Logiciel de génération et représentation de structures cristallines

Abstract

Software has been written in Fortran77 for the space-filling representation of crystal structures. It generates atomic positions starting from the asymmetric unit and taking into account the 230 possible space groups. It then computes realistic shaded images in correct perspective with the hidden part removed. The main differences from existing programs are the ability to represent thermal ellipsoids and good portability to commonly used workstations. Details are given about the organization and operation of the program and some applications.