AH! I see now. There is a definitely a bug somewhere that is converting the cell to the primitive first before building the CIF. Both are still correct. The one you get from pymatgen is the better one to use for your DFT calculations though.
AH! I see now. There is a definitely a bug somewhere that is converting the cell to the primitive first before building the CIF. Both are still correct. The one you get from pymatgen is the better one to use for your DFT calculations though.