Again on the topic of .str files, I've noticed with a recent birnessite (C2/m) phase that it fits well when I was doing phase ID and is reasonable given my sample origin (which is why I selected it) but the 2theta initial conditions when trying to QPA with it via JEdit/Topas are significantly off. When I comment out the be value given from the .str file (PDF 01-087-1497) the fit is much better on the 2theta. Obviously, it makes sense to use the values with given (or reasonable) limits as per the .str file unless there's good reason not to when informed about something physically for the sample (e.g. if there's been heat treatment which might lead to a different polymorphs such as with quartz) but this has such a significant impact that I'm wondering if there's any technical reason that might justify me omitting the be value.
Maybe it's just not within the specified limits? But if that's the case, why did it look fine during Phase ID but not on TOPAS?
From the .str (which omitting with a ` gives a significantly better fit)
be be_bir 5773.12 min =5484; max =6062;