PURPOSE
This program calculates the symmetry operators (general positions) and
special positions for any setting of any space group based on the
Hall space group symbol which is setting specific (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.
DETAILS
The algorithms used are given in the paper `A real-space computer-
based symmetry algebra' by U.D.Altermatt and I.D.Brown, Acta Cryst
(1987) A43, 125-130. The program is supplied as Fortran source code
in two files, GETSPEC.FOR (44kB) and GTSPLB.FOR (85kB). A data file,
SPGR.DAT (32KB), containing a concordance of Hall and Hermann-Mauguin
symbols is required at run time. The program is designed so
that the subroutines can be incorporated into other programs.
Further documentation will be found in the source code.
CONTACT
For further information on this program, contact
Dr.I.D.Brown
Brockhouse Institute for Materials Research
McMaster University
Hamilton, Ontario, Canada L8S 4M1
Fax +905-521-2773
Email idbrown@mcmaster.ca
-- Lachlan M. D. CranswickCollaborative Computational Project No 14 (CCP14) for Single Crystal and Powder DiffractionDaresbury Laboratory, Warrington, WA4 4AD U.KTel: +44-1925-603703 Fax: +44-1925-603124 E-mail: l.cranswick@dl.ac.uk Ext: 3703 Room C14NEW CCP14 Web Domain (Under heavy construction): http://www.ccp14.ac.uk