At 14:53 05/01/2001, Andy Fitch <[EMAIL PROTECTED]> wrote:
>Nothing to do with site occupancies, fractional occupancy versus actual
>number of atoms, I suppose?
I bet Andy is right and the occupation numbers are being used incorrectly.
If the GSAS file produces the correct drawing of the structure, it's hard
to see how the error can be with the symmetry operations or co-ordinates,
and surely the GSAS code would have had such bugs ironed out by now.
I think that Juan wrote the symmetry code for FullProf, which gives the
same result as DBWS ?
Anyway, we are not going to solve it unless some-one can actually look at
the files, so what more can be said :-) But then it has been a quiet week :-)
Dr Alan W. Hewat, Diffraction Group Leader,
Institut Laue-Langevin Grenoble FRANCE <[EMAIL PROTECTED]> tel (33) 4.76.20.72.13
http://www.ill.fr/dif/AlanHewat.htm fax (33)4.76.20.76.48
ftp://ftp.ill.fr/pub/dif
