“…Rather than use a constrained occupancy refinement approach, additional oxide-ion sites O3 and O4, in 2a and 2b sites at (0,0,0) and (0,0,1/2), respectively, were incorporated into the model, after the NPD-based structural work of Ducke [59]. O3 and O4 had zero occupancy in the new input model, and the occupancies of O1 and O2 were reset to their starting values of 0.97.…”