Acta Crystallographica Section A

Foundations of Crystallography

Volume 57, Part 1 (January 2001)

research papers

Acta Cryst. (2001). A57, 47-54 [ doi:10.1107/S0108767300012174 ]

A probabilistic approach to space-group determination from powder diffraction data

A. J. Markvardsen, W. I. F. David, J. C. Johnson and K. Shankland

Abstract: An algorithm for the determination of the space-group symmetry of a crystal from powder diffraction data, based upon probability theory, is described. Specifically, the relative probabilities of different extinction symbols are assessed within a particular crystal system. In general, only a small number of extinction symbols are relatively highly probable and a single extinction symbol is often significantly more probable than any other. Several examples are presented to illustrate this approach.

Keywords: powder diffraction.