UT theoretical chemistry code forum

The definitons of Alpha, beta and gamma in the script follow the convention in "pos2con" script. I modified the "cif2pos" script to match the values with the ones read from the cif file. I thought this issue was resolved. I will look into it again.

Thanks,
Phani

The present version of the script does not check for the order of columns printed in the cif file. The script works with cif files generated by "Crystal Maker".

The difference between the file you have "generated by Materials Studio" and the file "generated by Crystal Maker" is the occupancy factor ...

Try "Vesta"