.
;
_type.contents                         Count
_type.purpose                          Number
_type.source                           Assigned
_type.container                        Single
save_
save__topol.special_details
_definition.id                         '_topol.special_details'
_name.category_id                      topol
_name.object_id                        special_details
_definition.update                     2018-01-30
_description.text                     Â
;Â Â Â
    The description of topological information not covered by the
    existing data names in the topology categories.
;
_type.contents                         Text
_type.purpose                          Describe
_type.source                           Assigned
_type.container                        Single
save_
save_topol_link
_definition.id                         topol_link
_name.category_id                      TOPOLOGY
_name.object_id                        topol_link
_definition.update                     2018-01-30
_definition.scope                      Category
_definition.class                      Loop
_description.text                     Â
;Â Â Â Â Â Â Â Â Â
          The TOPOL_LINK category describes the crystal structure
          connectivity and encodes the weighted colored labeled quotient
          graph, from which the whole periodic net describing the
          overall topology of the crystal structure can be restored.
          The connections described in TOPOL_LINK may correspond to
          any vectors in the structure, not just bonds or contacts. The
          nodes that are linked are listed in TOPOL_REPRES_NODE.
;
loop_
 _category_key.name
        '_topol_link.id'
save_
save__topol_link.node_label_1
_definition.id                         '_topol_link.node_label_1'
_name.category_id                      topol_link
_name.object_id                        node_label_1
_definition.update                     2018-01-30
_type.contents                         Code
_description.text                     Â
;Â Â Â
    The labels of two nodes that form a link. These must match
    nodes specified in topol_repres_node
;
_type.purpose                          Link
_type.source                           Related
_type.container                        Single
_name.linked_item_id                   '_topol_repres_node.label'
save_
save__topol_link.node_label_2
_definition.id                         '_topol_link.node_label_2'
_name.category_id                      topol_link
_name.object_id                        node_label_2
_definition.update                     2018-01-30
_type.contents                         Code
_description.text                     Â
;Â Â Â
    The labels of two nodes that form a link. These must match
    nodes specified in topol_repres_node
;
_type.purpose                          Link
_type.source                           Related
_type.container                        Single
_name.linked_item_id                   '_topol_repres_node.label'
save_
save_topol_link.distance
_definition.id                         '_topol_link.distance'
_name.category_id                      topol_link
_name.object_id                        distance
_definition.update                     2018-01-30
_description.text                      'The link length in angstroms.'
_enumeration.range                     0.:
_type.contents                         Real
_type.purpose                          Measurand
_type.source                           Derived
_type.container                        Single
_units.code                            angstroms
save_
save_topol_link.id
_definition.id                         '_topol_link.id'
_name.category_id                      topol_link
_name.object_id                        id
_definition.update                     2018-01-30
_description.text                      'The identifier of the link.'
_type.contents                         Code
_type.purpose                          Key
_type.source                           Assigned
_type.container                        Single
save_
save_topol_link.multiplicity
_definition.id                         '_topol_link.multiplicity'
_name.category_id                      topol_link
_name.object_id                        multiplicity
_definition.update                     2018-01-30
_description.text                      'The number of these links in the unit cell.'
_enumeration.range                     1:
_type.contents                         Integer
_type.purpose                          Number
_type.source                           Derived
_type.container                        Single
save_
save_topol_link.site_symmetry_1
_definition.id                         '_topol_link.site_symmetry_1'
_name.category_id                      topol_link
_name.object_id                        site_symmetry_1
_definition.update                     2018-01-30
_type.contents                         Code
_description.text                     Â
;Â Â Â
    The symmetry code of each node as the symmetry-equivalent
    position number n and the cell translation number xyz. These
    numbers are combined to form the code n_x_y_z. The character
    string n_x_y_z is composed as follows: n refers to the symmetry
    operation that is applied to the coordinates of the node. It
    must match a number given in _space_group.symop_id. x, y and z
    are the translations that are subsequently applied to the
    symmetry-transformed coordinates to generate the node used in
    calculating the link. x, y and z can be any integer values.
    Note that this is a different convention to that used in the
    core dictionary.
;
loop_
 _description_example.case
        21_1_1_0
_type.purpose                          Encode
_type.source                           Derived
_type.container                        Single
save_
save_topol_link.site_symmetry_2
_definition.id                         '_topol_link.site_symmetry_2'
_name.category_id                      topol_link
_name.object_id                        site_symmetry_2
_definition.update                     2018-01-30
_type.contents                         Code
_description.text                     Â
;
    The symmetry code of each node as the symmetry-equivalent
    position number n and the cell translation number xyz. These
    numbers are combined to form the code n_x_y_z. The character
    string n_x_y_z is composed as follows: n refers to the symmetry
    operation that is applied to the coordinates of the node. It
    must match a number given in _space_group_symop_id. x, y and z
    are the translations that are subsequently applied to the
    symmetry-transformed coordinates to generate the node used in
    calculating the link. x, y and z can be any integer values.
    Note that this is a different convention to that used in the
    core dictionary.
;
loop_
 _description_example.case
        21_1_1_0
_type.purpose                          Encode
_type.source                           Derived
_type.container                        Single
save_
save_topol_link.type
_definition.id                         '_topol_link.type'
_name.category_id                      topol_link
_name.object_id                        type
_definition.update                     2018-02-06
_type.container                        Single
_type.purpose                          State
_description.text                     Â
;
    The chemical bond type associated with the connection between the
    two sites.
;
_type.contents                         Code
loop_
 _enumeration_set.state
 _enumeration_set.detail
        sg       'single bond'     Â
        db       'double bond'     Â
        tr       'triple bond'     Â
        qd       'quadruple bond'  Â
        ar       'aromatic bond'   Â
        dl       'delocalized double bond'   Â
        v        'valence bond'    Â
        pi       'pi bond'         Â
        hb       'hydrogen bond'   Â
        s        'specific bond'   Â
        hg       'halogen bond'    Â
        vw       'van der Waals contact'     Â
        no       'no bond'         Â
        ab       'any kind of bond (unspecified)'
_type.source                           Assigned
save_
save_topol_link.voronoi_solidangle
_definition.id                         '_topol_link.voronoi_solidangle'
_name.category_id                      topol_link
_name.object_id                        voronoi_solidangle
_definition.update                     2018-02-06
_enumeration.range                     1:50
_description.text                     Â
;
    The solid angle fraction of the interatomic contact A-X, which is
    the percentage of the sphere of unit radius cut by the pyramid with the
    basal face of the Voronoi polyhedron of A or X, the two atoms defining
    the contact. The total solid angle (the whole sphere) is equal to 100.
    The face used is that corresponding to the A-X interatomic contact.
;
_type.contents                         Real
_type.purpose                          Measurand
_type.source                           Derived
_type.container                        Single
_units.code                            none
save_
save_topol_repres
_definition.id                         topol_repres
_name.category_id                      TOPOLOGY
_name.object_id                        topol_repres
_definition.update                     2018-01-30
_definition.scope                      Category
_definition.class                      Set
_description.text                     Â
;
    The TOPOL_REPRES category describes a particular crystal
    structure representation, which corresponds to the periodic
    (underlying) net topology specified in the TOPOL_BOND
    category. The underlying net is the net of centroids of
    structural units. The edges of this net represent the links
    between the units.
;
save_
save__topol_repres.genus
_definition.id                         '_topol_repres.genus'
_name.category_id                      topol_repres
_name.object_id                        genus
_definition.update                     2018-02-06
_description.text                     Â
;Â Â Â
    The genus of the underlying net, defined as the cyclomatic number of its
    own quotient graph: g = 1 + e - v, where e and v are the number of
    edges and vertices in the quotient graph. The quotient graph is a finite
    graph that contains all of the information of the periodic net: the vertices
    of the graph are the vertices of a translational repeat unit and the edges
    are all the edges of the repeat unit. See O. Delgado_Friedrichs, M. O'Keeffe
    J. Sol. State Chem. 178 (2005) 2480-2485
;
_type.contents                         Index
_type.purpose                          Number
_type.source                           Derived
_type.container                        Single
save_
save__topol_repres.overall_topology
_definition.id                         '_topol_repres.overall_topology'
_name.category_id                      topol_repres
_name.object_id                        overall_topology
_definition.update                     2018-01-30
_description.text                     Â
;
    The overall topology symbol in an arbitrary form.
;
_type.contents                         Text
loop_
 _description_example.case
        'face-centered cubic topology'
_type.purpose                          Describe
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres.overall_topology_EPINET
_definition.id                         '_topol_repres.overall_topology_EPINET'
_name.category_id                      topol_repres
_name.object_id                        overall_topology_EPINET
_definition.update                     2018-01-30
_description.text                     Â
;
    The identifier for the overall topology as listed
    in the EPINET database at http://epinet.anu.edu.au
;
_type.contents                         Text
loop_
 _description_example.case
        sqc6
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres.overall_topology_RCSR
_definition.id                         '_topol_repres.overall_topology_RCSR'
_name.category_id                      topol_repres
_name.object_id                        overall_topology_RCSR
_definition.update                     2018-01-30
_description.text                     Â
;
    The overall topology symbol according to the RCSR nomenclature described
    by O'Keeffe, M., Peskov, M.A., Ramsden S. J., Yaghi O.M. (2008) Acc. Chem.
    Res. 41, 1782-1789.
;
_type.contents                         Text
loop_
 _description_example.case
        dia
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres.overall_topology_SP
_definition.id                         '_topol_repres.overall_topology_SP'
_name.category_id                      topol_repres
_name.object_id                        overall_topology_SP
_definition.update                     2018-01-30
_description.text                     Â
;
    The overall topology symbol according to the nomenclature of
    Fischer for sphere packings described in Koch, E., Fischer, W.
    and Sowa, H. (2006) Acta Cryst. A62, 152-167.
;
_type.contents                         Text
loop_
 _description_example.case
        4/6/c1
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres.overall_topology_TOPOS
_definition.id                         '_topol_repres.overall_topology_TOPOS'
_name.category_id                      topol_repres
_name.object_id                        overall_topology_TOPOS
_definition.update                     2018-02-06
_description.text                     Â
;
    The overall topology symbol according to the TOPOS nomenclature. TOPOS
    symbols NDn are interpreted as follows: N is a sequence of degrees
    (coordination numbers) of all independent nodes; D is one of the letters
    C (chain), L (layer) or T (three-periodic) designating the dimensionality
    of the net; and n enumerates non-isomorphic nets with a given ND sequence.
    For finite (molecular) graphs the symbols NMK-n are used, where k is the
    number of vertices (atoms) in the graph. See Alexandrov, E.V., Blatov, V.A.,
    Kochetkov, A.V. & Proserpio, D.M. (2011) CrystEngComm, 13, 3947-3958.
;
_type.contents                         Text
loop_
 _description_example.case
        '3,3,4T3'
_description_example.detail           Â
;
   The third three-periodic trinodal net with two 3-coordinated and one
   4-coordinated independent nodes
;
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres.period
_definition.id                         '_topol_repres.period'
_name.category_id                      topol_repres
_name.object_id                        period
_definition.update                     2018-01-30
_type.container                        Single
_type.purpose                          State
_description.text                     Â
;
    Periodicity of the underlying net. The allowed data values
    have the following meaning:
        0        0-periodic (finite)       Â
        1        1-periodic (chain)       Â
        2        2-periodic (layer)        Â
        3        3-periodic (framework)
;
_type.contents                         Count
_enumeration.range                     0:3
_type.source                           Derived
save_
save__topol_repres.td10
_definition.id                         '_topol_repres.td10'
_name.category_id                      topol_repres
_name.object_id                        td10
_definition.update                     2018-01-30
_description.text                     Â
;
    The topological density TD10 of the underlying net. This is the cumulative
    sum of the first ten shells of topological neighbours including the central
    atom. For structures with more than one kind of vertex in the asymmetric
    unit the value given is a weighted average over the vertices.
;
_type.contents                         Index
_type.purpose                          Number
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres.total_point_symbol
_definition.id                         '_topol_repres.total_point_symbol'
_name.category_id                      topol_repres
_name.object_id                        total_point_symbol
_definition.update                     2018-01-30
_description.text                     Â
;
    The total point symbol of the underlying net. This value summarizes all the
    point symbols for the non-equivalent nodes with their stoichiometric
    coefficients.
;
_type.contents                         Text
loop_
 _description_example.case
 _description_example.detail
        '{6^6}'  'Point symbol for diamond'  Â
        '{4.6^2}_2{4^2.6^10.8^3}'    '3,6-coordinated underlying net of TiO2'
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_edge
_definition.id                         topol_repres_edge
_name.category_id                      TOPOLOGY
_name.object_id                        topol_repres_edge
_definition.update                     2018-01-30
_definition.scope                      Category
_definition.class                      Loop
_description.text                     Â
;
   The TOPOL_REPRES_EDGE category describes the chemical composition of
   the edges of the underlying net.
;
_category_key.name                     '_topol_repres_edge.id'
save_
save__topol_repres_edge.chemical_formula_iupac
_definition.id                         '_topol_repres_edge.chemical_formula_iupac'
_name.category_id                      topol_repres_edge
_name.object_id                        chemical_formula_iupac
_definition.update                     2018-01-30
_description.text                     Â
;Formula of the residue or ion, which corresponds to the node
    expressed in conformance with IUPAC rules.
;
_type.contents                         Text
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_edge.chemical_formula_moiety
_definition.id                         '_topol_repres_edge.chemical_formula_moiety'
_name.category_id                      topol_repres_edge
_name.object_id                        chemical_formula_moiety
_definition.update                     2018-01-30
_description.text                     Â
;Formula of the residue or ion, which corresponds to the node.
    The formula is written in accordance with the rules of the
    _chemical_formula_moiety tag.
;
_type.contents                         Text
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_edge.chemical_formula_sum
_definition.id                         '_topol_repres_edge.chemical_formula_sum'
_name.category_id                      topol_repres_edge
_name.object_id                        chemical_formula_sum
_definition.update                     2018-01-30
_description.text                     Â
;Formula of the residue or ion, which corresponds to the node.
    The formula is written in accordance with the rules of the
    _chemical_formula_sum tag.
;
_type.contents                         Text
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_edge.id
_definition.id                         '_topol_repres_edge.id'
_name.category_id                      topol_repres_edge
_name.object_id                        id
_definition.update                     2018-01-30
_description.text                     Â
;The label of the edge. These must match labels
    specified as _topol_link.id in the topol_link list.
;
_name.linked_item_id                   '_topol_link.id'
_type.contents                         Code
_type.purpose                          Link
_type.source                           Related
_type.container                        Single
save_
save_topol_repres_entangl
_definition.id                         topol_repres_entangl
_name.category_id                      TOPOLOGY
_name.object_id                        topol_repres_entangl
_definition.update                     2018-01-30
_definition.scope                      Category
_definition.class                      Set
_description.text                     Â
;The TOPOL_REPRES_ENTANGL category describes entanglements in the
    underlying net. An entangled net can be separated into two or
    more motifs.
;
save_
save__topol_repres_entangl.interp_class
_definition.id                         '_topol_repres_entangl.interp_class'
_name.category_id                      topol_repres_entangl
_name.object_id                        interp_class
_definition.update                     2018-01-30
_type.container                        Single
_type.purpose                          State
_description.text                     Â
;
    The class of the interpenetration as defined in Baburin I. A.,
    Blatov V. A., Carlucci L., Ciani G., Proserpio D. M. J. (2005)
    Solid State Chem., 178, 2452-2474. The classes are determined
    based on the way in which the overall net is generated from
    individual identical motifs using combinations of translations
    and symmetry elements.
;
_type.contents                         Text
loop_
 _enumeration_set.state
 _enumeration_set.detail
        Ia       'all nets generated by a single translation'    Â
        Ib       'at least two vectors required to generate all nets'      Â
        IIa      'all nets related by a single symmetry element' Â
        IIb      'at least two symmetry elements required to generate all nets'     Â
        IIIa     'all nets generated by a combination of a single translation and single non-translating symmetry element'  Â
        IIIb     'all nets generated by a combination of at least two translations and a single non-translating symmetry element'     Â
        IIIc     'all nets generated by a combination of a single translation and at least two non-translating symmetry elements'     Â
        IIId     'a combination of at least two translations and at least two non-translating symmetry elements required to generate all nets'
_type.source                           Assigned
save_
save__topol_repres_entangl.interp_deg
_definition.id                         '_topol_repres_entangl.interp_deg'
_name.category_id                      topol_repres_entangl
_name.object_id                        interp_deg
_definition.update                     2018-01-30
_description.text                      'The finite number of interpenetrating nets.'
_type.contents                         Index
_type.purpose                          Number
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_entangl.period
_definition.id                         '_topol_repres_entangl.period'
_name.category_id                      topol_repres_entangl
_name.object_id                        period
_definition.update                     2018-01-30
_type.container                        Single
_description.text                     Â
;
    Periodicity of the entangled array. Integers are interpreted as
    follows:
        0        '0-periodic (finite)'       Â
        1        '1-periodic (chain)'        Â
        2        '2-periodic (layer)'        Â
        3        '3-periodic (framework)'
;
_enumeration.range                     0:3
_type.contents                         Count
_type.purpose                          Number
_type.source                           Assigned
save_
save__topol_repres_entangl.type
_definition.id                         '_topol_repres_entangl.type'
_name.category_id                      topol_repres_entangl
_name.object_id                        type
_definition.update                     2018-01-30
_type.container                        Single
_type.purpose                          State
_description.text                     Â
;The type of the entanglement as described in Proserpio, D. M.
    (2010) Nat. Chem. 2, 435-436 and Carlucci L., Ciani G.,
    Proserpio D. M., Mitina T. G., Blatov V. A. (2014) Chem.
    Rev. 114, 7557-7580
;
_type.contents                         Code
loop_
 _enumeration_set.state
 _enumeration_set.detail
        borr     Borromean         Â
        brun     BrunnianÂ
        caten    catenation        Â
        interp   interpenetration  Â
        polycat_inc        'inclined polycatenation'   Â
        polycat_par        'parallel polycatenation'   Â
        polythread         polythreading     Â
        selfcat  self-catenation   Â
        undef    'no special type is assigned'
_type.source                           Assigned
save_
save_topol_repres_entangl_ERN
_definition.id                         topol_repres_entangl_ERN
_name.category_id                      TOPOLOGY
_name.object_id                        topol_repres_entangl_ERN
_definition.update                     2018-02-13
_definition.scope                      Category
_definition.class                      Loop
_description.text                     Â
;
    Topology of the entanglement described as an extended ring net (ERN).
    The name of the extended ring net is specified in one or more of the
    standard nomenclatures.
;
_category_key.name                     '_topol_repres_entangl_ERN.nomenclature'
save_
save_topol_repres_entangl_ERN.name
_definition.id                         '_topol_repres_entangl_ERN.name'
_name.category_id                      topol_repres_entangl_ERN
_name.object_id                        name
_definition.update                     2018-02-13
_description.text                     Â
;
    The symbol or name of the extended ring net in the specified nomenclature.
;
_type.contents                         Text
_type.purpose                          Describe
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_entangl_ERN.nomenclature
_definition.id                         '_topol_repres_entangl_ERN.nomenclature'
_name.category_id                      topol_repres_entangl_ERN
_name.object_id                        nomenclature
_definition.update                     2018-02-13
_description.text                     Â
;
    The nomenclature used to describe the extended ring net. See the TOPOL_REPRES
    category for detailed information on the source for the nomenclatures.
;
_type.contents                         Code
loop_
 _enumeration_set.state
 _enumeration_set.detail
        TOPOS    'The TOPOS nomenclature'    Â
        SP       'Sphere packing'  Â
        RCSR     'RCSR nomenclature'         Â
        Epinet   'Epinet database identifier'Â
        Arbitrary          'Non-standard identifier'
_type.purpose                          Key
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_entangl_HRN
_definition.id                         topol_repres_entangl_HRN
_name.category_id                      TOPOLOGY
_name.object_id                        topol_repres_entangl_HRN
_definition.update                     2018-02-13
_definition.scope                      Category
_definition.class                      Loop
_description.text                     Â
;Topology of the entanglement described as a Hopf ring net (HRN).
    The name of the extended ring net is specified in one or more of the
    standard nomenclatures.
;
_category_key.name                     '_topol_repres_entangl_HRN.nomenclature'
save_
save_topol_repres_entangl_HRN.name
_definition.id                         '_topol_repres_entangl_HRN.name'
_name.category_id                      topol_repres_entangl_HRN
_name.object_id                        name
_definition.update                     2018-02-13
_description.text
                                       'The symbol or name of the Hopf ring net in the specified nomenclature.'
_type.contents                         Text
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_entangl_HRN.nomenclature
_definition.id                         '_topol_repres_entangl_HRN.nomenclature'
_name.category_id                      topol_repres_entangl_HRN
_name.object_id                        nomenclature
_definition.update                     2018-02-13
_description.text                     Â
;The nomenclature used to describe the Hopf ring net. See the TOPOL_REPRES
    category for detailed information on the source for the nomenclatures.
;
_type.contents                         Code
loop_
 _enumeration_set.state
 _enumeration_set.detail
        TOPOS    'The TOPOS nomenclature'    Â
        SP       'Sphere packing'  Â
        RCSR     'RCSR nomenclature'         Â
        Epinet   'Epinet database identifier'Â
        Arbitrary          'Non-standard identifier'
_type.purpose                          Key
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_node
_definition.id                         topol_repres_node
_name.category_id                      TOPOLOGY
_name.object_id                        topol_repres_node
_definition.update                     2018-02-06
_definition.scope                      Category
_definition.class                      Set
_description.text                     Â
;The TOPOL_REPRES_NODE category describes the chemical composition, structure
    and topological properties of the nodes of the underlying net.
    See Blatov V.A., O'Keeffe M., Proserpio D. M. CrystEngComm, 2010, 12, 44-48.
    Nodes may be specified by reference to atom sites, or by explicitly giving their
    coordinates.
;
loop_
 _category_key.name
        '_topol_repres_node.label'
save_
save__topol_repres_node.atom_label
_definition.id                         '_topol_repres_node.atom_label'
_name.object_id                        atom_label
_name.category_id                      topol_repres_node
_definition.class                      Datum
_description.text
                                       'The atom label corresponding to this node. Not all nodes have to coincide with atom sites.'
_type.purpose                          Link
_type.source                           Related
_type.container                        Single
_type.contents                         Code
_name.linked_item_id                   '_atom_site.label'
save_
save__topol_repres_node.chemical_formula_iupac
_definition.id                         '_topol_repres_node.chemical_formula_iupac'
_name.category_id                      topol_repres_node
_name.object_id                        chemical_formula_iupac
_definition.update                     2018-01-30
_description.text                     Â
;Formula of the residue or ion, which corresponds to the node
    expressed in conformance with IUPAC rules.
;
_type.contents                         Text
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_node.chemical_formula_moiety
_definition.id                         '_topol_repres_node.chemical_formula_moiety'
_name.category_id                      topol_repres_node
_name.object_id                        chemical_formula_moiety
_definition.update                     2018-01-30
_description.text                     Â
;Formula of the residue or ion, which corresponds to the node.
    The formula is written in accordance with the rules of the
    _chemical_formula_moiety tag.
;
_type.contents                         Text
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_node.chemical_formula_sum
_definition.id                         '_topol_repres_node.chemical_formula_sum'
_name.category_id                      topol_repres_node
_name.object_id                        chemical_formula_sum
_definition.update                     2018-01-30
_description.text                     Â
;Formula of the residue or ion, which corresponds to the node.
    The formula is written in accordance with the rules of the
    _chemical_formula_sum tag.
;
_type.contents                         Text
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_node.CS
_definition.id                         '_topol_repres_node.CS'
_name.category_id                      topol_repres_node
_name.object_id                        CS
_definition.update                     2018-02-06
_description.text                     Â
;The coordination sequence is a sequence of numbers counting the
    atoms in the 1st, 2nd, 3rd etc. coordination shells of any given
    node in the net. In other words, the kth entry in the list is the
    number of vertices linked to the node by a path of exactly k
    steps. It is usually listed up to k=10
;
_type.contents                         Integer
_type.container                        List
loop_
 _description_example.case
 _description_example.detail
[4Â 12Â 24Â 42Â 64Â 92Â 124Â 162Â 204Â 252] 'The diamond coordination sequence'
_type.purpose                          Number
_type.source                           Derived
save_
save__topol_repres_node.ES
_definition.id                         '_topol_repres_node.ES'
_name.category_id                      topol_repres_node
_name.object_id                        ES
_definition.update                     2018-02-06
_description.text                     Â
;The extended point symbol of the node lists all shortest circuits
    for each angle for each non-equivalent atom. A(b).B(c)... there
    are b A-rings and c B-rings for all the N(N-1) circuits per node.
    It is sorted so shortest rings came first For 4-coordinated
    nodess only, the angles are grouped in opposite pairs; ab,cd and
    ac,bd and ad,bc (written in lexicographic order smallest numbers
    first).
;
_type.contents                         Text
loop_
 _description_example.case
 _description_example.detail
        6(2).6(2).6(2).6(2).6(2).6(2)          'ES for a vertex in the diamond structure'     Â
        4.6(2).4.8(3).6(2).6(2)      'ES for one vertex of feldspar net'   Â
        7(2).9(2).7(3).7(3).7(3).7(3)          'ES for the vertex of qzd net'       Â
        4.4.4.4.6(3).6(3).6(5).6(5).6(5).6(5)  'ES for the vertex of 5-c sqp net'
_type.purpose                          Encode
_type.source                           Derived
_type.container                        Single
save_
save__topol_repres_node.fract_x
_definition.id                         '_topol_repres_node.fract_x'
_name.object_id                        fract_x
_name.category_id                      topol_repres_node
_definition.class                      Datum
_import.get [{'save':fract_coord 'file':templ_attr.cif}]
save_
save__topol_repres_node.fract_y
_definition.id                         '_topol_repres_node.fract_y'
_name.object_id                        fract_y
_name.category_id                      topol_repres_node
_definition.class                      Datum
_import.get [{'save':fract_coord 'file':templ_attr.cif}]
save_
save__topol_repres_node.fract_z
_definition.id                         '_topol_repres_node.fract_z'
_name.object_id                        fract_z
_name.category_id                      topol_repres_node
_definition.class                      Datum
_import.get [{'save':fract_coord 'file':templ_attr.cif}]
save_
save__topol_repres_node.label
_definition.id                         '_topol_repres_node.label'
_name.category_id                      topol_repres_node
_name.object_id                        label
_definition.update                     2018-01-30
_description.text                     Â
;The label of the node, which corresponds to a particular
    node of the crystal structure representation.
;
_type.contents                         Text
_type.purpose                          Key
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_node.point_symbol
_definition.id                         '_topol_repres_node.point_symbol'
_name.category_id                      topol_repres_node
_name.object_id                        point_symbol
_definition.update                     2018-02-06
_description.text                     Â
;The (short) point symbol of the node. This lists the number and size of
    the shortest closed chains of connected nodes (circuits) starting from
    any non-equivalent node in the net. For a N-coordinated node there are
    N(N-1) circuits
;
_type.contents                         Text
loop_
 _description_example.case
 _description_example.detail
        6^6      'Point symbol for a diamond vertex'   Â
        4^2.6^3.8          'Point symbol for a feldspar 4-coordinated vertex'       Â
        7^5.9    'Point symbol for the vertex of 4-c qzd net'    Â
        4^4.6^6  'Point symbol for the vertex of 5-c sqp net'
_type.purpose                          Encode
_type.source                           Derived
_type.container                        Single
save_
save__topol_repres_node.symmetry_multiplicity
_definition.id                         '_topol_repres_node.symmetry_multiplicity'
_name.object_id                        symmetry_multiplicity
_name.category_id                      topol_repres_node
_definition.class                      Datum
_description.text                     Â
;The number of different sites that are generated by the
    application of the space-group symmetry to the coordinates
    given for this site. It is equal to the multiplicity given
    for this Wyckoff site in International Tables for Cryst.
    Vol. A (2002).
;
_type.purpose                          Number
_type.source                           Derived
_type.container                        Single
_type.contents                         Index
_enumeration.range                     1:192
_definition.update                     2018-02-23
save_
save__topol_repres_node.VS
_definition.id                         '_topol_repres_node.VS'
_name.category_id                      topol_repres_node
_name.object_id                        VS
_definition.update                     2018-02-06
_description.text                     Â
;The vertex symbol of a node provides similar information to the
    extended point symbol, but only for rings, which are circuits
    that contain no shortcuts, that is, are not the sum of two
    smaller circuits. There may be circuits that cannot be rings. If
    there are no rings meeting at a particular angle of the node, the
    symbol '*' is used instead of the A^a symbol. It is sorted so
    shortest rings came first For 4-coordinated nodess only, the
    angles are grouped in opposite pairs; ab,cd and ac,bd and ad,bc
    (written in lexicographic order smallest numbers first). In the
    ordering the symbol '*' is equivalent to zero.
;
_type.contents                         Text
loop_
 _description_example.case
 _description_example.detail
        6(2).6(2).6(2).6(2).6(2).6(2)          'Vertex symbol for diamond' Â
        4.6(2).4.8.6.6(2)  'VS for one vertex of feldspar net'   Â
        7(2).*.7(3).7(3).7(3).7(3)   'VS for the vertex of qzd net'        Â
        4.4.4.4.6.6.6(5).6(5).6(5).6(5)        'VS for the vertex of 5-c sqp net'
_type.purpose                          Encode
_type.source                           Derived
_type.container                        Single
save_
save__topol_repres_node.Wyckoff_symbol
_definition.id                         '_topol_repres_node.Wyckoff_symbol'
_name.object_id                        Wyckoff_symbol
_name.category_id                      topol_repres_node
_definition.class                      Datum
_description.text                     Â
;The Wyckoff symbol (letter) as listed in the space-group section
    of International Tables for Crystallography, Vol. A (1987).
;
_definition.update                     2018-02-23
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
_type.contents                         Code
save_
save_topol_repres_occurrence
_definition.id                         topol_repres_occurrence
_name.category_id                      TOPOLOGY
_name.object_id                        topol_repres_occurrence
_definition.update                     2018-01-30
_definition.scope                      Category
_definition.class                      Loop
_description.text                     Â
;The TOPOL_REPRES_OCCURRENCE category describes the occurrence of the
    underlying net topology in crystal structures.
;
_category_key.name                     '_topol_repres_occurrence.id'
save_
save__topol_repres_occurrence.refcode
_definition.id                         '_topol_repres_occurrence.refcode'
_name.category_id                      topol_repres_occurrence
_name.object_id                        refcode
_definition.update                     2018-01-30
_description.text                     Â
;Reference code in a crystallographic database to the
    crystallographic data of the crystal structure with the
    underlying net topology.
;
_type.contents                         Text
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_occurrence.reference
_definition.id                         '_topol_repres_occurrence.reference'
_name.category_id                      topol_repres_occurrence
_name.object_id                        reference
_definition.update                     2018-01-30
_description.text                     Â
;Reference to a publication, where a crystal structure with the
    underlying net topology was characterized.
;
_type.contents                         Text
_type.purpose                          Describe
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_occurrence.id
_definition.id                         '_topol_repres_occurrence.id'
_name.category_id                      topol_repres_occurrence
_name.object_id                        id
_definition.update                     2018-02-13
_description.text                      'A unique identifier for the literature or database reference'
_type.contents                         Text
_type.purpose                          Key
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_tiling
_definition.id                         topol_repres_tiling
_name.category_id                      TOPOLOGY
_name.object_id                        topol_repres_tiling
_definition.update                     2018-02-06
_definition.scope                      Category
_definition.class                      Set
_description.text                     Â
;
    The TOPOL_REPRES_TILING category describes the natural tiling
    corresponding to the underlying net. A tiling is a
    partition of crystal space using generalised polyhedra, and a
    natural tiling is one for which tiles are the smallest possible
    that conserve the full symmetry of the net and for which the
    faces are all locally strong rings. This means that there is no
    single largest face (face with the largest number of vertices)
    as such a face will be the some of the other smaller faces.
    The tile signature contains the sizes of the tile faces and
    the number of faces of a given size in the tile.
    See: Blatov V. A., Delgado-Friedrichs, O., O'Keeffe M.,
    Proserpio D. M.  Acta Cryst. 2007, A63, 418-425
;
save_
save__topol_repres_tiling.Dsize
_definition.id                         '_topol_repres_tiling.Dsize'
_name.category_id                      topol_repres_tiling
_name.object_id                        Dsize
_definition.update                     2018-01-30
_description.text                     Â
;
    The number of distinct (not symmetry-related) chambers in the
    tiling.
;
_type.contents                         Index
_type.purpose                          Number
_type.source                           Derived
_type.container                        Single
save_
save__topol_repres_tiling.dual
_definition.id                         '_topol_repres_tiling.dual'
_name.category_id                      topol_repres_tiling
_name.object_id                        dual
_definition.update                     2018-01-30
_description.text                     Â
;
    The overall topology symbol of the dual net, which corresponds
    to the net of the dual of the natural tiling.
;
_type.contents                         Text
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_tiling.edges
_definition.id                         '_topol_repres_tiling.edges'
_name.category_id                      topol_repres_tiling
_name.object_id                        edges
_definition.update                     2018-01-30
_description.text                     Â
;
    Number of independent tile edges in the natural tiling.
;
_type.contents                         Index
_type.purpose                          Number
_type.source                           Recorded
_type.container                        Single
save_
save__topol_repres_tiling.faces
_definition.id                         '_topol_repres_tiling.faces'
_name.category_id                      topol_repres_tiling
_name.object_id                        faces
_definition.update                     2018-01-30
_description.text                     Â
;
    Number of independent tile faces in the natural tiling.
;
_type.contents                         Index
_type.purpose                          Number
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_tiling.signature
_definition.id                         '_topol_repres_tiling.signature'
_name.category_id                      topol_repres_tiling
_name.object_id                        signature
_definition.update                     2018-02-06
_description.text                     Â
;
    The tiling signature, written in the form \a[A^a^ . B^b^ ...]+\b[C^c^ . D^d^ ...]+...,
    where square brackets envelop tile symbols, \a,\b,... are stoichiometric
    coefficients, A, B, C, D, ... are sizes of tile faces, a,b,c,d, ... are
    numbers of the faces of a given size in the tile.
    The signature is written in a lexicographic order, smallest numbers first:Â
    5[6^4^]+[6^3^] = 56463 better than [6^3^]+5[6^4^] = 63564Â
;
_type.contents                         Text
loop_
 _description_example.case
 _description_example.detail
        '[6^4]'  'Natural tiling for diamond'Â
        '3[4^6]+[4^6.6^8]+[4^12.6^8.8^6]'      'Natural tiling for zeolite LTA'
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_tiling.tiles
_definition.id                         '_topol_repres_tiling.tiles'
_name.category_id                      topol_repres_tiling
_name.object_id                        tiles
_definition.update                     2018-01-30
_description.text                     Â
;
    Number of independent tiles in the natural tiling.
;
_type.contents                         Index
_type.purpose                          Number
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_tiling.vertices
_definition.id                         '_topol_repres_tiling.vertices'
_name.category_id                      topol_repres_tiling
_name.object_id                        vertices
_definition.update                     2018-01-30
_description.text                     Â
;
    Number of independent tile vertices in the natural tiling.
;
_type.contents                         Index
_type.purpose                          Number
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_tiling_faces
_definition.id                         topol_repres_tiling_faces
_name.category_id                      TOPOLOGY
_name.object_id                        topol_repres_tiling_faces
_definition.update                     2018-02-13
_definition.scope                      Category
_definition.class                      Loop
_description.text                     Â
;
    The TOPOL_REPRES_TILING_FACES category tabulates the faces
    belonging to each tile in the tiling. Together with the
    TOPOL_REPRES_TILING_TILES category it tabulates the information
    contained in _topol_repres_tiling.signature. See the
    TOPOL_REPRES_TILING category for further information.
;
loop_
 _category_key.name
        '_topol_repres_tiling_faces.tile_id'  Â
        '_topol_repres_tiling_faces.size'
loop_
 _description_example.detail
 _description_example.case
        'Expanded description of 3[4^6^]+[4^6^.6^8^]+[4^12^.6^8^.8^6^] tiling'    Â
;
   loop_
     _topol_repres_tiling_tile.id
     _topol_repres_tiling_tile.count
     a    3
     b    1
     c    1
   loop_
     _topol_repres_tiling_faces.tile_id
     _topol_repres_tiling_faces.size
     _topol_repres_tiling_faces.count
     a   4  6
     b   4  6
     b   6  8
     c   4  12
     c   6  8
     c   8  6
;
save_
save_topol_repres_tiling_faces.count
_definition.id                         '_topol_repres_tiling_faces.count'
_name.category_id                      topol_repres_tiling_faces
_name.object_id                        count
_definition.update                     2018-02-13
_description.text                     Â
;
    The number of faces of this size in the tile
;
_type.contents                         Index
_type.purpose                          Number
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_tiling_faces.size
_definition.id                         '_topol_repres_tiling_faces.size'
_name.category_id                      topol_repres_tiling_faces
_name.object_id                        size
_definition.update                     2018-02-13
_description.text                     Â
;
    The size of the tile face.
;
_type.contents                         Count
_enumeration.range                     3:
_type.purpose                          Number
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_tiling_faces.tile_id
_definition.id                         '_topol_repres_tiling_faces.tile_id'
_name.category_id                      topol_repres_tiling_faces
_name.object_id                        tile_id
_definition.update                     2018-02-13
_description.text                     Â
;
    The tile to which this face belongs. It must be one of the values provided
    in _topol_repres_tiling_tile.id
;
_type.contents                         Code
_name.linked_item_id                   '_topol_repres_tiling_tile.id'
_type.purpose                          Link
_type.source                           Related
_type.container                        Single
save_
save_topol_repres_tiling_tile
_definition.id                         topol_repres_tiling_tile
_name.category_id                      TOPOLOGY
_name.object_id                        topol_repres_tiling_tile
_definition.update                     2018-02-13
_definition.scope                      Category
_definition.class                      Loop
_description.text                     Â
;
    The TOPOL_REPRES_TILING_TILE category provides information on
    each of the tiles in the tiling. Together with the
    TOPOL_REPRES_TILING_FACES category it tabulates the information
    contained in _topol_repres_tiling.signature. See the
    TOPOL_REPRES_TILING category for further information.
;
_category_key.name                     '_topol_repres_tiling_tile.id'
save_
save_topol_repres_tiling_tile.count
_definition.id                         '_topol_repres_tiling_tile.count'
_name.category_id                      topol_repres_tiling_tile
_name.object_id                        count
_definition.update                     2018-02-13
_description.text                     Â
;
    The number of this kind of tile in the tiling.
;
_type.contents                         Index
_type.purpose                          Number
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_tiling_tile.id
_definition.id                         '_topol_repres_tiling_tile.id'
_name.category_id                      topol_repres_tiling_tile
_name.object_id                        id
_definition.update                     2018-02-13
_description.text                     Â
;
    An arbitrary, unique identifier for this tile type.
;
_type.contents                         Code
_type.purpose                          Key
_type.source                           Assigned
_type.container                        Single
save_
loop_
 _dictionary_audit.version
 _dictionary_audit.date
 _dictionary_audit.revision
        0.3      2018-02-23        Â
;
   Changed topol_bond to topol_link using node labels instead of atom labels.
   Added coordinates, multiplicity and Wyckoff symbol to topol_repres_node. Added
   in type and linking information. (J Hester.)
;
        0.4      2018-02-27
;
   Added long-form examples provided by V Blatov. Version for review.
;
F +61 (02) 9717 3145
M +61 (04) 0249 4148
#\#CIF_2.0
#################################################################################
#Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â #
#         Topology CIF dictionary                                             #
#Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â #
#################################################################################
data_TOPOLOGY_CIF
_dictionary.title                      TOPOLOGY_CIF
_dictionary.class                      Instance
_dictionary.version                    0.4
_dictionary.ddl_conformance            3.13.1
_dictionary.date                       2018-02-27
_description.text                     Â
;
 The Topology CIF dictionary provides datanames for describing crystal structure
 topology. This is a DRAFT version and datanames in this dictionary should not
 be used until approval by COMCIFS.
;
save_TOPOLOGY
_definition.id                         TOPOLOGY
_definition.scope                      Category
_definition.class                      Head
_description.text
                             'This category is the parent of all categories in the dictionary'
_name.object_id                        TOPOLOGY
_name.category_id                      TOPOLOGY_CIF
save_
save_topol
_definition.id                         topol
_name.category_id                      TOPOLOGY
_name.object_id                        topol
_definition.update                     2018-01-30
_definition.scope                      Category
_definition.class                      Set
_description.text                     Â
;Â Â Â Â Â Â Â Â Â Â Â Â
             The TOPOL category covers data on connectivity
             between atoms and structural groups and the
             related structural properties as calculated from
             the ATOM, CELL and SYMMETRY data.
;
loop_
 _description_example.detail
 _description_example.case
;Â
  Connectivity of the diamond crystal structure.
  All atoms coincide with the nodes and all bonds coincide
  with the edges, so the atomic network coincides with the
  underlying net.
;
;
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/4-x,1/4-y,z
# Other symmetry elements skipped
13 -y,-x,-z
# Other symmetry elements skipped
192 3/4-z,1/2+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C1 C 8 0.12500 0.12500 0.12500 1.0000
loop_
_topol_repres_node.label
_topol_repres_node.atom_label
C1 C1
loop_
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.site_symmetry_1
_topol_link.site_symmetry_2
_topol_link.distance
_topol_link.voronoi_solidangle
_topol_link.type
_topol_link.multiplicity
C1 C1 1_0_0_0 13_0_0_0 1.5446 22.04 v 16
_topol_repres.overall_topology_RCSR dia
;
;Â
  Connectivity of an underlying net of the calcite
  (CaCO3) crystal structure. The nodes of the underlying
  net correspond to Ca atoms and carbonate (CO3) groups.
  The underlying net has the NaCl (pcu-b in the RCSR
  nomenclature) topology.
;
;
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
# Other symmetry elements elided
20 1/3+x-y,2/3-y,1/6-z
# Other symmetry elements elided
36 1/3-y,2/3-x,1/6+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C1 C 6 0.00000 0.00000 0.25000 1.0000
O1 O 18 0.25930 0.00000 0.25000 1.0000
Ca1 Ca 6 0.00000 0.00000 0.00000 1.0000
loop_
_topol_repres_node.label
_topol_repres_node.chemical_formula_sum
_topol_repres_node.fract_x
_topol_repres_node.fract_y
_topol_repres_node.fract_z
ZA1 Ca 0.00000 0.00000 0.25000
ZB1 CO3 0.00000 0.00000 0.00000
loop_
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.site_symmetry_1
_topol_link.site_symmetry_2
_topol_link.distance
_topol_link.type
_topol_link.multiplicity
ZA1 ZB1 1_0_0_0 20_-1_-1_0 3.2122 v 36
_topol_repres.overall_topology_RCSR pcu-b
;
;Â
  Connectivity of an underlying net of the cuprite (Cu2O)
  crystal structure. Oxygen atoms coincide with the nodes,
  while copper atoms represent the edges. There are two
  interpenetrating networks of the diamond topology.
;
;
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,z
# Symmetry elements elided
13 -y,-x,-z
# Symmetry elements elided
48 1/2-z,y,1/2-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O1 O 2 0.25000 0.25000 0.25000 1.0000
Cu1 Cu 4 0.00000 0.00000 0.00000 1.0000
loop_
_topol_repres_node.label
_topol_repres_node.atom_label
Node1 O1
loop_
_topol_link.id
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.site_symmetry_1
_topol_link.site_symmetry_2
_topol_link.type
_topol_link.multiplicity
1 Node1 Node1 1_0_0_0 13_0_0_0 v 4
loop_
_topol_repres_edge.id
_topol_repres_edge.chemical_formula_sum
1 Cu1
_topol_repres.overall_topology_RCSR dia
_topol_repres_entangl.type interp
_topol_repres_entangl.interp_deg 2
_topol_repres_entangl.interp_class Ia
;
save_
save__topol.repres_occurrence_total
_definition.id                         '_topol.repres_occurrence_total'
_name.category_id                      topol
_name.object_id                        repres_occurrence_total
_definition.update                     2018-02-13
_description.text                     Â
;
    The total number of occurrences in literature and databases of the
    underlying net topology at the time the data file was prepared.
;
_type.contents                         Count
_type.purpose                          Number
_type.source                           Assigned
_type.container                        Single
save_
save__topol.special_details
_definition.id                         '_topol.special_details'
_name.category_id                      topol
_name.object_id                        special_details
_definition.update                     2018-01-30
_description.text                     Â
;Â Â Â
    The description of topological information not covered by the
    existing data names in the topology categories.
;
_type.contents                         Text
_type.purpose                          Describe
_type.source                           Assigned
_type.container                        Single
save_
save_topol_link
_definition.id                         topol_link
_name.category_id                      TOPOLOGY
_name.object_id                        topol_link
_definition.update                     2018-01-30
_definition.scope                      Category
_definition.class                      Loop
_description.text                     Â
;Â Â Â Â Â Â Â Â Â
          The TOPOL_LINK category describes the crystal structure
          connectivity and encodes the weighted colored labeled quotient
          graph, from which the whole periodic net describing the
          overall topology of the crystal structure can be restored.
          The connections described in TOPOL_LINK may correspond to
          any vectors in the structure, not just bonds or contacts. The
          nodes that are linked are listed in TOPOL_REPRES_NODE.
;
loop_
 _category_key.name
        '_topol_link.id'
save_
save__topol_link.node_label_1
_definition.id                         '_topol_link.node_label_1'
_name.category_id                      topol_link
_name.object_id                        node_label_1
_definition.update                     2018-01-30
_type.contents                         Code
_description.text                     Â
;Â Â Â
    The labels of two nodes that form a link. These must match
    nodes specified in topol_repres_node
;
_type.purpose                          Link
_type.source                           Related
_type.container                        Single
_name.linked_item_id                   '_topol_repres_node.label'
save_
save__topol_link.node_label_2
_definition.id                         '_topol_link.node_label_2'
_name.category_id                      topol_link
_name.object_id                        node_label_2
_definition.update                     2018-01-30
_type.contents                         Code
_description.text                     Â
;Â Â Â
    The labels of two nodes that form a link. These must match
    nodes specified in topol_repres_node
;
_type.purpose                          Link
_type.source                           Related
_type.container                        Single
_name.linked_item_id                   '_topol_repres_node.label'
save_
save_topol_link.distance
_definition.id                         '_topol_link.distance'
_name.category_id                      topol_link
_name.object_id                        distance
_definition.update                     2018-01-30
_description.text                      'The link length in angstroms.'
_enumeration.range                     0.:
_type.contents                         Real
_type.purpose                          Measurand
_type.source                           Derived
_type.container                        Single
_units.code                            angstroms
save_
save_topol_link.id
_definition.id                         '_topol_link.id'
_name.category_id                      topol_link
_name.object_id                        id
_definition.update                     2018-01-30
_description.text                      'The identifier of the link.'
_type.contents                         Code
_type.purpose                          Key
_type.source                           Assigned
_type.container                        Single
save_
save_topol_link.multiplicity
_definition.id                         '_topol_link.multiplicity'
_name.category_id                      topol_link
_name.object_id                        multiplicity
_definition.update                     2018-01-30
_description.text                      'The number of these links in the unit cell.'
_enumeration.range                     1:
_type.contents                         Integer
_type.purpose                          Number
_type.source                           Derived
_type.container                        Single
save_
save_topol_link.site_symmetry_1
_definition.id                         '_topol_link.site_symmetry_1'
_name.category_id                      topol_link
_name.object_id                        site_symmetry_1
_definition.update                     2018-01-30
_type.contents                         Code
_description.text                     Â
;Â Â Â
    The symmetry code of each node as the symmetry-equivalent
    position number n and the cell translation number xyz. These
    numbers are combined to form the code n_x_y_z. The character
    string n_x_y_z is composed as follows: n refers to the symmetry
    operation that is applied to the coordinates of the node. It
    must match a number given in _space_group.symop_id. x, y and z
    are the translations that are subsequently applied to the
    symmetry-transformed coordinates to generate the node used in
    calculating the link. x, y and z can be any integer values.
    Note that this is a different convention to that used in the
    core dictionary.
;
loop_
 _description_example.case
        21_1_1_0
_type.purpose                          Encode
_type.source                           Derived
_type.container                        Single
save_
save_topol_link.site_symmetry_2
_definition.id                         '_topol_link.site_symmetry_2'
_name.category_id                      topol_link
_name.object_id                        site_symmetry_2
_definition.update                     2018-01-30
_type.contents                         Code
_description.text                     Â
;
    The symmetry code of each node as the symmetry-equivalent
    position number n and the cell translation number xyz. These
    numbers are combined to form the code n_x_y_z. The character
    string n_x_y_z is composed as follows: n refers to the symmetry
    operation that is applied to the coordinates of the node. It
    must match a number given in _space_group_symop_id. x, y and z
    are the translations that are subsequently applied to the
    symmetry-transformed coordinates to generate the node used in
    calculating the link. x, y and z can be any integer values.
    Note that this is a different convention to that used in the
    core dictionary.
;
loop_
 _description_example.case
        21_1_1_0
_type.purpose                          Encode
_type.source                           Derived
_type.container                        Single
save_
save_topol_link.type
_definition.id                         '_topol_link.type'
_name.category_id                      topol_link
_name.object_id                        type
_definition.update                     2018-02-06
_type.container                        Single
_type.purpose                          State
_description.text                     Â
;
    The chemical bond type associated with the connection between the
    two sites.
;
_type.contents                         Code
loop_
 _enumeration_set.state
 _enumeration_set.detail
        sg       'single bond'     Â
        db       'double bond'     Â
        tr       'triple bond'     Â
        qd       'quadruple bond'  Â
        ar       'aromatic bond'   Â
        dl       'delocalized double bond'   Â
        v        'valence bond'    Â
        pi       'pi bond'         Â
        hb       'hydrogen bond'   Â
        s        'specific bond'   Â
        hg       'halogen bond'    Â
        vw       'van der Waals contact'     Â
        no       'no bond'         Â
        ab       'any kind of bond (unspecified)'
_type.source                           Assigned
save_
save_topol_link.voronoi_solidangle
_definition.id                         '_topol_link.voronoi_solidangle'
_name.category_id                      topol_link
_name.object_id                        voronoi_solidangle
_definition.update                     2018-02-06
_enumeration.range                     1:50
_description.text                     Â
;
    The solid angle fraction of the interatomic contact A-X, which is
    the percentage of the sphere of unit radius cut by the pyramid with the
    basal face of the Voronoi polyhedron of A or X, the two atoms defining
    the contact. The total solid angle (the whole sphere) is equal to 100.
    The face used is that corresponding to the A-X interatomic contact.
;
_type.contents                         Real
_type.purpose                          Measurand
_type.source                           Derived
_type.container                        Single
_units.code                            none
save_
save_topol_repres
_definition.id                         topol_repres
_name.category_id                      TOPOLOGY
_name.object_id                        topol_repres
_definition.update                     2018-01-30
_definition.scope                      Category
_definition.class                      Set
_description.text                     Â
;
    The TOPOL_REPRES category describes a particular crystal
    structure representation, which corresponds to the periodic
    (underlying) net topology specified in the TOPOL_BOND
    category. The underlying net is the net of centroids of
    structural units. The edges of this net represent the links
    between the units.
;
save_
save__topol_repres.genus
_definition.id                         '_topol_repres.genus'
_name.category_id                      topol_repres
_name.object_id                        genus
_definition.update                     2018-02-06
_description.text                     Â
;Â Â Â
    The genus of the underlying net, defined as the cyclomatic number of its
    own quotient graph: g = 1 + e - v, where e and v are the number of
    edges and vertices in the quotient graph. The quotient graph is a finite
    graph that contains all of the information of the periodic net: the vertices
    of the graph are the vertices of a translational repeat unit and the edges
    are all the edges of the repeat unit. See O. Delgado_Friedrichs, M. O'Keeffe
    J. Sol. State Chem. 178 (2005) 2480-2485
;
_type.contents                         Index
_type.purpose                          Number
_type.source                           Derived
_type.container                        Single
save_
save__topol_repres.overall_topology
_definition.id                         '_topol_repres.overall_topology'
_name.category_id                      topol_repres
_name.object_id                        overall_topology
_definition.update                     2018-01-30
_description.text                     Â
;
    The overall topology symbol in an arbitrary form.
;
_type.contents                         Text
loop_
 _description_example.case
        'face-centered cubic topology'
_type.purpose                          Describe
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres.overall_topology_EPINET
_definition.id                         '_topol_repres.overall_topology_EPINET'
_name.category_id                      topol_repres
_name.object_id                        overall_topology_EPINET
_definition.update                     2018-01-30
_description.text                     Â
;
    The identifier for the overall topology as listed
    in the EPINET database at http://epinet.anu.edu.au
;
_type.contents                         Text
loop_
 _description_example.case
        sqc6
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres.overall_topology_RCSR
_definition.id                         '_topol_repres.overall_topology_RCSR'
_name.category_id                      topol_repres
_name.object_id                        overall_topology_RCSR
_definition.update                     2018-01-30
_description.text                     Â
;
    The overall topology symbol according to the RCSR nomenclature described
    by O'Keeffe, M., Peskov, M.A., Ramsden S. J., Yaghi O.M. (2008) Acc. Chem.
    Res. 41, 1782-1789.
;
_type.contents                         Text
loop_
 _description_example.case
        dia
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres.overall_topology_SP
_definition.id                         '_topol_repres.overall_topology_SP'
_name.category_id                      topol_repres
_name.object_id                        overall_topology_SP
_definition.update                     2018-01-30
_description.text                     Â
;
    The overall topology symbol according to the nomenclature of
    Fischer for sphere packings described in Koch, E., Fischer, W.
    and Sowa, H. (2006) Acta Cryst. A62, 152-167.
;
_type.contents                         Text
loop_
 _description_example.case
        4/6/c1
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres.overall_topology_TOPOS
_definition.id                         '_topol_repres.overall_topology_TOPOS'
_name.category_id                      topol_repres
_name.object_id                        overall_topology_TOPOS
_definition.update                     2018-02-06
_description.text                     Â
;
    The overall topology symbol according to the TOPOS nomenclature. TOPOS
    symbols NDn are interpreted as follows: N is a sequence of degrees
    (coordination numbers) of all independent nodes; D is one of the letters
    C (chain), L (layer) or T (three-periodic) designating the dimensionality
    of the net; and n enumerates non-isomorphic nets with a given ND sequence.
    For finite (molecular) graphs the symbols NMK-n are used, where k is the
    number of vertices (atoms) in the graph. See Alexandrov, E.V., Blatov, V.A.,
    Kochetkov, A.V. & Proserpio, D.M. (2011) CrystEngComm, 13, 3947-3958.
;
_type.contents                         Text
loop_
 _description_example.case
        '3,3,4T3'
_description_example.detail           Â
;
   The third three-periodic trinodal net with two 3-coordinated and one
   4-coordinated independent nodes
;
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres.period
_definition.id                         '_topol_repres.period'
_name.category_id                      topol_repres
_name.object_id                        period
_definition.update                     2018-01-30
_type.container                        Single
_type.purpose                          State
_description.text                     Â
;
    Periodicity of the underlying net. The allowed data values
    have the following meaning:
        0        0-periodic (finite)       Â
        1        1-periodic (chain)       Â
        2        2-periodic (layer)        Â
        3        3-periodic (framework)
;
_type.contents                         Count
_enumeration.range                     0:3
_type.source                           Derived
save_
save__topol_repres.td10
_definition.id                         '_topol_repres.td10'
_name.category_id                      topol_repres
_name.object_id                        td10
_definition.update                     2018-01-30
_description.text                     Â
;
    The topological density TD10 of the underlying net. This is the cumulative
    sum of the first ten shells of topological neighbours including the central
    atom. For structures with more than one kind of vertex in the asymmetric
    unit the value given is a weighted average over the vertices.
;
_type.contents                         Index
_type.purpose                          Number
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres.total_point_symbol
_definition.id                         '_topol_repres.total_point_symbol'
_name.category_id                      topol_repres
_name.object_id                        total_point_symbol
_definition.update                     2018-01-30
_description.text                     Â
;
    The total point symbol of the underlying net. This value summarizes all the
    point symbols for the non-equivalent nodes with their stoichiometric
    coefficients.
;
_type.contents                         Text
loop_
 _description_example.case
 _description_example.detail
        '{6^6}'  'Point symbol for diamond'  Â
        '{4.6^2}_2{4^2.6^10.8^3}'    '3,6-coordinated underlying net of TiO2'
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_edge
_definition.id                         topol_repres_edge
_name.category_id                      TOPOLOGY
_name.object_id                        topol_repres_edge
_definition.update                     2018-01-30
_definition.scope                      Category
_definition.class                      Loop
_description.text                     Â
;
   The TOPOL_REPRES_EDGE category describes the chemical composition of
   the edges of the underlying net.
;
_category_key.name                     '_topol_repres_edge.id'
save_
save__topol_repres_edge.chemical_formula_iupac
_definition.id                         '_topol_repres_edge.chemical_formula_iupac'
_name.category_id                      topol_repres_edge
_name.object_id                        chemical_formula_iupac
_definition.update                     2018-01-30
_description.text                     Â
;Formula of the residue or ion, which corresponds to the node
    expressed in conformance with IUPAC rules.
;
_type.contents                         Text
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_edge.chemical_formula_moiety
_definition.id                         '_topol_repres_edge.chemical_formula_moiety'
_name.category_id                      topol_repres_edge
_name.object_id                        chemical_formula_moiety
_definition.update                     2018-01-30
_description.text                     Â
;Formula of the residue or ion, which corresponds to the node.
    The formula is written in accordance with the rules of the
    _chemical_formula_moiety tag.
;
_type.contents                         Text
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_edge.chemical_formula_sum
_definition.id                         '_topol_repres_edge.chemical_formula_sum'
_name.category_id                      topol_repres_edge
_name.object_id                        chemical_formula_sum
_definition.update                     2018-01-30
_description.text                     Â
;Formula of the residue or ion, which corresponds to the node.
    The formula is written in accordance with the rules of the
    _chemical_formula_sum tag.
;
_type.contents                         Text
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_edge.id
_definition.id                         '_topol_repres_edge.id'
_name.category_id                      topol_repres_edge
_name.object_id                        id
_definition.update                     2018-01-30
_description.text                     Â
;The label of the edge. These must match labels
    specified as _topol_link.id in the topol_link list.
;
_name.linked_item_id                   '_topol_link.id'
_type.contents                         Code
_type.purpose                          Link
_type.source                           Related
_type.container                        Single
save_
save_topol_repres_entangl
_definition.id                         topol_repres_entangl
_name.category_id                      TOPOLOGY
_name.object_id                        topol_repres_entangl
_definition.update                     2018-01-30
_definition.scope                      Category
_definition.class                      Set
_description.text                     Â
;The TOPOL_REPRES_ENTANGL category describes entanglements in the
    underlying net. An entangled net can be separated into two or
    more motifs.
;
save_
save__topol_repres_entangl.interp_class
_definition.id                         '_topol_repres_entangl.interp_class'
_name.category_id                      topol_repres_entangl
_name.object_id                        interp_class
_definition.update                     2018-01-30
_type.container                        Single
_type.purpose                          State
_description.text                     Â
;
    The class of the interpenetration as defined in Baburin I. A.,
    Blatov V. A., Carlucci L., Ciani G., Proserpio D. M. J. (2005)
    Solid State Chem., 178, 2452-2474. The classes are determined
    based on the way in which the overall net is generated from
    individual identical motifs using combinations of translations
    and symmetry elements.
;
_type.contents                         Text
loop_
 _enumeration_set.state
 _enumeration_set.detail
        Ia       'all nets generated by a single translation'    Â
        Ib       'at least two vectors required to generate all nets'      Â
        IIa      'all nets related by a single symmetry element' Â
        IIb      'at least two symmetry elements required to generate all nets'     Â
        IIIa     'all nets generated by a combination of a single translation and single non-translating symmetry element'  Â
        IIIb     'all nets generated by a combination of at least two translations and a single non-translating symmetry element'     Â
        IIIc     'all nets generated by a combination of a single translation and at least two non-translating symmetry elements'     Â
        IIId     'a combination of at least two translations and at least two non-translating symmetry elements required to generate all nets'
_type.source                           Assigned
save_
save__topol_repres_entangl.interp_deg
_definition.id                         '_topol_repres_entangl.interp_deg'
_name.category_id                      topol_repres_entangl
_name.object_id                        interp_deg
_definition.update                     2018-01-30
_description.text                      'The finite number of interpenetrating nets.'
_type.contents                         Index
_type.purpose                          Number
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_entangl.period
_definition.id                         '_topol_repres_entangl.period'
_name.category_id                      topol_repres_entangl
_name.object_id                        period
_definition.update                     2018-01-30
_type.container                        Single
_description.text                     Â
;
    Periodicity of the entangled array. Integers are interpreted as
    follows:
        0        '0-periodic (finite)'       Â
        1        '1-periodic (chain)'        Â
        2        '2-periodic (layer)'        Â
        3        '3-periodic (framework)'
;
_enumeration.range                     0:3
_type.contents                         Count
_type.purpose                          Number
_type.source                           Assigned
save_
save__topol_repres_entangl.type
_definition.id                         '_topol_repres_entangl.type'
_name.category_id                      topol_repres_entangl
_name.object_id                        type
_definition.update                     2018-01-30
_type.container                        Single
_type.purpose                          State
_description.text                     Â
;The type of the entanglement as described in Proserpio, D. M.
    (2010) Nat. Chem. 2, 435-436 and Carlucci L., Ciani G.,
    Proserpio D. M., Mitina T. G., Blatov V. A. (2014) Chem.
    Rev. 114, 7557-7580
;
_type.contents                         Code
loop_
 _enumeration_set.state
 _enumeration_set.detail
        borr     Borromean         Â
        brun     BrunnianÂ
        caten    catenation        Â
        interp   interpenetration  Â
        polycat_inc        'inclined polycatenation'   Â
        polycat_par        'parallel polycatenation'   Â
        polythread         polythreading     Â
        selfcat  self-catenation   Â
        undef    'no special type is assigned'
_type.source                           Assigned
save_
save_topol_repres_entangl_ERN
_definition.id                         topol_repres_entangl_ERN
_name.category_id                      TOPOLOGY
_name.object_id                        topol_repres_entangl_ERN
_definition.update                     2018-02-13
_definition.scope                      Category
_definition.class                      Loop
_description.text                     Â
;
    Topology of the entanglement described as an extended ring net (ERN).
    The name of the extended ring net is specified in one or more of the
    standard nomenclatures.
;
_category_key.name                     '_topol_repres_entangl_ERN.nomenclature'
save_
save_topol_repres_entangl_ERN.name
_definition.id                         '_topol_repres_entangl_ERN.name'
_name.category_id                      topol_repres_entangl_ERN
_name.object_id                        name
_definition.update                     2018-02-13
_description.text                     Â
;
    The symbol or name of the extended ring net in the specified nomenclature.
;
_type.contents                         Text
_type.purpose                          Describe
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_entangl_ERN.nomenclature
_definition.id                         '_topol_repres_entangl_ERN.nomenclature'
_name.category_id                      topol_repres_entangl_ERN
_name.object_id                        nomenclature
_definition.update                     2018-02-13
_description.text                     Â
;
    The nomenclature used to describe the extended ring net. See the TOPOL_REPRES
    category for detailed information on the source for the nomenclatures.
;
_type.contents                         Code
loop_
 _enumeration_set.state
 _enumeration_set.detail
        TOPOS    'The TOPOS nomenclature'    Â
        SP       'Sphere packing'  Â
        RCSR     'RCSR nomenclature'         Â
        Epinet   'Epinet database identifier'Â
        Arbitrary          'Non-standard identifier'
_type.purpose                          Key
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_entangl_HRN
_definition.id                         topol_repres_entangl_HRN
_name.category_id                      TOPOLOGY
_name.object_id                        topol_repres_entangl_HRN
_definition.update                     2018-02-13
_definition.scope                      Category
_definition.class                      Loop
_description.text                     Â
;Topology of the entanglement described as a Hopf ring net (HRN).
    The name of the extended ring net is specified in one or more of the
    standard nomenclatures.
;
_category_key.name                     '_topol_repres_entangl_HRN.nomenclature'
save_
save_topol_repres_entangl_HRN.name
_definition.id                         '_topol_repres_entangl_HRN.name'
_name.category_id                      topol_repres_entangl_HRN
_name.object_id                        name
_definition.update                     2018-02-13
_description.text
                                       'The symbol or name of the Hopf ring net in the specified nomenclature.'
_type.contents                         Text
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_entangl_HRN.nomenclature
_definition.id                         '_topol_repres_entangl_HRN.nomenclature'
_name.category_id                      topol_repres_entangl_HRN
_name.object_id                        nomenclature
_definition.update                     2018-02-13
_description.text                     Â
;The nomenclature used to describe the Hopf ring net. See the TOPOL_REPRES
    category for detailed information on the source for the nomenclatures.
;
_type.contents                         Code
loop_
 _enumeration_set.state
 _enumeration_set.detail
        TOPOS    'The TOPOS nomenclature'    Â
        SP       'Sphere packing'  Â
        RCSR     'RCSR nomenclature'         Â
        Epinet   'Epinet database identifier'Â
        Arbitrary          'Non-standard identifier'
_type.purpose                          Key
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_node
_definition.id                         topol_repres_node
_name.category_id                      TOPOLOGY
_name.object_id                        topol_repres_node
_definition.update                     2018-02-06
_definition.scope                      Category
_definition.class                      Set
_description.text                     Â
;The TOPOL_REPRES_NODE category describes the chemical composition, structure
    and topological properties of the nodes of the underlying net.
    See Blatov V.A., O'Keeffe M., Proserpio D. M. CrystEngComm, 2010, 12, 44-48.
    Nodes may be specified by reference to atom sites, or by explicitly giving their
    coordinates.
;
loop_
 _category_key.name
        '_topol_repres_node.label'
save_
save__topol_repres_node.atom_label
_definition.id                         '_topol_repres_node.atom_label'
_name.object_id                        atom_label
_name.category_id                      topol_repres_node
_definition.class                      Datum
_description.text
                                       'The atom label corresponding to this node. Not all nodes have to coincide with atom sites.'
_type.purpose                          Link
_type.source                           Related
_type.container                        Single
_type.contents                         Code
_name.linked_item_id                   '_atom_site.label'
save_
save__topol_repres_node.chemical_formula_iupac
_definition.id                         '_topol_repres_node.chemical_formula_iupac'
_name.category_id                      topol_repres_node
_name.object_id                        chemical_formula_iupac
_definition.update                     2018-01-30
_description.text                     Â
;Formula of the residue or ion, which corresponds to the node
    expressed in conformance with IUPAC rules.
;
_type.contents                         Text
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_node.chemical_formula_moiety
_definition.id                         '_topol_repres_node.chemical_formula_moiety'
_name.category_id                      topol_repres_node
_name.object_id                        chemical_formula_moiety
_definition.update                     2018-01-30
_description.text                     Â
;Formula of the residue or ion, which corresponds to the node.
    The formula is written in accordance with the rules of the
    _chemical_formula_moiety tag.
;
_type.contents                         Text
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_node.chemical_formula_sum
_definition.id                         '_topol_repres_node.chemical_formula_sum'
_name.category_id                      topol_repres_node
_name.object_id                        chemical_formula_sum
_definition.update                     2018-01-30
_description.text                     Â
;Formula of the residue or ion, which corresponds to the node.
    The formula is written in accordance with the rules of the
    _chemical_formula_sum tag.
;
_type.contents                         Text
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_node.CS
_definition.id                         '_topol_repres_node.CS'
_name.category_id                      topol_repres_node
_name.object_id                        CS
_definition.update                     2018-02-06
_description.text                     Â
;The coordination sequence is a sequence of numbers counting the
    atoms in the 1st, 2nd, 3rd etc. coordination shells of any given
    node in the net. In other words, the kth entry in the list is the
    number of vertices linked to the node by a path of exactly k
    steps. It is usually listed up to k=10
;
_type.contents                         Integer
_type.container                        List
loop_
 _description_example.case
 _description_example.detail
[4Â 12Â 24Â 42Â 64Â 92Â 124Â 162Â 204Â 252] 'The diamond coordination sequence'
_type.purpose                          Number
_type.source                           Derived
save_
save__topol_repres_node.ES
_definition.id                         '_topol_repres_node.ES'
_name.category_id                      topol_repres_node
_name.object_id                        ES
_definition.update                     2018-02-06
_description.text                     Â
;The extended point symbol of the node lists all shortest circuits
    for each angle for each non-equivalent atom. A(b).B(c)... there
    are b A-rings and c B-rings for all the N(N-1) circuits per node.
    It is sorted so shortest rings came first For 4-coordinated
    nodess only, the angles are grouped in opposite pairs; ab,cd and
    ac,bd and ad,bc (written in lexicographic order smallest numbers
    first).
;
_type.contents                         Text
loop_
 _description_example.case
 _description_example.detail
        6(2).6(2).6(2).6(2).6(2).6(2)          'ES for a vertex in the diamond structure'     Â
        4.6(2).4.8(3).6(2).6(2)      'ES for one vertex of feldspar net'   Â
        7(2).9(2).7(3).7(3).7(3).7(3)          'ES for the vertex of qzd net'       Â
        4.4.4.4.6(3).6(3).6(5).6(5).6(5).6(5)  'ES for the vertex of 5-c sqp net'
_type.purpose                          Encode
_type.source                           Derived
_type.container                        Single
save_
save__topol_repres_node.fract_x
_definition.id                         '_topol_repres_node.fract_x'
_name.object_id                        fract_x
_name.category_id                      topol_repres_node
_definition.class                      Datum
_import.get [{'save':fract_coord 'file':templ_attr.cif}]
save_
save__topol_repres_node.fract_y
_definition.id                         '_topol_repres_node.fract_y'
_name.object_id                        fract_y
_name.category_id                      topol_repres_node
_definition.class                      Datum
_import.get [{'save':fract_coord 'file':templ_attr.cif}]
save_
save__topol_repres_node.fract_z
_definition.id                         '_topol_repres_node.fract_z'
_name.object_id                        fract_z
_name.category_id                      topol_repres_node
_definition.class                      Datum
_import.get [{'save':fract_coord 'file':templ_attr.cif}]
save_
save__topol_repres_node.label
_definition.id                         '_topol_repres_node.label'
_name.category_id                      topol_repres_node
_name.object_id                        label
_definition.update                     2018-01-30
_description.text                     Â
;The label of the node, which corresponds to a particular
    node of the crystal structure representation.
;
_type.contents                         Text
_type.purpose                          Key
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_node.point_symbol
_definition.id                         '_topol_repres_node.point_symbol'
_name.category_id                      topol_repres_node
_name.object_id                        point_symbol
_definition.update                     2018-02-06
_description.text                     Â
;The (short) point symbol of the node. This lists the number and size of
    the shortest closed chains of connected nodes (circuits) starting from
    any non-equivalent node in the net. For a N-coordinated node there are
    N(N-1) circuits
;
_type.contents                         Text
loop_
 _description_example.case
 _description_example.detail
        6^6      'Point symbol for a diamond vertex'   Â
        4^2.6^3.8          'Point symbol for a feldspar 4-coordinated vertex'       Â
        7^5.9    'Point symbol for the vertex of 4-c qzd net'    Â
        4^4.6^6  'Point symbol for the vertex of 5-c sqp net'
_type.purpose                          Encode
_type.source                           Derived
_type.container                        Single
save_
save__topol_repres_node.symmetry_multiplicity
_definition.id                         '_topol_repres_node.symmetry_multiplicity'
_name.object_id                        symmetry_multiplicity
_name.category_id                      topol_repres_node
_definition.class                      Datum
_description.text                     Â
;The number of different sites that are generated by the
    application of the space-group symmetry to the coordinates
    given for this site. It is equal to the multiplicity given
    for this Wyckoff site in International Tables for Cryst.
    Vol. A (2002).
;
_type.purpose                          Number
_type.source                           Derived
_type.container                        Single
_type.contents                         Index
_enumeration.range                     1:192
_definition.update                     2018-02-23
save_
save__topol_repres_node.VS
_definition.id                         '_topol_repres_node.VS'
_name.category_id                      topol_repres_node
_name.object_id                        VS
_definition.update                     2018-02-06
_description.text                     Â
;The vertex symbol of a node provides similar information to the
    extended point symbol, but only for rings, which are circuits
    that contain no shortcuts, that is, are not the sum of two
    smaller circuits. There may be circuits that cannot be rings. If
    there are no rings meeting at a particular angle of the node, the
    symbol '*' is used instead of the A^a symbol. It is sorted so
    shortest rings came first For 4-coordinated nodess only, the
    angles are grouped in opposite pairs; ab,cd and ac,bd and ad,bc
    (written in lexicographic order smallest numbers first). In the
    ordering the symbol '*' is equivalent to zero.
;
_type.contents                         Text
loop_
 _description_example.case
 _description_example.detail
        6(2).6(2).6(2).6(2).6(2).6(2)          'Vertex symbol for diamond' Â
        4.6(2).4.8.6.6(2)  'VS for one vertex of feldspar net'   Â
        7(2).*.7(3).7(3).7(3).7(3)   'VS for the vertex of qzd net'        Â
        4.4.4.4.6.6.6(5).6(5).6(5).6(5)        'VS for the vertex of 5-c sqp net'
_type.purpose                          Encode
_type.source                           Derived
_type.container                        Single
save_
save__topol_repres_node.Wyckoff_symbol
_definition.id                         '_topol_repres_node.Wyckoff_symbol'
_name.object_id                        Wyckoff_symbol
_name.category_id                      topol_repres_node
_definition.class                      Datum
_description.text                     Â
;The Wyckoff symbol (letter) as listed in the space-group section
    of International Tables for Crystallography, Vol. A (1987).
;
_definition.update                     2018-02-23
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
_type.contents                         Code
save_
save_topol_repres_occurrence
_definition.id                         topol_repres_occurrence
_name.category_id                      TOPOLOGY
_name.object_id                        topol_repres_occurrence
_definition.update                     2018-01-30
_definition.scope                      Category
_definition.class                      Loop
_description.text                     Â
;The TOPOL_REPRES_OCCURRENCE category describes the occurrence of the
    underlying net topology in crystal structures.
;
_category_key.name                     '_topol_repres_occurrence.id'
save_
save__topol_repres_occurrence.refcode
_definition.id                         '_topol_repres_occurrence.refcode'
_name.category_id                      topol_repres_occurrence
_name.object_id                        refcode
_definition.update                     2018-01-30
_description.text                     Â
;Reference code in a crystallographic database to the
    crystallographic data of the crystal structure with the
    underlying net topology.
;
_type.contents                         Text
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_occurrence.reference
_definition.id                         '_topol_repres_occurrence.reference'
_name.category_id                      topol_repres_occurrence
_name.object_id                        reference
_definition.update                     2018-01-30
_description.text                     Â
;Reference to a publication, where a crystal structure with the
    underlying net topology was characterized.
;
_type.contents                         Text
_type.purpose                          Describe
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_occurrence.id
_definition.id                         '_topol_repres_occurrence.id'
_name.category_id                      topol_repres_occurrence
_name.object_id                        id
_definition.update                     2018-02-13
_description.text                      'A unique identifier for the literature or database reference'
_type.contents                         Text
_type.purpose                          Key
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_tiling
_definition.id                         topol_repres_tiling
_name.category_id                      TOPOLOGY
_name.object_id                        topol_repres_tiling
_definition.update                     2018-02-06
_definition.scope                      Category
_definition.class                      Set
_description.text                     Â
;
    The TOPOL_REPRES_TILING category describes the natural tiling
    corresponding to the underlying net. A tiling is a
    partition of crystal space using generalised polyhedra, and a
    natural tiling is one for which tiles are the smallest possible
    that conserve the full symmetry of the net and for which the
    faces are all locally strong rings. This means that there is no
    single largest face (face with the largest number of vertices)
    as such a face will be the some of the other smaller faces.
    The tile signature contains the sizes of the tile faces and
    the number of faces of a given size in the tile.
    See: Blatov V. A., Delgado-Friedrichs, O., O'Keeffe M.,
    Proserpio D. M.  Acta Cryst. 2007, A63, 418-425
;
save_
save__topol_repres_tiling.Dsize
_definition.id                         '_topol_repres_tiling.Dsize'
_name.category_id                      topol_repres_tiling
_name.object_id                        Dsize
_definition.update                     2018-01-30
_description.text                     Â
;
    The number of distinct (not symmetry-related) chambers in the
    tiling.
;
_type.contents                         Index
_type.purpose                          Number
_type.source                           Derived
_type.container                        Single
save_
save__topol_repres_tiling.dual
_definition.id                         '_topol_repres_tiling.dual'
_name.category_id                      topol_repres_tiling
_name.object_id                        dual
_definition.update                     2018-01-30
_description.text                     Â
;
    The overall topology symbol of the dual net, which corresponds
    to the net of the dual of the natural tiling.
;
_type.contents                         Text
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_tiling.edges
_definition.id                         '_topol_repres_tiling.edges'
_name.category_id                      topol_repres_tiling
_name.object_id                        edges
_definition.update                     2018-01-30
_description.text                     Â
;
    Number of independent tile edges in the natural tiling.
;
_type.contents                         Index
_type.purpose                          Number
_type.source                           Recorded
_type.container                        Single
save_
save__topol_repres_tiling.faces
_definition.id                         '_topol_repres_tiling.faces'
_name.category_id                      topol_repres_tiling
_name.object_id                        faces
_definition.update                     2018-01-30
_description.text                     Â
;
    Number of independent tile faces in the natural tiling.
;
_type.contents                         Index
_type.purpose                          Number
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_tiling.signature
_definition.id                         '_topol_repres_tiling.signature'
_name.category_id                      topol_repres_tiling
_name.object_id                        signature
_definition.update                     2018-02-06
_description.text                     Â
;
    The tiling signature, written in the form \a[A^a^ . B^b^ ...]+\b[C^c^ . D^d^ ...]+...,
    where square brackets envelop tile symbols, \a,\b,... are stoichiometric
    coefficients, A, B, C, D, ... are sizes of tile faces, a,b,c,d, ... are
    numbers of the faces of a given size in the tile.
    The signature is written in a lexicographic order, smallest numbers first:Â
    5[6^4^]+[6^3^] = 56463 better than [6^3^]+5[6^4^] = 63564Â
;
_type.contents                         Text
loop_
 _description_example.case
 _description_example.detail
        '[6^4]'  'Natural tiling for diamond'Â
        '3[4^6]+[4^6.6^8]+[4^12.6^8.8^6]'      'Natural tiling for zeolite LTA'
_type.purpose                          Encode
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_tiling.tiles
_definition.id                         '_topol_repres_tiling.tiles'
_name.category_id                      topol_repres_tiling
_name.object_id                        tiles
_definition.update                     2018-01-30
_description.text                     Â
;
    Number of independent tiles in the natural tiling.
;
_type.contents                         Index
_type.purpose                          Number
_type.source                           Assigned
_type.container                        Single
save_
save__topol_repres_tiling.vertices
_definition.id                         '_topol_repres_tiling.vertices'
_name.category_id                      topol_repres_tiling
_name.object_id                        vertices
_definition.update                     2018-01-30
_description.text                     Â
;
    Number of independent tile vertices in the natural tiling.
;
_type.contents                         Index
_type.purpose                          Number
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_tiling_faces
_definition.id                         topol_repres_tiling_faces
_name.category_id                      TOPOLOGY
_name.object_id                        topol_repres_tiling_faces
_definition.update                     2018-02-13
_definition.scope                      Category
_definition.class                      Loop
_description.text                     Â
;
    The TOPOL_REPRES_TILING_FACES category tabulates the faces
    belonging to each tile in the tiling. Together with the
    TOPOL_REPRES_TILING_TILES category it tabulates the information
    contained in _topol_repres_tiling.signature. See the
    TOPOL_REPRES_TILING category for further information.
;
loop_
 _category_key.name
        '_topol_repres_tiling_faces.tile_id'  Â
        '_topol_repres_tiling_faces.size'
loop_
 _description_example.detail
 _description_example.case
        'Expanded description of 3[4^6^]+[4^6^.6^8^]+[4^12^.6^8^.8^6^] tiling'    Â
;
   loop_
     _topol_repres_tiling_tile.id
     _topol_repres_tiling_tile.count
     a    3
     b    1
     c    1
   loop_
     _topol_repres_tiling_faces.tile_id
     _topol_repres_tiling_faces.size
     _topol_repres_tiling_faces.count
     a   4  6
     b   4  6
     b   6  8
     c   4  12
     c   6  8
     c   8  6
;
save_
save_topol_repres_tiling_faces.count
_definition.id                         '_topol_repres_tiling_faces.count'
_name.category_id                      topol_repres_tiling_faces
_name.object_id                        count
_definition.update                     2018-02-13
_description.text                     Â
;
    The number of faces of this size in the tile
;
_type.contents                         Index
_type.purpose                          Number
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_tiling_faces.size
_definition.id                         '_topol_repres_tiling_faces.size'
_name.category_id                      topol_repres_tiling_faces
_name.object_id                        size
_definition.update                     2018-02-13
_description.text                     Â
;
    The size of the tile face.
;
_type.contents                         Count
_enumeration.range                     3:
_type.purpose                          Number
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_tiling_faces.tile_id
_definition.id                         '_topol_repres_tiling_faces.tile_id'
_name.category_id                      topol_repres_tiling_faces
_name.object_id                        tile_id
_definition.update                     2018-02-13
_description.text                     Â
;
    The tile to which this face belongs. It must be one of the values provided
    in _topol_repres_tiling_tile.id
;
_type.contents                         Code
_name.linked_item_id                   '_topol_repres_tiling_tile.id'
_type.purpose                          Link
_type.source                           Related
_type.container                        Single
save_
save_topol_repres_tiling_tile
_definition.id                         topol_repres_tiling_tile
_name.category_id                      TOPOLOGY
_name.object_id                        topol_repres_tiling_tile
_definition.update                     2018-02-13
_definition.scope                      Category
_definition.class                      Loop
_description.text                     Â
;
    The TOPOL_REPRES_TILING_TILE category provides information on
    each of the tiles in the tiling. Together with the
    TOPOL_REPRES_TILING_FACES category it tabulates the information
    contained in _topol_repres_tiling.signature. See the
    TOPOL_REPRES_TILING category for further information.
;
_category_key.name                     '_topol_repres_tiling_tile.id'
save_
save_topol_repres_tiling_tile.count
_definition.id                         '_topol_repres_tiling_tile.count'
_name.category_id                      topol_repres_tiling_tile
_name.object_id                        count
_definition.update                     2018-02-13
_description.text                     Â
;
    The number of this kind of tile in the tiling.
;
_type.contents                         Index
_type.purpose                          Number
_type.source                           Assigned
_type.container                        Single
save_
save_topol_repres_tiling_tile.id
_definition.id                         '_topol_repres_tiling_tile.id'
_name.category_id                      topol_repres_tiling_tile
_name.object_id                        id
_definition.update                     2018-02-13
_description.text                     Â
;
    An arbitrary, unique identifier for this tile type.
;
_type.contents                         Code
_type.purpose                          Key
_type.source                           Assigned
_type.container                        Single
save_
loop_
 _dictionary_audit.version
 _dictionary_audit.date
 _dictionary_audit.revision
        0.3      2018-02-23        Â
;
   Changed topol_bond to topol_link using node labels instead of atom labels.
   Added coordinates, multiplicity and Wyckoff symbol to topol_repres_node. Added
   in type and linking information. (J Hester.)
;
        0.4      2018-02-27
;
   Added long-form examples provided by V Blatov. Version for review.
;
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