The next file I have to make is from a Topas analysis as well. I'm not sure any other program could handle the constraints I constructed for that one (how's that for being controvertial?!).
It might be very useful for any future reader of your cif file if you can paste the topas inp file in at least. It could either go as a comment or perhaps in [core cif]_refine_special_details(?). As impressive as Topas is, I didn't realise it is Turing complete. Gone are the days when most computer "inp"ut files were written in fortran ;-)
One might hope that the (volunteer?) cif editors will be very happy to hear from you if you can suggest ways to improve the dictionary?
Jon
