A real-space computer-based symmetry algebra

A computer-based symmetry algebra is described which permits the reconstruction of an infinite bond network from the asymmetric connectivity without an a priori knowledge of atomic coordinates. The algebra requires not only an algorithmic ordering of the Wyckoff groups but the designation of one site in each Wyckoff group as a special-position representative (SPR) site. The algebra is designed to be used for analysing the bonding network of …