SYMMOL
Entered: Wed Dec 15 2010
Operating systems: MacOS; Unix; VMS; MS Windows
Type: Source
Languages: Fortran
Distribution: Free
Application fields: Topology, symmetry
Bibliography: Pilati, T. & Forni, A. (2000). J. Appl. Cryst. 33, 417.
Description: Symmetrizes a group of atoms whose coordinates, either orthogonal or oblique, are given in input. It prints out information about the given set of atoms and information concerning its symmetry: the symmetrized orthogonal coordinates together the point group (PG), the labels and the equivalent positions. Some quantities showing the goodness-of-fit are also printed: the rms on the coordinates, the molecular rms, the maximum deviation of the coordinates of the atom from the symmetrized ones and the continuous symmetry measure (CSM) for the whole PG and for the single elements of the PG.