[sdpd] superspace group: Jana 2000

["Xia Changtai" <Xia-CT...@mosk.tytlabs.co.jp>]

Dear all:

I am trying to learn superspace group with Jana 2000. I often got confused.
Wish you could help me out:
I learned from a paper a superspace group of C2/m(0p0)0s. I found Jana
accept C2/m(0b0) instead of C2/m(0p0)0s. Therefore, i tried C2/m(0b0) with
Jana, I got (0 0 0 1), (0 0 1 1), (0 0 2 1), (0 0 3 1), (0 0 4 1), (-1 1 1
0), (1 1 1 0), (2 0 1 0), (-1 1 2 0), (0 0 5 1), (-1 1 3 0).... which were
not experimentally observed, meanwhile (-1 0 2 1), (1 0 2 1), (-1 0 3 1), (1
0 3 1)... were missed.

After i introduced centering (1/2 1/2 0 1/2) into X2/m(0b0), the above
problem was sloved; however, new reflections, which were not present in
experimental data, were generated, e.g. (1 0 0 1), (-1 0 1 1), (1 0 1 1),
(-1 1 1 0), (1  1 1 0), (-1 0 4 1), (2 0 1 0), (-1 1 2 0), (1 0 4 1), (2 0 2
0), (-1 1 3 0), (0 0 2 2), (1 1 3 0), (-1 0 5 1), (2 0 3 0). Although these
reflections could be eliminated by introducing centerings (1/2 1/2 1/2 0)
and (0 0 1/2 1/2). But by doing so, (0 0 1 0), (0 0 3 0).... ,which were
experimentally observed, were missing

Thank you for your kind help!

Sincerely Yours,
Xia Changtai



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