A new algorithm for space-group determination

被引：120
作者：
Hannemann, A [1 ]
Hundt, R [1 ]
Schön, JC [1 ]
Jansen, M [1 ]
机构：
[1] Univ Bonn, Inst Anorgan Chem, D-53121 Bonn, Germany
来源：
JOURNAL OF APPLIED CRYSTALLOGRAPHY | 1998年 / 31卷
关键词：
D O I：
10.1107/S0021889898008735
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
An important part of the crystallographic description of crystal structures, whether they belong to synthesized compounds or have been generated by computer, is the assignment of the correct space group. Since this task often proves to be highly nontrivial, we have developed an algorithm which determines the space group and the transformation to the standard setting of a given crystal structure, where no restrictions are placed on the original description of the structure.
引用
收藏
页码：922 / 928
页数：7
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