Choice of space group origin will affect the computation of
intensities but not which reflections are included in the pattern,
so that is not the problem. The fact that the 222 reflection shows
up in reflist makes it seem likely to me that you do not have the
space group input correctly.
Hi Brian,
Thought the (222) reflection was missing in silicon due to the site
symmetry only? Does not look like a space group absence at:
Yes indeed, quick answer, but wrong. The 222 reflection is zero in
intensity, but not is not absent due to space group symmetry. The
problem was indeed one of origin choice, not symmetry input. And I
even missed a chance to flog the "Convert Origin 1 -> 2" button
hidden in EXPGUI.
Brian
