CRYSCON20

CRYSCON is a general crystallographic conversion utility.
You can convert to a sub-cell or super-cell or simply translate to a different origin or interchange axes; or any combination of these. You can convert to a sub- or super- symmetry group, or even a non-related space group. When converting to a sub-cell or to higher symmetry the positions of presumably coincident or superimposed atoms are averaged, and when converting to a super-cell or lower symmetry the extra symmetry-unique atoms which may be required are generated. In any case the result is a set of symmetry-unique atoms for the target cell and symmetry, suitable for entry into crystallographic software such as Fourier analysis, least-squares refinement or structure drawing.
Other features include computation of bond lengths and angles; simulation of powder diffractograms and precession photographs; transformation and reorientation of anisotropic temperature factors and magnetic or other vectors; and transformation of (hkl) index data, such as diffraction data.