XRS X-ray Rietveld System
DLS-76 and the supporting program
KRIBER are available at www.kristall.ethz.ch/LFK/software/xrs
Supported operating systems are:
The X-ray Rietveld System (XRS) comprises a collection of programs for
crystal structural analysis with powder diffraction data. It provides
routines at all levels of the analysis - examples are Fourier transforms
and least-squares refinements, and also programs to aid in the
interpretation and publication of the refined results.
For details see xrs82/README and xrs82/manual/README and
 for additional useful reading.
- LINUX (Linux executables in file /pub/xrs-dist/linuxexe were
kindly provided by Bernt Karasch of Ruhr-Universität Bochum,
Germany. To run XRS-82 you also need the script `xrs' and some data files
available in xrs-dist.tar.Z or xrs-dist.zip)
A program to extract integrated intensities from powder diffraction data.
This is done in a way described by A. Le Bail et al.
intensities are extracted from the powder pattern by using a (..) cell-
constrained whole pattern fitting program. The main originality of this
program is that the individual F(obs) are not refined in a least-squares
sense, they are estimated from an iterative procedure based on the very
simple principle which gives the so called `F(obs)' in all Rietveld-type
refinement programs. The idea behind EXTRAC was first introduced
EXTRAC is not a stand-alone program since it was derived from the XRS-82
program CRYLSP. To run EXTRAC you need modules from XRS-82. For details
see extrac/README and extrac/manual/README.
A program for the simulation of crystal structures by geometric refinement.
For downlowding and/or the on-line DLS-76 Manual
KRIBER is an interactive program to
For details see in subdirectory kriber/vms:
- calculate distances and angles,
- generate input files for the program DLS-76 and for the
program LOADAT of the X-Ray Rietveld System XRS-82, and
- calculate coordination sequences and loop configurations.
XRS-82, EXTRAC and DLS-76 represent old-fashioned FORTRAN-style programs.
None of them will ever win a competition for the most user-friendly
program. But all the programs do their job and have been used to refine
several zeolite structures, including ZSM-5 and VPI-5.
You will find example input and output files for XRS-82, EXTRAC and
DLS-76, but - sorry - no tutorial. The information included should be
adequate to work your way through. In addition, feel free to ask
for help on specific problems. We can not guarantee to help, but we
-  R.A. Young (editor) (1993).
The Rietveld Method, Oxford University Press, UK.
-  A. Le Bail, J.L. Fourquet,
U. Bentrup (1992). J. Solid State Chemistry 100,
-  A. Le Bail, H. Duroy,
J.L. Fourquet (1988). Mat. Res. Bull. 23, 447-452.
Ralf Grosse-Kunstleve. firstname.lastname@example.org