Solving crystal structures in P1:: an automated procedure for finding an allowed origin in the correct space group

Crystal structure solution in P1 may be particularly suitable for complex crystal structures crystallizing in other space groups. However, additional efforts and human intervention are often necessary to locate correctly the structural model so obtained with respect to an allowed origin of the actual space group. An automatic procedure is described which is able to perform such a task, allowing the routine passage to the correct space group and the subsequent structure refinement. Some tests are presented proving the effectiveness of the procedure. (C) 2000 International Union of Crystallography Printed in Great Britain - all rights reserved.