J. Westbrook - remove void example loops -
J. Westbrook - correct parent-child data type consistency
J. Westbrook - Add missing data types and correct case in category names.
J. Westbrook - Miscellaneous fixes and corrections.
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
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.
Changed type of _space_group_symop.sg_id to numb at request of IDB.
Miscellaneous corrections and reformatting from software scan.
Further clarifications and corrections from Wondratschek and
Grosse-Kunstleve. Dictionary checked in vcif.
Structural review for COMCIFS. Some reformatting and cleaning up of
minor typos. Checked against vcif and cyclops.
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.
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
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
*_asym category deleted.
Numerous typographical errors corrected
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.
*.Patterson_symmetry_H-M changed to *.Patterson_name_H-M and
enumeration list corrected.
In category space_group_symop 'operator' changed to 'operation'.
_space_group_symop.operation_matrix changed to conform to IT.
_space_group_Wyckoff.* and related categories rewritten to avoid
conflicting parent-child relations. Removal of *_coord.* and addition
Changes made in response to suggestions from the project group. New
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
Creation of first draft of the dictionary.
Contains the categories SPACE_GROUP, SPACE_GROUP_POS,
SPACE_GROUP_REFLNS and SPACE_GROUP_COORD