Methods, Problems and Solutions
Available Software for Unit Cell Refinement of Powder Diffraction Data
The CCP14 Homepage is at http://www.ccp14.ac.uk
Known Freely Available Software:
Please note that in theory any Rietveld Refinement program can do unit-cell
refinement of sorts. The following refers to software that is focussed on
unit-cell refinement from inputted peak positions.
Some Random Refernces
- Melvin H. Mueller, LeRoy Heaton and K.T. Miller, "Determination of lattice parameters
with the aid of a computer", Acta Cryst. (1960), 13, pp828-
- William Parrish, "Results of the I.U.Cr. precision lattice-parameter project.
Acta Cryst. (1960), 13, pp 838-
- D. Schwarzenbach, S.C. Abrahams, H.D. Flack,
E. Prince, and A.J.C. Wilson, "statistical descriptors in crystallography .2.
report of a working group on expression of uncertainty in measurement",
Acta Crystallographica Section A, 1995, Vol.51, No.Pt4, pp.565- 569
- D. Schwarzenbach, S.C. Abrahams, H.D. Flack, W. Gonschorek, K. Huml, R.E. Marsh,
E. Prince, B.E. Robertson, J.S. Rollett and A.J.C. Wilson, "Statistical descriptors
in crystallography report of the international union of crystallography subcommittee on
statistical descriptors", Acta Crystallographica Section A, 1989, Vol.45, No.Pt1, pp.63-75
- D. Schwarzenbach, S.C. Abrahams, H.D. Flack, W. Gonschorek, T. Hahn, R.E. Marsh,
E. Prince, B.E. Robertson, J.S. Rollett and A.J.C. Wilson, "Statistical descriptors in
crystallography - report of the international-union-of-crystallography subcommittee on
statistical descriptors", Zeitschrift fur Kristallographie, 1988, Vol.182, No.1-4, p.241
- Celref for Windows GUI Based, can handle multiple phase and spacegroup information graphically.
- Jean Laugier and Bernard Bochu (email@example.com)
- ASCII Input file suitable for batch analysis
- " Graphical Powder Diffraction UNITCELL refinement software
that can import a variety of raw data formats (CPI, RIET7,
Siemens/Bruker, Philips). While Celref does have a peak find
facility, it is best to use the ability to import output from
various peak profiling programs such as Bruker software, XFIT
and Winfit. Two features not normally found in UNITCELL refinement
software is the ability to generate lines from a given Cell and
SPACEGROUP, plus the ability to AUTOMATICALLY ASSIGN PEAKS to HKLs.
All this done at the click of a button and can make it very useful
for multiphase systems.
A multiphase example tutorial using Celref Unit Cell refinement is at:
Zero offset (as either a constant shift or sample excentricy) can be
refined as well as wavelength.
The ability to output files for spacegroups at the click of a button
also allows the possibility of using Celref to assign spacegroups to
powder data you have indexed."
- [Deposited at UK CCP14 Web Mirror]
- Tutorial on its use:
[LMGP Celref Tutorial at CCP14 Site]
- Eracel for Windows (and fortran source code)
- LAPOD Fortran code and DOS Executable
- LAPODS - J. Ian Langford and Cheng Dong
- Refcel for Windows, VMS and UNIX
- UNITCELL for Mac, Windows and DOS
- Wincell for Windows
- Fazil Rajabalee and D. Mikailitchenko (firstname.lastname@example.org)
- Windows based Unit cell refinement software. Subprograms are: Win_Correl, WinCrysdr, Win_Afmail, Win_celref.
Interlayer spacing included in the Win_Correl subprogram.
- Original via
- [UK CCP14 Mirror]
- XLAT for DOS, Windows and Web version.
- Bernhard Rupp (email@example.com)
- DOS and Windows binary has ASCII Input file suitable for batch analysis
- DOS and Windows binary can only do from cubic to hexagonal (not monoclinic or triclinic)
- Comes with xutil program for easy setup of input file (and other utility functions)
- Can do non-linear offset correction using peaks from an appropriate internal standard such as NBS Silicon.
- Home FTP Site at
- [UK CCP14 Mirror]
- [Australian CCP14 Mirror]