Symmetry dictionary (symCIF) version 1.0.1
Revision history
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Version 0.01 (1998-11-27)
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(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
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Version 0.02 (1999-02-15)
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(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
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Version 0.03 (1999-09-01)
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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.*
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Version 0.04 (1999-11-01)
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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
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Version 0.05 (2000-01-12)
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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
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Version 0.06 (2000-05-04)
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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.
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Version 0.07 (2000-07-18)
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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.
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Version 0.08 (2000-07-20)
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J. Westbrook
Miscellaneous corrections and reformatting from software scan.
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Version 0.09 (2001-05-31)
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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.
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Version 0.10 (2001-11-07)
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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.name_H-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
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Version 1.0 (2001-12-08)
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Brian McMahon:
COMCIFS public release version
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Version 1.0.1 (2005-06-17)
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2004-09-25 Brian McMahon:
Editorial modifications for incorporation into International Tables
for Crystallography Volume G.
Fixed wrong example in _space_group.name_Schoenflies.
Updated web reference to Xtal in _space_group.reference_setting.
2005-02-07 NJA: minor corrections to hyphenation, spelling and punctuation.
References to International tables Volume A updated to refer to fifth (2002)
edition.
SPACE_GROUP: example 1, _space_group.name_H-M changed to
_space_group.name_H-M_ref. _space_group.transform_Qq_xyz,
_item_examples.case Pnnn2 to changed to Pnnn:2.
2005-06-17 NJA: small corrections to follow proof corrections for IT G
Chapter 4.7.
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