Apologies if this is old news to some, but something for the inorganic / intermetallic types : the "Structure Tidy" program is available within Ton Spek's Platon (since Dec 2004). Structure Tidy puts crystal structures into standardized co-ordinates for comparison with other structures (to check if identical or isotypic).
Structure Tidy references: E.Parthe and L.M.Gelato (1984). Acta Cryst., A40, 169-183. L.M.Gelato and E.Parthe (1987). J. Appl. Cryst. 20, 139-143. S-Z.Hu and E.Parthe (2004). Chinese J. Struct. Chem. 23, 1150-1160. (in the Platon Graphical menu - Structure Tidy is accessible at the bottom of the middle set of menu options - and command line option described at : http://www.cryst.chem.uu.nl/platon/pl000415.html Platon - UNIX source code: http://www.cryst.chem.uu.nl/platon/ ftp://xraysoft.chem.uu.nl/pub/update_history_platon ftp://xraysoft.chem.uu.nl/pub/unix/platon.tar.gz MS-Windows version ported by Louis Farrugia: http://www.chem.gla.ac.uk/~louis/software/platon/ (and CCP14 mirrors via http://www.ccp14.ac.uk/tutorial/platon/ ) Platon reads a variety of formats, including Shelx, PDB and CIF files. ----------------- There is a recent paper on the usefulness of Structure Tidy, including examples - such as three publised structure determinations of KNaV2O6 done in 1978, 1996 and 1999. The paper shows that the use of Structure Tidy and MISSYM (incorporated into Platon as ADDSYM) makes it easy to see that these are all the same structure. Sheng-Zu Hu and Erwin Parthe Inorganic crystal structure data to be presented in a form more useful for further studies, Chinese Journal of Structural Chemistry 23 (10): 1150-1160 2004 (This paper is dedicated to Prof K. R. Tasi of Xiamen University on the occasion of his 90th birthday) The paper mentions the ICSD "does not yet cover" intermetallic structures. Intermetallics are convered by either the Pauling File (binary compounds only) and the CrystMet database. Though if some intermetallic looking compounds are officially classed as inorganics, they will most likely be found in the ICSD. ICSD seems to be comprehensive on crystal structures of pure elements. Pauling File : http://www.asminternational.org/ CrystMet : http://www.tothcanada.com/ ICSD : http://www.fiz-informationsdienste.de/en/DB/icsd/ http://icsd.ill.fr/icsd/ -- ----------------------- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: E-mail / courriel: [EMAIL PROTECTED] Home Tel: (613) 584-4226 Mobile/Cell: 613 401 3433 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
