[magCIF] MagCIF in Jana2006

Dear all,

Today I have finished a new version of Jana2006 which should read MagCIF files from MAGNDATA and ISODISTORT. Moreover the new definition helped me to considerably simplify the procedure for calling VESTA program from Jana2006. Now it uses directly MagCIF files for commensurate and also incommensurate cases.

Generally the new version of Jana is accepting both definitions using as the category separator ‘.’ or ‘_’. The output from Jana uses the definition as made by Branton.      

I have several notes concerning the tag:

_atom_site_symmetry_multiplicity

As this tag was used in different programs in different way two new tags have been defined:

_atom_site_site_symmetry_multiplicity

_atom_site_site_symmetry_order

For more details see:

http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_symmetry_multiplicity.html

I think we should use the new definition.  

Another problem connected with multiplicities of different atoms is that we should decide what to use in cases when non-standard setting is used. Each additional non-standard centering vector multiplies the number of equivalent atomic positions by two except of for the pure time inversion (0,0,0,-1) and the time inversion combined with 1/2 shift in x4 (0,0,0,1/2,-1) for modulated structure. This is the reason why Jana2006 is sometimes complaining about multiplicities when some MagCIF files are imported.

With best regards,

Vaclav