GETSPEC

Entered: Tue Nov 09 2010

Operating systems: MacOS; Unix; VMS; MS Windows

Type: Source

Languages: Fortran

Distribution: Free

Application fields: Minerals; Powder

Bibliography:

Description: Calculates the symmetry operators and special positions for any setting of any space group based on the Hall space group symbol (S.R.Hall (1981) Acta Cryst, A37, 517-525). The input may also be given as a Hermann-Mauguin symbol in the setting-specific form used by the Inorganic Crystal Structure Database. The output lists the special positions with their multiplicities, site symmetries and all equivalent coordinates. Wyckoff letters are not given as they cannot be assigned algorithmically.

References: http://www.ccp14.ac.uk/ccp/web-mirrors/i_d_brown/