The large positive deviations arise from structures with partial occupancy cif files. Automatic conversion of cif files (which permit fractional occupancy) to input files which do not permit fractional occupancy, sometimes produces erroneous output, where parts of structures are duplicated. While a lot of partial occupancy cif files could be detected and have been removed from the evaluation, some still remained. The identification of partial occupancy files is done by calculating the atom-atom distances with threshold closer than 1 Å with neither atom being a hydrogen atom. However, for some structures, multiple possible atom positions with partial occupancy are located at a distance greater than 1Å. One example is refcode WUXYUL_clean 60 .