A new algorithm for space-group determination

Authors
Hannemann, A Hundt, R Schon, JC Jansen, M
Citation
A. Hannemann et al., A new algorithm for space-group determination, J APPL CRYS, 31, 1998, pp. 922-928
Citations number
12
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF APPLIED CRYSTALLOGRAPHY
ISSN journal
00218898 → ACNP
Volume
31
Year of publication
1998
Part
6
Pages
922 - 928
Database
ISI
SICI code
0021-8898(199812)31:<922:ANAFSD>2.0.ZU;2-D
Abstract
An important part of the crystallographic description of crystal structures , whether they belong to synthesized compounds or have been generated by co mputer, is the assignment of the correct space group. Since this task often proves to be highly nontrivial, we have developed an algorithm which deter mines the space group and the transformation to the standard setting of a g iven crystal structure, where no restrictions are placed on the original de scription of the structure.