*Date: Wed, 17 Jun 2009 11:16:49 -0700 (PDT) *>*From: ifeffit-bounces at millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit (on behalf of joshua jason kas http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit>) *>*Subject: [Ifeffit] Primitive unit cell from .cif file *>*To: ifeffit at millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit *>* *>*Hi everyone, *>*I was wondering if there is a simple (free) utility for producing a *>*primitive cell (not conventional) from an asymmetric cell and space group. *>*Basically, I want to be able to easily go from a crystallographic *>*information file to a primitive unit cell. I know that there are ways to *>*do this within applications like material studio, but these are expensive. *>*Any help would be appreciated. *>*Thanks, *>*Josh Kas *>*_______________________________________________ *>*Ifeffit mailing list *>*Ifeffit at millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit *>*http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

Josh, you can also try with Mercury, has a free version at: http://www.ccdc.cam.ac.uk/products/mercury/ Hope it helps, euG 8<- - - - - - 8<- - - - - - 8<- - - - - - 8<- - - - - - Hi Josh, You may try Diamond Demo version which is free. http://www.crystalimpact.com/diamond/download.htm Good luck, Mengqiang Zhu ----------------------- Mengqiang Zhu Ph.D Candidate Environmental Soil Chemistry Department of Plant and Soil Sciences University of Delaware 152 Townsend Hall Newark, DE 19716 http://ag.udel.edu/soilchem/zhu.html ---- Original message ---- *