Available Rietveld Software and
Related Resources Workshop Notes
(AXAA Schools and Conference - Melbourne Australia - Feb 1999)
(CSIRO/AXAA WA Branch Combined Rietveld Workshop - Mar 1999)
AXAA (Australian X-ray Analytical Association) Webpage
http://www.latrobe.edu.au/www/axaa/
XAA WA Branch Web Page - http://www.wt.com.au/~cockburn/axaa/
(Last Update 6th April 1999)
Lachlan M. D. Cranswick]
CCP14 for Single Crystal and Powder Diffraction
CLRC, Daresbury Laboratory X-ray Synchrotron
Daresbury, Warrington, Cheshire, WA4 4AD, UK
E-mail: L.Cranswick@dl.ac.uk
Web: http://www.ccp14.ac.uk
These notes are no substitute for evaluating the following software packages for yourself and serve only as a guide. It should be assumed these notes are immediately out of date and the live web resources check for updates and new software.
List (possibly flawed) of available Rietveld software.
Possible bias towards programs that can:
give nice easy to achieve screen dumps
have Graphical User Interfaces and are
Fundamental Parameters (FP) based programs.
Should match the Rietveld programs that will solve your problem.
It does not hurt to use more than one Rietveld program to help cross validate results and make any software bugs more noticeable.
Possible hints on using non-Rietveld programs to assist in Rietveld refinement.
Commercial Based Programs
Distributed by Vendors with Hardware
General Commercial Rietveld Software
Software Available freely from academic sources (possibly under some conditions).
Non-Rietveld software that can be useful:
Peak profiling
Unit Cell Refinement
Space Group Databases on the Web
At present most Rietveld packages assume you know what you are doing and know much of the crystallographic fundamentals. It is unhealthy to treat them as black boxes as inaccurate (but possible nice looking) results can occur.
Unless stated, all Rietveld programs can perform Quantitative Analysis to lesser or greater degrees.
Most publicly available Rietveld programs not only assume a good working knowledge of crystallography, but also good literacy in computing, editing of text files involving fixed format "punch card" like control files, and in-depth usage of the operating system you are using.
Commercial Rietveld packages usually add a friendly interface over a Rietveld "kernel" of some description.
Of Historical/Background Interest
Hugo Rietveld
Hugo Rietveld's Original ALGOL Code at:
"Original Hugo M. Rietveld Report - RCN-104 - Reactor Centrum Nederland - April 1969"
http://www.ccp14.ac.uk/ccp/web-mirrors/hugorietveld/riet-report/
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/hugorietveld/riet-report/index.html
Hugo Rietveld's WebPage at:
http://home.wxs.nl/~rietv025/
http://www.ccp14.ac.uk/ccp/web-mirrors/hugorietveld/~rietv025/
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/hugorietveld/~rietv025/index.html
This includes links to the two seminal Rietveld Papers authored by Hugo Rietveld.
On-line Newsletters
International Union of Crystallography, Commission on Powder Diffraction:
http://www.iucr.org/iucr-top/comm/cpd/Newsletters/
http://www.se.iucr.org/iucr-top/comm/cpd/Newsletters/
http://www.us.iucr.org/iucr-top/comm/cpd/Newsletters/
http://www.za.iucr.org/iucr-top/comm/cpd/Newsletters/
http://www.fr.iucr.org/iucr-top/comm/cpd/Newsletters/
http://www.ch.iucr.org/iucr-top/comm/cpd/Newsletters/
http://www.il.iucr.org/iucr-top/comm/cpd/Newsletters/
Much of the software discussed here had articles about it in Newsletter Number 20 - Special Software edition.
Rietveld Mailing List
Often a good source of opinions and Information.
http://www.unige.ch/crystal/stxnews/riet/welcome.htm
Some Commercial/Vendor Rietvelds
For A List of Vendors Refer: IUCr - Crystallography World Wide
http://www.iucr.org/cww-top/sup.index.html
http://www.us.iucr.org/cww-top/sup.index.html
http://www.za.iucr.org/cww-top/sup.index.html
http://www.fr.iucr.org/cww-top/sup.index.html
http://www.ch.iucr.org/cww-top/sup.index.html
http://www.se.iucr.org/cww-top/sup.index.html
http://www.fr.iucr.org/cww-top/sup.index.html
BGMN (Fundamental Parameters)- via Siefert
http://www.bgmn.de http://www.roentgenseifert.com
Cerius2 - Includes Rietveld
http://www.msi.com/solutions/index.html
http://www.msi.com/solutions/products/cerius2/modules/rietveld.html
CSD (Crystal Structure Determination Package) - Stoe
http://imr.chem.binghamton.edu/zavalij/CSD.html
http://www.stoe.com/
Quasar - Philips
http://www.analytical.philips.com/
RIQAS - MDI (Materials Data, Inc.)
http://www.materialsdata.com/
Siroquant - Sietronics
http://www.sietronics.com.au/siroqnt/siroqnt.htm
TOPAS (Fundamental Parameters) - Bruker (Siemens of Old)
http://www.bruker-axs.com
Is Anything Radical Happening with Rietveld?
Yes!
Fundamental Parameters (FP) Rietvelds
Directly convolute the diffractometer constants such as tube type, slit settings, goniometer radius, etc.
High Stability Algorithms
Claimed that no refinement strategy is required
Reduced Number of refinable parameters for fitting the profile.
Gets around the instability of empirical peak profiling (example of old: 3 width, 3 shape, 1-2 asymmetry parameters)
Profile/Geometry Parameters have an obvious physical meaning and can be validated by other techniques (i.e., measuring the physical constants of the diffractometer).
If something is not fitting, or if parameters are refining to a silly values, this implies that there is something you do not know - either with the sample or the diffractometer (i.e., the diffractometer is out of alignment).
With empirical fitting, very interesting effects or problems can be hidden away or fudged over. Some people get quite upset about FP for the above as they would prefer problems (mis-aligned diffractometer) is glossed over.Fundamental Parameters fitting can be used to help align or validate the alignment of a diffractometer directly compared to the old style "mystical" width and shape parameters.
Difference plot can be used with decent reliablility in identifying and "search-matching" on "missing" phases. (must be very careful with trying this with empirical Rietveld software)
BGMN
Joerg Bergmann
http://www.bgmn.de
http://www.ccp14.ac.uk/ccp/web-mirrors/bgmn/
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/bgmn/index.html
Sold Via Siefert:
Large range of functionality
Structure refinement of organics and polymers.
Macro Language
High Stability - "no refinement strategy" based program.
Quantitative Analysis:
Rocks, Metashales, Marbles, weathered granites , Zechstein wall rocks, weathered copper shale, calcareous conretions, silica-rich rocks, sands and sandstones, waste materials, leached uranium ores, dumps from lignite mining, flyash from lignite power stations, hydrated flyashes, some slags, building materials, mortarsm destroying salts, portland cements and high alumina cements, special products, silicon nitrides and silicon mixtures, alumina ceramics and precursors, zirconium oxide ceramics, special sand mixtures, calcium phosphates
Example Image - 10 Phase Copper Shale
BGMN is controlled by an ASCII input file on the publically available version and a GUI (Graphical User Interface) on the commercial Siefert version.
Koalariet
(includes XFIT Peak Fitting)
Alan Coelho and Bob Cheary
http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm
Koalariet is controlled by an ACSII Input file (file in file out)
*/
' --------------------------------------
' The std.inp file contains standard macros
include "\koalarie\std.inp"
' --------------------------------------
' global_do_errors
global_r_wp 5.502
global_r_exp 2.757
global_iters 20
' --------------------------------------
xdd c:\koalarie\examples\y2o3.xdd c:\koalarie\examples\y2o3.cal
xdd_r_wp 5.502
CUKA5
LP_FACTOR(!lpfactor, 17)
xdd_diffractometer_radius 173
xdd_length_of_tube_filament 12
xdd_sample_length 15
xdd_receiving_slit_length 12
xdd_receiving_slit_width @ 0.1991
xdd_primary_soller_angle 5
xdd_secondary_soller_angle @ 4.492
xdd_divergence_fixed_angle 1
xdd_bkg @ 19.2803 99.1161 -21.6995 9.7390
ONE_ON_X(one_on_x, 7046.40139) ' a background function
ZERO_ERROR(ze1, 0.01752)
STR(I_a_-3) ' Y2O3
CUBIC(lp 10.60392)
site Y x -0.03234 y 0 z 0.25 occ Y+3 1 beq 0.4079 num_posns 24
site Y x 0.25 y 0.25 z 0.25 occ Y+3 1 beq 0.4724 num_posns 8
site O x 0.39101 y 0.15193 z 0.38107 occ O-2 1 beq 0.8148 num_posns 48
scale @ 0.0001555685
CS(cs1, 3142.33512)
MS(ms2, 0.00010)
The freely available Koalariet is no longer being developed and the sequel to this is the TOPAS software from Bruker (Siemens of old)
TOPAS
Bruker AXS
http://www.bruker-axs.com
TOPAS (Fundamental Parameters - sequel to Koalariet/XFIT) - being developed by Bruker (Siemens of Old)
Have only heard about much of the functionality - and seen an early development version.
GUI and ASCII control file based depending on user preference
Large Variety of Functionality
Rigid Bodies
Le Bail Extraction
Mathematical Macro Language with user defined functions
High Stability - "no refinement strategy" based program.
Structure Solution using Simulated Annealing with Energy Minimisation.
Rietveld Software Publically Available Over the Internet
(FP Rietvelds are described above)
Nearly all of the following software has and is being developed for research purposes - primarily structure refinement.
Thus functionality can change or be modified quite frequently.
The Software might (most likely will) have bugs so it does not hurt to use at least two different programs to help cross-validate .
Much of the functionality is not listed as was suffering information overload and changing functionality can make much of this information out of date very quicly.
If using one of the following packages, it is best to revisit the site at least once a week and see if any updates have been deposited.
LHPM/Rietica for Win95
Brett Hunter
ftp://ftp.ansto.gov.au/pub/physics/neutron/rietveld/Rietica_LHPM95/
http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/ansto/pub/physics/neutron/rietveld/Rietica_LHPM95/
GUI (Graphical user Interface) or DBWS style ASCII file
Low activation energy to start using but must still know crystallographic principles.
Empirical Peak Fitting (U V W, Shape L1 L2 L3)
Can use a variety of XRD data formats
Can import common structure file formats
Has its own structure database
Macro language (Rietbasic)
Heavily Under Development
Le Bail Fitting
(http://www.ccp14.ac.uk/solution/lebail/index.html)
Fourier Maps for Structures
Bond angles-bond lengths with I.D. Brown et. al. bond valence calcs.
GSAS for DOS and Unix
Bob von Dreele
ftp://mist.lansce.lanl.gov
http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/gsas/
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/gsas/
Menu Based
Tcl/Tk based GUI Being developed by Brian Toby of NIST:
GUI-GSAS - plotting of plots
EXP GUI - new GUI replacement of expedit
http://rrdjazz.nist.gov/~toby/
http://www.ccp14.ac.uk/ccp/web-mirrors/briantoby/~toby/index.html
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/briantoby/~toby/index.html
Large Variety of functionality
Single Crystal Refinement
Fourier Maps
Developing Stress/Pole figure analysis
Bond angle-bond lengths, restraints/constraints/rigid bodies
Le Bail fitting but not with recycling of intensities
New Structure refinement of small proteins from Powder Data
Can use Variable Count Time data (Hill and Madsen) using convert program by Mark Bowden of CRI.
Large Variety of Software that is GSAS Aware:
http://www.ccp14.ac.uk/mirror/
http://www.unige.ch/crystal/stxnews/riet/faq/progs/r-riet.htm#gsas
Fullprof for DOS/Windows and Unix
Juan Rodriguez-Carvajal
ftp://charybde.saclay.cea.fr/pub/divers/fullprof.98/
http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/fullprof/pub/divers/fullprof.98/
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/fullprof/pub/divers/fullprof.98/
DBWS style ASCII control file
Large Variety of Functionality
Fullprof for Win95 includes the Winplotr software by T. Roisnel
Plotting of Data and Rietveld Plots
Peak Profiling,
Manual Defining of Background,
GUI link to Dicvol for Windows indexing
EXP GUI - new GUI replacement of expedit
http://www-llb.cea.fr/winplotr/winplotr.htm
http://www.ccp14.ac.uk/ccp/web-mirrors/plotr/winplotr/winplotr.htm
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/fullprof/pub/divers/plotr/
Single Crystal Refinement
Incommensurate Structure Refinement
Size-Strain peak profiling
Monte Carlo
Bond angle-bond lengths, restraints/constraints/rigid bodies
Le Bail fitting with recycling of intensities
Can use Variable Count Time data (Hill and Madsen)
RIETQUAN for Windows
Luca Lutterotti
http://www.ing.unitn.it/~luttero/
http://www.ccp14.ac.uk/ccp/web-mirrors/lutterotti/~luttero/
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/lutterotti/~luttero/index.html
GUI (Graphical User Interface)
Mainly concentrating on quantitative analysis/size-strain-stress
Being replace by the Java based Maud software
MAUD for Java
Luca Lutterotti
http://www.ing.unitn.it/~luttero/
http://www.ccp14.ac.uk/ccp/web-mirrors/lutterotti/~luttero/
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/lutterotti/~luttero/index.html
GUI (Graphical User Interface)
Structure Refinement, Quantitative Analysis, Size-Strain, Pole Figure Analysis (using spectra - direct pole figures)
Works on whatever system runs Java (Windows, Mac, UNIX)
Powder Cell for Windows
Werner Kraus and Gert Nolze
http://www.bam-berlin.de/a_v/v_1/powder/e_cell.html
http://www.ccp14.ac.uk/ccp/web-mirrors/powdcell/a_v/v_1/powder/e_cell.html
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/powdcell/a_v/v_1/powder/e_cell.html
Used for Structure Viewing and Pattern Calculation.
But can use Structure information for Quant Analysis.
(Profile and Unit-Cell, no structure refinement)
GUI (Graphical User Interface)
ARITVE
Armel Le Bail
http://fluo.univ-lemans.fr:8001/aritve.html
http://www.cristal.org/aritve.html
http://www.ccp14.ac.uk/ccp/web-mirrors/armel/aritve.html
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/armel/aritve.html
ASCII Control File
Structure Refinement of Glasses
DEBVIN
Sergio Bruckner
ftp://ftp.cc.uniud.it/DEBVIN/
http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/debvin/DEBVIN/
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/debvin/DEBVIN/
Powder-Profile Refinement Using Generalized Coordinates and Geometrical Restraints
Run on DOS
ASCII Control File
Refinement of Polymers
XRS-82
Christian Baerlocher
http://kristall.erdw.ethz.ch/software/soft.html
http://www.ccp14.ac.uk/ccp/web-mirrors/ethz/software/soft.html
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/ethz/software/soft.html
ASCII Control File(s)
Well known for refinement of zeolites
PREMOS91/REMOS
Akiji Yamamoto
http://www.nirim.go.jp/~yamamoto/
http://www.ccp14.ac.uk/ccp/web-mirrors/remos/~yamamoto/
Refinement of incommensurate structures
RIETAN
Fujio Izumi
http://www.nirim.go.jp/~izumi/
http://www.ccp14.ac.uk/ccp/web-mirrors/rietan/~izumi/
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/rietan/~izumi/index.html
Structure Refinement
Interpreted ASCII file
Wide Range of Functionality
New beta version of Rietan has MEED Maximum Entropy Software
Profil
Jeremy Cocksroft
ftp://img.cryst.bbk.ac.uk/pdpl/
http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/profil/PDPL/
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/profil/PDPL/
The Profile/PDPL suite also includes a variety of other software
Dragon - calculation of HKLs
Refcel - unit cell refinment
ASCII Control File
SIMREF
Harold Ritter
http://www.uni-tuebingen.de/uni/pki/simref/simref.html
http://www.ccp14.ac.uk/ccp/web-mirrors/pki/uni/pki/index.html
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/pki/uni/pki/index.html
Simultaneous Rietveld Refinement with Multible Powder Datasets
High temperature experiment
Incommensurate structure refinement
Site also has Maximum-Entropy Program MEED
Simpro Software - Pawley Extraction (rival of Le Bail Extraction)
http://www.ccp14.ac.uk/solution/pawley/index.html
EXPO
Sirware Group
http://www.ba.cnr.it/IRMEC/SirWare_main.html
http://www.ccp14.ac.uk/ccp/web-mirrors/sirware/IRMEC/SirWare_main.html
EXPO has a Rietveld Package
The Sirware Group are soon to release and Quantitative Analysis Rietveld Package
Menu and GUI Driven
Initial files normally setup by editing an ASCII control file.
SR5/RIET7
Rod Hill, Ian Madsen
ftp://ftp.minerals.csiro.au/pub/xtallography/
http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/csirominerals-anon-ftp/pub/xtallography/
Runs Under DOS/PC
DBWS style ASCII control file
Variable Count Time
DMPLOT Rietveld Plot Viewer can read the plot files:
ftp://iris.unipress.waw.pl/pub/dmplot/
http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/dmplot/pub/dmplot/
Has a Windows interface titled CSRIET.
Is presently in-house but may be released in the future
Fourier Maps
Convenient Rietveld Plots
Automatic Backup of old input files.
XND
Jean-Francois Berar
http://www-cristallo.polycnrs-gre.fr/xnd/xnd.html
ftp://labs.polycnrs-gre.fr/pub/xnd/
http://www.ccp14.ac.uk/ccp/web-mirrors/xnd/public/xnd/xnd.html
http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/xnd/pub/xnd/
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/xnd/public/xnd/xnd.html
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/xnd/pub/xnd/
Written from scratch in C
Simultaneous Rietveld Refinement with Multible Powder Datasets
High temperature experiment
Incommensurate structure refinement
Can handle "parasitic emission lines" such as CukB, Tungsten
"Rigid body constraints and restraints on bond lengths"
DBWS (9807 - release 21.09.98)
(Not in hardcopy of the notes)
Contact: Ray Young
School of Physics
Georgia Institute of Technology
Atlanta, GA 30332-0430, USA
E-mail: r.young@physics.gatech.edu
Many other Rietveld are based on earlier versions of DBWS
Fullprof, LHPM, SR5/Riet7 and a variety of others
Calculation of background contributions from Compton scattering and disorder-diffuse scattering
Rietveld plots can include the calculated profiles of each structure component.
DMPLOT Rietveld Plot Viewer can read the plot files:
ftp://iris.unipress.waw.pl/pub/dmplot/
http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/dmplot/pub/dmplot/
Includes a DB2dI program for converting a Rietveld output into an appropriate D/I format suitable for submission to the ICDD.
Some Supporting Software AXES
Can create various Rietveld input files, peak profiling, search-match
ftp://ftp.physic.ut.ee/pub/pc/axes/
http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/axes/pub/pc/axes/
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/axes/pub/pc/axes/
Powder for Windows
Powder Data Analysis, Background Subtraction, Peak Find, Indexing, Data Interconversion
http://www.hongo.ecc.u-tokyo.ac.jp:10080/~tdragoe/soft.html
http://www.ccp14.ac.uk/ccp/web-mirrors/ndragoe/~tdragoe/soft.html
CRI Convert for DOS (new Windows version in Progress)
Powder XRD Data Interconversion
http://www.ceramics.irl.cri.nz/Convert.htm
CRYS2RUN for DOS/PC
Indexing suite - ito, treor, dicvol, and Robin Shirley Utilities/Wrapper
http://www.ccp14.ac.uk/tutorial/crys/index.html
DMPLOT for DOS
Rietveld Plot Viewer
ftp://iris.unipress.waw.pl/pub/dmplot/
http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/dmplot/pub/dmplot/
Dragon/Refcel (part of Profil/PDPL suite)
HKL Calcuation/Unit Cell Refinement
ftp://img.cryst.bbk.ac.uk/pdpl/
http//www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/profil/PDPL/
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/profil/PDPL/
EFLECH/INDEX
BGMN style Fundamental Parameters Style Peak Find/Profiling and Indexing
http://www.bgmn.de
http://www.ccp14.ac.uk/ccp/web-mirrors/bgmn/index.html
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/bgmn/index.html
HKLGEN for Win95, ERACEL for Win95
HKL Calcuation/Unit Cell Refinement
http://fluo.univ-lemans.fr:8001/new.html
http://www.cristal.org/new.html
http://www.ccp14.ac.uk/ccp/web-mirrors/armel/new.html
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/armel/new.html
POWDER CELL for Windows
Structure Manipluation and Powder Pattern Calculation
http://www.bam-berlin.de/a_v/v_1/powder/g_cell.html
http://www.ccp14.ac.uk/ccp/web-mirrors/powdcell/a_v/v_1/powder/e_cell.html
PowderX for Windows
Powder Data Inspection, Background Subtraction, Peak Find, Indexing
Contact Cheng Dong at E-mail: chengdon@aphy.iphy.ac.cn
http://www.ccp14.ac.uk/tutorial/powderx/index.html
RSD-PLOT for DOS
Rietveld Plot Viewer
http://www.nirim.go.jp/~weber/
http://www.ccp14.ac.uk/ccp/web-mirrors/weber/~weber/index.html
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/weber/~weber/index.html
UNIT CELL for Windows and Mac
Unit Cell Refinement
http://www.esc.cam.ac.uk/astaff/holland/
http://www.ccp14.ac.uk/ccp/web-mirrors/crush/astaff/holland/
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/crush/astaff/holland/index.html
WinFit
Peak Profiling and Data Conversion
http://www.geol.uni-erlangen.de/html/software/soft.html
http://www.ccp14.ac.uk/ccp/web-mirrors/krumm/html/software/soft.html
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/krumm/html/software/soft.html
WinGX
Single Crystal Suite and Structure Viewing (Ortep, Struplo, Cameron)
http://www.chem.gla.ac.uk/~louis/software/
http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/software/
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/farrugia/~louis/software/index.html
XFIT (other half of Koalariet)
Peak Profiling/Fundamental Parameters Peak Profiling
http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm
(includes tutorials)
XLAT
Unit Cell Refinement
http://www-structure.llnl.gov/
http://www.ccp14.ac.uk/ccp/web-mirrors/llnlrupp/
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/llnlrupp/index.html
XRDA
Peak Find/Peak profiling - includes Energy Dispersive Data
http://www.physics.uottawa.ca/~lpsd/xrda/xrda.htm
http://www.ccp14.ac.uk/ccp/web-mirrors/xrda/~lpsd/xrda/xrda.htm