title: Algorithms for deriving crystallographic space-group information. II. Treatment of special positions.
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.
authors.affiliation: Lawrence Berkeley National Laboratory, One Cyclotron Road, Mail Stop 4-230, Berkeley, CA 94720, USA. rwgrosse-kunstleve@lbl.gov
authors.forename: R W
authors.initials: RW
authors.lastname: Grosse-Kunstleve
authors.forename: P D
authors.initials: PD
authors.lastname: Adams
mesh_terms: D000465:Algorithms; D018360:Crystallography, X-Ray / Q000379:methods*; D008962:Models, Theoretical; D008968:Molecular Conformation