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:
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-hkl?gnum=227
Detailed studies of this absent reflection have even been made ;-) eg:
Acta Cryst. (1989). A45, 577-580 [ doi:10.1107/S0108767389003879 ]
"Double-crystal rocking curve of the forbidden Si 222 reflection"
I. R. Entin and I. A. Smirnova
So reflist would be correct to include it and the silicon atom probably
just needs to move to 1/8,1/8,1/8 to make most of the intensity go away.
Cheers,
Jon
