MAXRD SYMBOL

ToStandardSetting

ToStandardSetting[group,{h,k,l}]
returns the «standard setting» of reflection hkl under the symmetry operations of the given point- or space group.

ToStandardSetting[group]
checks the space group and returns a non-ambiguous formatted version.

ToStandardSetting[group,ext]
checks the space group and retuns a non-ambiguous formatted version with extension group:ext.

DetailsDetails

  • «Standard setting» is when is maximised first, followed by and then by , according to the SHELX-97 manual (p. 54 (“7—8”)). Additionally, reflections with all indices positive are prioritised.
  • If group represents the main entry of a space group, or is unique, it will be returned as the formatted symbol used in International Tables for Crystallography. If not, the full Hermann–Mauguin symbol will be used.

ExamplesExamplesopen allclose all

Basic Examples  (2)Basic Examples  (2)

Reflections:

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Space groups:

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Possible Issues  (1)Possible Issues  (1)

Mathematica code  (1)Mathematica code  (1)

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