A comprehensive Mathematica package for crystallographic computations, MaXrd, has been developed. It comprises space group representations based on International Tables for Crystallography, volume A together with scattering factors from XOP and cross sections from xraylib. Featured functionalities include calculation of structure factors, linear absorption coefficients and crystallographic transformations. The crystal data used by MaXrd is normally generated from external cif files.
Submitted March 23, 2019 physics crystallography data published