Supporting Data mmcif_sym.dic

Dictionary Revision History

Version Revision Date Revision Description
1.03 2011-04-06 J. Westbrook - remove void example loops -
1.02 2007-05-28 J. Westbrook - correct parent-child data type consistency
1.01 2004-08-08 J. Westbrook - Add missing data types and correct case in category names.
1.0 2001-12-12 J. Westbrook - Miscellaneous fixes and corrections.
0.10 2001-11-07 IDB
A number of corrections made following the approval of this dictionary
in principle by COMCIFS.
The underscore in all space group names has been removed and the text
modified to indicate that underscores are only permitted to allow earlier
space group tables to be read.
_space_group.name_H-M changed to _space_group.name_H-M_ref
An enumeration list added to _space_group.nameH-M_ref
The 1995 H-M names for space groups 39, 41, 64, 67 and 68 introduced
Aliases to _symmetry_space_group_name_H-M removed from _*.name_H-M_ref
^ replaced by . in Schoenflies names (e.g. C2h^4 replaced by C2h.4)
Changes made in the text of _*.reference_setting
_*.transformation_rotation_xyz and _*_origin_shift replaced by
_*.transformation_Pp_abc and _*. transformation_Qq_xyz
0.09 2001-05-31 IDB
The links between the space_group category and the
space_group_symop and space_group_Wyckoff categories are
corrected as well as the links between space_group_symop and the
various geom_ categories.

Brian McMahon:
Changed type of _space_group_symop.sg_id to numb at request of IDB.
0.08 2000-07-20 J. Westbrook

Miscellaneous corrections and reformatting from software scan.
0.07 2000-07-18 IDB
Further clarifications and corrections from Wondratschek and
Grosse-Kunstleve. Dictionary checked in vcif.

Brian McMahon:
Structural review for COMCIFS. Some reformatting and cleaning up of
minor typos. Checked against vcif and cyclops.
0.06 2000-05-04 IDB
Further clarification of definitions as suggested by Aroyo,
Wondratschek, Madariaga and Grosse-Kunstleve, particularly
clarification of the Hermann-Mauguin symbols and Bravais types and
changes to conform to the usage of ITA.
0.05 2000-01-12 IDB
Further clarifications to definitions as suggested by Aroyo,
Wondratschek, Madariaga, Litvin and Grosse-Kunstleve.
Removal of all matrix forms of matrices (leaving xyz form) in the hope
that a new DDL will make matrix representation simpler.
Removal of *_Wyckoff_cond and *_Wyckoff_cond_link categories until a
new DDL simplifies their structure.
Added _space_group.transform_* items
0.04 1999-11-01 IDB
List of reference settings imported from Ralf Grosse-Kunstleve
supplied 1999-10-29 by RWGK based on http://xtal.crystal.uwa.edu.au/
(Select 'Docs', Select 'space Group Symbols') Symmetry table of Ralf
W. Grosse-Kunstleve, ETH, Zuerich.
version June 1995
updated September 29 1995
updated July 9 1997
last updated July 24 1998
Matrices expanded into separate items for each element.
References added for *_wyckoff.site_symmetry and
*.IT_coordinate_system_code.
*_asym category deleted.
Numerous typographical errors corrected
0.03 1999-09-01 IDB
Definitions of _space_group.IT_number, *.name_schoenflies
*.Bravais_type, *point_group_H-M, *.crystal_system and *.Laue_class
changed to those supplied by Litvin and Kopsky.
*.setting_code changed to *.it_coordinate_system_code.
*.name_H-M-K dropped.
*.Patterson_symmetry_H-M changed to *.Patterson_name_H-M and
enumeration list corrected.
*.reference_setting added
In category space_group_symop 'operator' changed to 'operation'.
_space_group_symop.operation_matrix changed to conform to IT.
_space_group_symop.generator_* added.
_space_group.reference_setting added.
_space_group_Wyckoff.* and related categories rewritten to avoid
conflicting parent-child relations. Removal of *_coord.* and addition
of *_cond_link.*
0.02 1999-02-15 (IDB)
Changes made in response to suggestions from the project group. New
categories introduced
SPACE_GROUP_SYMOP
SPACE_GROUP_ASYM.
The following category name changes were made:
SPACE_GROUP_POS to SPACE_GROUP_WYCKOFF
SPACE_GROUP_REFLNS to SPACE_GROUP_WYCKOFF_CONDITIONS
SPACE_GROUP_COORD to SPACE_GROUP_WYCKOFF_COORD
The items are arranged in alphabetical order
Many other changes made in response to comments received
including new data names for space group names
0.01 1998-11-27 (I.D.Brown)
Creation of first draft of the dictionary.
Contains the categories SPACE_GROUP, SPACE_GROUP_POS,
SPACE_GROUP_REFLNS and SPACE_GROUP_COORD
Data Type Code Primitive Type Code Regular Expression Description
char char [][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* char item types / multi-word items ...
numb numb -?[0-9]+ int item types are the subset of numbers that are the negative
or positive integers.
symop char ([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])? symop item types take the form n_klm, where n refers to the
symmetry operation that is applied to the coordinates in the
ATOM_SITE category identified by _atom_site_label. It must
match a number given in _symmetry_equiv_pos_site_id.

k, l, and m refer to the translations that are subsequently
applied to the symmetry transformed coordinates to generate
the atom used. These translations (x,y,z) are related to
(k,l,m) by
k = 5 + x
l = 5 + y
m = 5 + z
By adding 5 to the translations, the use of negative numbers
is avoided.
SubCategory Identifier Description
cartesian_coordinate The collection of x, y, and z components of a position specified
with reference to a Cartesian (orthogonal angstrom) coordinate
system.
cartesian_coordinate_esd The collection of estimated standard deviations of the x, y, and
z components of a position specified with reference to a
Cartesian (orthogonal angstrom) coordinate system.
cell_angle The collection of alpha, beta, and gamma angles of a unit cell.
cell_angle_esd The collection of estimated standard deviations of the alpha,
beta, and gamma angles of a unit cell.
cell_length The collection of a, b, and c axis lengths of a unit cell.
cell_length_esd The collection of estimated standard deviations of the a, b, and
c axis lengths of a unit cell.
fractional_coordinate The collection of x, y, and z components of a position specified
with reference to unit cell directions.
fractional_coordinate_esd The collection of estimated standard deviations of the x, y, and
z components of a position specified with reference to unit cell
directions.
matrix The collection of elements of a matrix.
miller_index The collection of h, k, and l components of the Miller index of
a reflection.
mm_atom_site_auth_label The collection of asym id, atom id, comp id and seq id
components of an author's alternative specification for
a macromolecular atom site.
mm_atom_site_label The collection of alt id, asym id, atom id, comp id and seq id
components of the label for a macromolecular atom site.
vector The collection of elements of a vector.
Units Identifier Description

Units Conversion List

From Units&Identifier To Units&Identifier Operator Conversion Factor