CRYSTALS is a software package for single crystal X-ray structure refinement and analysis.


  • built-in guidance and validation using ‘The GUIDE’.
  • import and data reduction from many sources: SHELX/XPrep/WinGX format .ins/.hkl files, CAD4 .dat files, KappaCCD import.cif.
  • automatic hydrogen atom placement using combined geometric/difference Fourier placement.
  • interactive graphical model of the structure
  • sophisticated refinement with constraints and restraints
  • various reflection weighting schemes
  • graphical analysis of data, results and residuals
  • refinement of twinned data and discovery of unnoticed twin-laws using the ROTAX procedure
  • fourier maps and contour plots. Output to contour, MCE3D, MapView and ASCII formats.
  • Acta Cryst friendly CIFS and publication tables
  • colour thermal ellipsoid plots in Cameron. Output in WMF, postscript, encapsulated postscript, CHIME formats or print directly to a Windows printer.
  • powerful atomic and structural parameter editor