![[CIF logo]](https://www.iucr.org/__data/assets/image/0015/131037/CIF_white.png "[CIF home page]")
CIF dictionary browser
Expanded view
View CIF syntax
TOPOL
CIF
The TOPOL category covers data on connectivity between atoms and structural groups and the related structural properties as calculated from the ATOM, CELL and SPACE_GROUP data.
_topol.special_details
CIF
A description of topological information not covered by the existing data items in the topology categories.
TOPOL_ATOM
CIF
The TOPOL_ATOM category provides information on the atoms of the initial
structure that compose links or nodes of a net. The _topol_atom.atom_label
value must match a value for _atom_site.label.
_topol_atom.atom_label
CIF
A pointer to an atom that is associated with a link or a node (not including link end-point atoms). It must coincide with a value given for _atom_site.label.
_topol_atom.element_symbol
CIF
The element symbol for this atom, written in accordance with the IUPAC systematic nomenclature for periodic elements. This should be a single element symbol found on the official IUPAC Periodic Table. For example: 'C', 'H', or 'Co', without isotope or charge. Data items in the ATOM_SITE category that do not correspond to elements of the Periodic Table should be represented here as '.'.
_topol_atom.id
CIF
The unique identifier of a topological "atom" that is associated with a link or node.
_topol_atom.link_id
CIF
The link associated with this atom, if applicable.
It must match a value provided for _topol_link.id. Note that this
association is in a bridging or molecular linker sense, not
the end points of the link. For example, a net may
specify a link that is composed of a carbonyl CO group or an
aromatic ring, representing those groups for the purposes of the net.
_topol_atom.node_id
CIF
The node associated with this atom, if applicable.
It must match a value provided for _topol_node.id.
_topol_atom.symop_id
CIF
The identifier of the symmetry operation that is to be applied to the coordinates of the atom given by _topol_atom.atom_label before addition of the translations given by _topol_atom.translation. The value must match a value of _space_group_symop.id. If this item is omitted or assigned to '.', the identity operation is assumed.
_topol_atom.translation
CIF
The lattice translation vector that must be added to the coordinates after application of the symmetry operation specified by _topol_atom.symop_id to generate the atom belonging to a link or a node. For example, if the symmetry operation referred to by _topol_atom.symop_id is (x-1/2,y+1/2,z), _topol_atom.translation is [0,-1,0] and the original position is (0.2,0.7,1.0) in fractional coordinates, then the resultant position is (-0.3,0.2,1.0). Alternatively, _topol_atom.translation_x, _topol_atom.translation_y and _topol_atom.translation_z data items may be used to describe separate components of the vector for CIF 1 compatibility. If this item is omitted or assigned to '.' it is assumed to be equal to [0,0,0].
_topol_atom.translation_x
CIF
The x component of the vector of lattice translations that is added
to the coordinates after application of the symmetry operation given by
_topol_atom.symop_id to generate an atom belonging to a link or a node.
Default value is 0.
_topol_atom.translation_y
CIF
The y component of the vector of lattice translations that is added
to the coordinates after application of the symmetry operation given by
_topol_atom.symop_id to generate an atom belonging to a link or a node.
Default value is 0.
_topol_atom.translation_z
CIF
The z component of the vector of lattice translations that is added
to the coordinates after application of the symmetry operation given by
_topol_atom.symop_id to generate an atom belonging to a link or a node.
Default value is 0.
TOPOL_ENTANGL
CIF
The TOPOL_ENTANGL category describes entanglements in the underlying net. This category is a placeholder for future development of descriptions of entanglement.
TOPOL_LINK
CIF
The TOPOL_LINK category describes the crystal structure connectivity and encodes the weighted coloured symmetry-labeled quotient graph, from which the whole periodic net describing the overall topology of the crystal structure can be restored. The definition of symmetry-labeled quotient graph was given by Klein (1996) and examples of weights and colors for the graph edges and vertices are provided by Blatov (2006). The connections described in TOPOL_LINK may correspond to any vectors in the structure, not just bonds or contacts. The two end-point references are to nodes listed in TOPOL_NODE using _topol_link.node_id_1 and _topol_link.node_id_2. Other items in this category are optional. If the link itself represents atoms (as in the case of a molecular linker), the atoms comprising the link must be referenced by _topol_atom.link_id.
References: Klein, H.-J. (1996). Systematic generation of models for crystal structures. Math. Model. Sci. Comput. 6, 325-330; Blatov, V. A. (2006). A method for hierarchical comparative analysis of crystal structures. Acta Cryst. A62, 356-364, DOI:10.1107/S0108767306025591.
_topol_link.distance
CIF
The link length in angstroms.
_topol_link.distance_su
CIF
Standard uncertainty of _topol_link.distance.
_topol_link.id
CIF
The identifier of the link.
_topol_link.label
CIF
An optional not necessarily unique label for this link.
_topol_link.multiplicity
CIF
The number of these links in the unit cell.
_topol_link.node_id_1
CIF
The identifier of the first node associated with a link
This must match a _topol_node.id value.
_topol_link.node_id_2
CIF
The identifier of the second node associated with a link
This must match a _topol_node.id value.
_topol_link.order
CIF
The number of electron pairs participating in the bond
described by _topol_link.type.
_topol_link.special_details
CIF
Information about the link that is not expressed using other
data items, for example, bond subtypes and explanations
of links with _topol_link.type of 'sb'.
_topol_link.symop_id_1
CIF
The identifier of the symmetry operation that is to be applied to the coordinates of the node given by _topol_link.node_id_1 before addition of the translations given by _topol_link.translation_1. The value must match a value of _space_group_symop.id. If this item is omitted or assigned to '.', the identity operation is assumed.
_topol_link.symop_id_2
CIF
The identifier of the symmetry operation that is to be applied to the coordinates of the node given by _topol_link.node_id_2 before addition of the translations given by _topol_link.translation_2. The value must match a value of _space_group_symop.id. If this item is omitted or assigned to '.', the identity operation is assumed.
_topol_link.translation_1
CIF
The lattice translation vector that must be added to the coordinates after application of the symmetry operation given by _topol_link.symop_id_1 to generate the node used in calculating the link. For example, if the symmetry operation referred to by _topol_link.symop_id_1 is (x-1/2,y+1/2,z), _topol_link.translation_1 is [0,-1,0] and the original position is (0.2,0.7,1.0) in fractional coordinates, then the resultant position is (-0.3,0.2,1.0). Alternatively, _topol_link.translation_1_x, _topol_link.translation_1_y and _topol_link.translation_1_z data items may be used to describe separate components of the vector.
_topol_link.translation_1_x
CIF
The x component of the vector of lattice translations that is added
to the coordinates after application of the symmetry operation given by
_topol_link.symop_id_1 to generate the node used in
calculating the link.
_topol_link.translation_1_y
CIF
The y component of the vector of lattice translations that is added
to the coordinates after application of the symmetry operation given by
_topol_link.symop_id_1 to generate the node used in
calculating the link.
_topol_link.translation_1_z
CIF
The z component of the vector of lattice translations that is added
to the coordinates after application of the symmetry operation given by
_topol_link.symop_id_1 to generate the node used in
calculating the link.
_topol_link.translation_2
CIF
The lattice translation vector that must be added to the coordinates after application of the symmetry operation given by _topol_link.symop_id_2 to generate the node used in calculating the link. For example, if the symmetry operation referred to by _topol_link.symop_id_2 is (x-1/2,y+1/2,z), _topol_link.translation_2 is [0,-1,0] and the original position is (0.2,0.7,1.0) in fractional coordinates, then the resultant position is (-0.3,0.2,1.0). Alternatively, _topol_link.translation_2_x, _topol_link.translation_2_y and _topol_link.translation_2_z data items may be used to describe separate components of the vector.
_topol_link.translation_2_x
CIF
The x component of the vector of lattice translations that is added
to the coordinates after application of the symmetry operation given by
_topol_link.symop_id_2 to generate the node used in
calculating the link.
_topol_link.translation_2_y
CIF
The y component of the vector of lattice translations that is added
to the coordinates after application of the symmetry operation given by
_topol_link.symop_id_2 to generate the node used in
calculating the link.
_topol_link.translation_2_z
CIF
The z component of the vector of lattice translations that is added
to the coordinates after application of the symmetry operation given by
_topol_link.symop_id_2 to generate the node used in
calculating the link.
_topol_link.type
CIF
The chemical bond type associated with the connection between the
two sites. If no bond exists, use an undelimited period character.
If the bond type is unknown, use ? or leave out the data item. The
number of electron pairs participating in the bond can be indicated
using _topol_link.order. The value 'sb' or 'gl' should be used for
any case where the connection is not a bond between two atoms.
_topol_link.Voronoi_solid_angle
CIF
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.
_topol_link.Voronoi_solid_angle_su
CIF
Standard uncertainty of _topol_link.Voronoi_solid_angle.
TOPOL_NET
CIF
The TOPOL_NET category describes an atomic network or underlying net.
Reference: Delgado-Friedrichs, O., Foster, M. D., O'Keeffe, M.,
Proserpio, D. M., Treacy, M. M. J. & Yaghi, O. M. (2005). What do we know about three-periodic nets? J. Solid State Chem. 178, 2533-2554, DOI:10.1016/j.jssc.2005.06.037.
_topol_net.genus
CIF
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.
Reference: Delgado-Friedrichs, O. & O'Keeffe, M. (2005). Crystal nets as graphs: Terminology and definitions. J. Solid State Chem. 178, 2480-2485, DOI:10.1016/j.jssc.2005.06.011.
_topol_net.id
CIF
The unique integer identifier for this net, generally a serial number starting with 1.
_topol_net.label
CIF
An optional not-necessarily unique label for this net.
_topol_net.overall_topology_EPINET
CIF
The identifier for the overall topology as listed in the EPINET database at http://epinet.anu.edu.au.
Example:
sqc6
_topol_net.overall_topology_IZA
CIF
The three-letter symbol for a Zeolite Framework Types that has been approved by the Structure Commission of the International Zeolite Association (IZA-SC).
Reference: Database for Zeolite Structures http://www.iza-structure.org/databases/
Example:
FAU
_topol_net.overall_topology_RCSR
CIF
The overall topology symbol according to the RCSR nomenclature described by O'Keeffe et al. (2008).
Reference: O'Keeffe, M., Peskov, M. A., Ramsden, S. J. & Yaghi, O. M. (2008). The Reticular Chemistry Structure Resource (RCSR) Database of, and Symbols for, Crystal Nets. Acc. Chem. Res. 41, 1782-1789, DOI:10.1021/ar800124u.
Example:
dia
_topol_net.overall_topology_SP
CIF
The overall topology symbol according to the nomenclature of Fischer for sphere packings described by Koch et al. (2006).
Reference: Koch, E., Fischer, W. & Sowa, H. (2006). Interpenetration of homogeneous sphere packings and of two-periodic layers of spheres. Acta Cryst. A62, 152-167, DOI:10.1107/S010876730600362X.
Example:
4/6/c1
_topol_net.overall_topology_TOPOS
CIF
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.
Reference: Aman, F., Asiri, A. M., Siddiqui, W. A., Arshad, M. N., Ashraf, A., Zakharov, N. S. & Blatov, V. A. (2014). Multilevel topological description of molecular packings in 1,2-benzothiazines. Cryst. Eng. Comm, 16, 1963-1970, DOI:10.1039/C3CE42218F.
Example:
3,3,4T3
_topol_net.period
CIF
The periodicity of the underlying net.
_topol_net.special_details
CIF
An arbitrary description of the net.
_topol_net.td10
CIF
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.
_topol_net.total_point_symbol
CIF
The total point symbol of the underlying net. This value summarizes all the point symbols for the non-equivalent nodes with their stoichiometric coefficients.
Examples:
{6^6}
{4.6^2}2{4^2.6^10.8^3}
_topol_net.z_number
CIF
For 3-periodic nets, the number of symmetry-equivalent nets of this kind in the crystal structure.
TOPOL_NODE
CIF
The TOPOL_NODE category, along with TOPOL_ATOM, describes the topological properties, position and chemical composition of the nodes of the underlying net. Data items _topol_node.fract_x, _topol_node.fract_y and _topol_node.fract_z must be present only if the node's position cannot be derived from other data items in TOPOL_NODE or TOPOL_ATOM. Fractional coordinates can be given in other cases, but are to be considered secondary to calculations based on explicit or default symmetry transformations, present only for convenience. In the case of multiple nets, _topol_node.net_id is also required.
Reference: Blatov, V. A., O'Keeffe, M. & Proserpio, D. M. (2010). Vertex-, face-, point-, Schlfli-, and Delaney-symbols in nets, polyhedra and tilings: recommended terminology. Cryst. Eng. Comm. 12, 44-48, DOI:10.1039/B910671E.
_topol_node.coordination_sequence
CIF
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. Alternatively, the
_topol_node.coordination_sequence_plain data item can be used to
represent the coordination sequence as plain text.
Example:
[4 12 24 42 64 92 124 162 204 252]
_topol_node.coordination_sequence_plain
CIF
A CIF 1 compatible alternative representation of the coordination sequence as plain text, as a quoted string of white-space-separated numbers.
Example:
4 12 24 42 64 92 124 162 204 252
_topol_node.extended_point_symbol
CIF
The extended point symbol of an N-coordinated node lists all shortest circuits for each of the N(N-1)/2 angles (pairs of edges) incident to the node. It is written as A(a).B(b)... where A, B, ... designate sizes of circuits, which meet at angles A, B, ..., and a, b, ... designate numbers of these circuits. It is sorted so shortest circuits come first. For a 4-coordinated node connected to nodes w,x,y,z, the angles are ordered in opposite pairs; wx,yz; wy,xz; wz,xy (written in lexicographic order smallest numbers first).
Examples:
6(2).6(2).6(2).6(2).6(2).6(2)
4.6(2).4.8(3).6(2).6(2)
7(2).9(2).7(3).7(3).7(3).7(3)
4.4.4.4.6(3).6(3).6(5).6(5).6(5).6(5)
_topol_node.fract_x
CIF
The fractional x coordinate of this node. If present, this data item
indicates the final, symmetry-transformed x coordinate of the node.
This data item is only necessary if this node is not referenced
by _topol_atom.node_id.
_topol_node.fract_x_su
CIF
Standard uncertainty of _topol_node.fract_x.
_topol_node.fract_y
CIF
The fractional y coordinate of this node. If present, this data item
indicates the final, symmetry-transformed y coordinate of the node.
This data item is only necessary if this node is not referenced
by _topol_atom.node_id.
_topol_node.fract_y_su
CIF
Standard uncertainty of _topol_node.fract_y.
_topol_node.fract_z
CIF
The fractional z coordinate of this node. If present, this data item
indicates the final, symmetry-transformed z coordinate of the node.
This data item is only necessary if this node is not referenced
by _topol_atom.node_id.
_topol_node.fract_z_su
CIF
Standard uncertainty of _topol_node.fract_z.
_topol_node.id
CIF
The identifier of the node.
_topol_node.label
CIF
An optional not-necessarily unique label for this node.
_topol_node.net_id
CIF
The unique identifier of the net to which this node belongs.
_topol_node.point_symbol
CIF
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 an N-coordinated node there are N(N-1)/2 circuits.
Examples:
6^6
4^2.6^3.8
7^5.9
4^4.6^6
_topol_node.symmetry_multiplicity
CIF
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 Crystallography Vol. A (2002).
_topol_node.vertex_symbol
CIF
The vertex symbol of a node provides similar information to the
_topol_node.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 come first. For 4-coordinated nodes 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.
Examples:
6(2).6(2).6(2).6(2).6(2).6(2)
4.6(2).4.8.6.6(2)
7(2).*.7(3).7(3).7(3).7(3)
4.4.4.4.6.6.6(5).6(5).6(5).6(5)
_topol_node.Wyckoff_symbol
CIF
The Wyckoff symbol (letter) as listed in the space-group section of International Tables for Crystallography, Vol. A (1987).
TOPOL_TILING
CIF
The TOPOL_TILING category describes the natural tiling corresponding to the underlying net. A tiling is a partition of crystal space using generalized 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 sum 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.
Reference: Blatov, V. A., Delgado-Friedrichs, O., O'Keeffe M. & Proserpio D. M. (2007). Three-periodic nets and tilings: natural tilings for nets. Acta Cryst. A63, 418-425, DOI:10.1107/S0108767307038287.
_topol_tiling.d_size
CIF
The number of distinct (not symmetry-related) chambers in the tiling as expressed by the Delaney-Dress symbol or just D-symbol, as a measure of the complexity of the tiling (D-size).
Reference: Blatov, V. A., O'Keeffe, M. & Proserpio, D. M. (2010). Vertex-, face-, point-, Schlfli-, and Delaney-symbols in nets, polyhedra and tilings: recommended terminology. Cryst. Eng. Comm. 12, 44-48, DOI:10.1039/B910671E.
_topol_tiling.dual
CIF
The overall topology symbol of the dual net, which corresponds to the net of the dual of the natural tiling.
_topol_tiling.edges
CIF
The number of independent tile edges in the natural tiling.
_topol_tiling.faces
CIF
The number of independent tile faces in the natural tiling.
_topol_tiling.id
CIF
The unique identifier of the tiling.
_topol_tiling.net_id
CIF
The identifier of the net that carries this tiling.
_topol_tiling.signature
CIF
The tiling signature, written in the form n[A^a.B^b...]+m[C^c.D^d...]+..., where square brackets envelop tile symbols, n,m,... are stoichiometric coefficients, A, B, C, D, ... are sizes of tile faces, and a,b,c,d, ... are numbers of the faces of a given size in the tile.
Examples:
[6^4]
3[4^6]+[4^6.6^8]+[4^12.6^8.8^6]
_topol_tiling.tiles
CIF
The number of independent tiles in the natural tiling.
_topol_tiling.vertices
CIF
The number of independent tile vertices in the natural tiling.
Revision history
Version 0.3.0 (2018-02-23) Changed topol_bond to topol_link using node labels instead of atom
labels. Added coordinates, multiplicity and Wyckoff symbol to topol_node.
Added in type and linking information. (J Hester.)
Version 0.4.0 (2018-02-27) Added long-form examples provided by V Blatov. Version for review.
Version 0.5.0 (2018-04-05) Added InChI, SMILES structural formulas and replaced symops with explicit
symmetry operator ids and vector translations. Clarified bond types.
Version 0.9.0 (2018-05-28) Version for final approval after review. Removed most tags from
TOPOL_ENTANGL and subcategories.
Version 0.9.1 (2019-07-17) Fixed a few typos. (B. McMahon)
Version 0.9.2 (2021-05-04) Replaced TOPOL_REPRES category by TOPOL_NET; all TOPOL_REPRES categories
are moved to TOPOL category; Examples 4 and 5 added
Version 0.9.3 (2021-07-28) Added CIF-1.0 equivalents for _topol_link.site_symmetry_translation_1, _topol_link.site_symmetry_translation_2, and _topol_node.coordination_sequence (B. Hanson and V. Blatov)
Version 0.9.4 (2021-10-13) Added TOPOL_ATOM subcategory, _topol_link.node_id_1, _topol_link.node_id_2, _topol_link.structural_formula_InChI, _topol_link.structural_formula_SMILES, and _topol_node.id items Removed TOPOL_EDGE subcategory Renamed _topol_link.site_symmetry_symop_1(2) to _topol_link.symop_1(2) _topol_link.site_symmetry_translation_1(2) to _topol_link.translation_1(2) _topol_node.site_symmetry_symop_1(2) to _topol_node.symop_1(2) _topol_node.site_symmetry_translation_1(2) to _topol_node.translation_1(2) (V. Blatov) editorial adjustments, formatting (B. Hanson) Corrected the definitions of the _topol_node.fract_x, _topol_node.fract_y and _topol_node.fract_z data items. (A. Vaitkus) added _topol_net.label changing "dataname" to "tag" as per VOl. G 2.2.3.3.4 and 2.2.2(2) changing "field" to "data value" or "value" as per Vol. G 2.2.3.1.5 and 2.2.3.1.7 changing various terms to "loop" as per Vol. g 2.2.2(4) and 2.2.3.1.7 updated Example 5 for net.id being a number temporarily replaced examples 1-4 with TODO as a reminder to get these updated changing ATOM_SITE.label to _atom_site.label changed "block" or "section" to "data items" or "category" changed elemental_symbol to element_symbol added _topol_link.net_id updated examples 2-4 for _chemical_formula_sum and ATOM_TYPE (B. Hanson) added new tags (V. Blatov) _topol_link.label _topol_net.overall_topology_IZA _topol_tiling.id _topol_tiling.net_id _topol_tiling_tile.tiling_id added Example 5; renamed old Example 5 to Example 6 (V. Blatov) switched _topol_*.id to Integer/enum 1: (B. Hanson) Renamed data items _topol_atom.symop, _topol_link.symop_1 and _topol_link.symop_2 to _topol_atom.symop_id, _topol_link.symop_id_1 and _topol_link.symop_id_2 respectively. Adjusted multiple examples and data item definitions to reflect this change. (A. Vaitkus) Added an enumeration range of 0: to the _topol_tiling_tile.count and _topol_tiling_faces.count data items. (A. Vaitkus) Renamed data item _topol_net.overall_topology_rscr to _topol_net.overall_topology_RCSR. (A. Vaitkus) Updated several descriptions by replacing the term 'tag' with 'data item' and correcting data item references. (A. Vaitkus) Added _topol_node.symop_id and _topol_node.translation* (B. Hanson) issue #37 Removed method for _topol_node.fract_* (B. Hanson) Added DOIs to multiple references. (A. Vaitkus) Renamed _topol_tiling.Dsize to _topol_tiling.d_size and _topol_link.Voronoi_solidangle to _topol_link.Voronoi_solid_angle. (A. Vaitkus) Added enumeration range of 1: to the _topol_tiling.d_size data item. Redefined the _topol_net.period data item as an enumeration set. (A. Vaitkus) Restricted the _topol_node.Wyckoff_symbol data item values to a set of case-sensitive enumeration values. (A. Vaitkus) Added the _dictionary.uri attribute. (A. Vaitkus) Added the 'none' measurement units to the definitions of multiple data items. (A. Vaitkus) Added multiple standard uncertainty (SU) data items. (A. Vaitkus) Added the _dictionary.namespace attribute and changed the DDL conformance version from 3.13.1 to 4.1.0. Declared the TOPOL_TILING category as looped. (A. Vaitkus) Removed the _topol_link.atom_label_1, _topol_link.atom_label_2, _topol_link.chemical_formula_IUPAC, _topol_link.chemical_formula_moiety, _topol_link.chemical_formula_sum, _topol_link.structural_formula_InChI, _topol_link.structural_formula_SMILES, _topol_node.atom_label, _topol_node.chemical_formula_IUPAC, _topol_node.chemical_formula_moiety, _topol_node.chemical_formula_sum, _topol_node.structural_formula_InChI, _topol_node.structural_formula_SMILES, _topol_node.symop_id, _topol_node.translation, _topol_node.translation_x, _topol_node.translation_y and _topol_node.translation_z data items. Adjusted related definitions accordingly. (A. Vaitkus) TODO: adjust _category_key.name to allow for optional id in all TOPOL_* categories with _topol_*.id, as in CHEMICAL_CONN_BOND
Version 0.9.5 (2021-10-21) Removed _topol_net.occurrence_total (B. Hanson) Removed TOPOL_OCCURRENCE (B. Hanson) Removed TOPOL_TILING_FACES and TOPOL_TILING_TILE (B. Hanson) Added _topol_link.type 'gl' (generic link) (B. Hanson) Added machine-readable default values to the definitions of multiple data items. (A. Vaitkus) NOTE: _topol_net.total_point_symbol should display { } correctly in {4.6^2}2{4^2.6^10.8^3} NOTE: all ^ should be that mark in the dictionary examples.
Version 0.9.6 (2021-11-16) Updated the _topol_atom.atom_label, _topol_atom.symop_id, _topol_link.symop_id_1 and _topol_link.symop_id_2 data items to be compatible with the data items that they are linked to. (A. Vaitkus)
International Tables for Crystallography
Volume G: Definition and exchange of crystallographic data
Edited by S. R. Hall and B. McMahon
![[International Tables Vol. G]](https://www.iucr.org/__data/assets/image/0014/11156/g.gif) |
contents | |
| indexes | ||
| sample pages | ||
| purchase | ||
| CIF dictionaries |
An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.
