dlowry
I am attempting to create cif files from HTXRD data collected at XPD, NSLS-II. I have been able to run the refinements using the "i12oa1s" space group and everything makes sense. However when I use the Out_CIF_STR macro to generate my cif file and open it in VESTA it tells me that I am using a custom space group and when I switch to the I2/a option everything goes wonky.
I have attempted to use a different space group for the refinement, "i12oa1" which has the same equivalent position operations as a known structure file. However, when using this space group there are a number of peaks not fitted in the refinement, including the most intense peaks.
I hope there is a straight forward solution, but as of now I am not able to see it. Thanks!