Additions, Corrections Welcome
NOTE: It is a good idea to independently cross validate spacegroup and structure transformation and look for any inconsistancies.
NOTE 2: Some of these programs may require dummy atoms to be inserted if you are just transforming a cell or HKL data. It is possible of course to recalculate HKLs with the new cell with a variety of software.
|Cryscon for Windows (shareware)
Powder Cell for Windows (Freeware, present version, 2.1 Beta)
WinGX Single crystal suite has a transformation option.
Date: 30 Nov 99 14:03:17 MET From: Andrew Wills [firstname.lastname@example.org] To: RIETVELD_L Distribution List [email@example.com] Subject: Re: [Non standard space group settings.] Hi all, Just to continue the old thread of transposing cells- the conversion of atom positions and symmetry elements is well explained in the section of the International Tables by Arnold. Given the P and Q augmented matrices, is there a simple matrix equation for converting the lattice parameters (including angles)? I know that I could convert them via a cartesian referece, but I thought that there might be something more elegant. -Andrew