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Algorithms for deriving crystallographic space-group information. II. Treatment of special positions
R W Grosse-Kunstleve1, P D Adams
1Lawrence Berkeley National Laboratory, One Cyclotron Road, Mail Stop 4-230, Berkeley, CA 94720, USA. rwgrosse-kunstleve@lbl.gov
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.