Let's say I have an XRD pattern for BiFeO3 doped with 5 at-% Ti occupying the B-site (nominally BiFe0.95Ti0.05O3). I start with a BiFeO3 CIF file and add the Ti on the Fe site (same position with a frac of 0.05). Should I refine the positions of the atoms later on?
Are there any other things to keep in mind when adding dopants like this?