A program that may be of interest for general crystallographic structure/hkl/cell conversion (including those dealing with magnetic structures) and those requiring Trial structures/starting models is the "Shareware" CRYSCON for Windows software by Eric Dowty (of ATOMS and SHAPE software fame). This is presently a beta version but looks pretty solid so far and will read in a variety of file formats - including ICSD. http://www.tricon.net/comm/shape/#anchor_cryscon UK Mirror: http://www.ccp14.ac.uk/ccp/web-mirrors/shape/comm/shape/#anchor_cryscon -------- For instance, it fits in well with getting structure data from the ICSD web (or ICSD CD-ROM) interfaces - cutting out the results in ICSD format into a text file then importing into Cryscon (File, Import, ICSD Original). http://icsd.ccp14.ac.uk/icsd/ http://rrdjazz.nist.gov/~toby/icsd/ http://www.caos.kun.nl/icsd/ http://sigma.numse.nagoya-u.ac.jp/dif/icsd/ And the master site on Alan Hewat's web area at ILL in France: http://193.49.43.4/dif/icsd/ (Full database is available free for UK academics as part of the CDS National Licence: http://www.dl.ac.uk/CDS/llicsd.html though repeating myself from the Clay Minerals list, the CDS based icsd search software still has the command line edge on doing things such as searching on cell ratios) ------------ Blurb follows: "CRYSCON - general crystallographic conversion utility" "You can convert to a sub-cell or super-cell or simply translate to a different origin or interchange axes; or any combination of these. You can convert to a sub- or super- symmetry group, or even a non-related space group . When converting to a sub-cell or to higher symmetry the positions of presumably coincident or superimposed atoms are averaged, and when converting to a super-cell or lower symmetry the extra symmetry-unique atoms which may be required are generated. In any case the result is a set of symmetry-unique atoms for the target cell and symmetry, suitable for entry into crystallographic software such as Fourier analysis, least-squares refinement or structure drawing. Other features include simulation of powder diffractograms and precession photographs; transformation and reorientation of anisotropic temperature factors and magnetic or other vectors; computation of bond lengths and angles; and transformation of (hkl) index data, such as diffraction data." ============ ============= Lachlan. -- Lachlan M. D. Cranswick Collaborative Computational Project No 14 (CCP14) for Single Crystal and Powder Diffraction Daresbury Laboratory, Warrington, WA4 4AD U.K Tel: +44-1925-603703 Fax: +44-1925-603124 E-mail: [EMAIL PROTECTED] Ext: 3703 Room C14 NEW CCP14 Web Domain (Under heavy construction): http://www.ccp14.ac.uk
