SPACEGROUP

Purpose

An object for representing a crystal space group

Synopsis

This module inputs either the international symmetry symbol or Hall symbol, and makes the Seitz matrices for that particular spacegroup.

The module also provides routines for transforming coordinates into units cells, obtaining asymmetric units, repretation factors, unique sietz operators for a given fragment, and partition factors for structure factor calculations based on non-asymmetric unit fragments.

References

S. R. Hall, Acta Cryst. A37, 517 (1981)

Default input data order

There is no associated SPACEGROUPVEC module.

Listing of keywords

it_symbol=

Read the international table (IT) symbol for the spacegroup

Example:

   spacegroup_it_symbol=   P2_13

  • Use a caret ^ before a character to represent a bar over that character; e.g ^P

  • Use an underscore _ after a character to represent a subscript; e.g. 2ab is 2_ab

  • Use a slash / where a slash should go

  • Do not use spaces between symbols

hall_symbol=

Enter the spacegroup in Hall notation

  • Refer to it_symbol=

  • Refer to SPACEGROUP:set_Hall_conversion_table so see the relationship between Hall symbols and international table symbols

  • For details of notation and non standard axis and origin settings, see: S. R. Hall, Acta Cryst. A37, 517 (1981)

put

Print out information about the SPACEGROUP to the stdout file in human readable form