Index

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)
------------------------------------------------------------------------
  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)
------------------------------------------------------------------------
  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)
------------------------------------------------------------------------
  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)
------------------------------------------------------------------------
  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.

========================================================================
Version 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.


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Version 0.08 (2000-07-20)
------------------------------------------------------------------------
  J. Westbrook

   Miscellaneous corrections and reformatting from software scan.

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Version 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.

========================================================================
Version 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.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

========================================================================
Version 1.0 (2001-12-08)
------------------------------------------------------------------------
  Brian McMahon:
   COMCIFS public release version

========================================================================
Version 1.0.1 (2005-06-17)
------------------------------------------------------------------------
  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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