Algorithms for deriving crystallographic space-group information. II. Treatment of special positions

Acta Crystallogr A. 2002 Jan;58(Pt 1):60-5. doi: 10.1107/s0108767301016658. Epub 2001 Dec 20.

Abstract

Algorithms for the treatment of special positions in three-dimensional crystallographic space groups are presented. These include an algorithm for the determination of the site-symmetry group given the coordinates of a point, an algorithm for the determination of the exact location of the nearest special position, an algorithm for the assignment of a Wyckoff letter given the site-symmetry group, and an alternative algorithm for the assignment of a Wyckoff letter given the coordinates of a point directly. All algorithms are implemented in ISO C++ and are integrated into the Computational Crystallography Toolbox. The source code is freely available.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.
  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Algorithms
  • Crystallography, X-Ray / methods*
  • Models, Theoretical
  • Molecular Conformation