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Figure 7
Investigating the available 3D daughter groups for P212121(0β0) in Jana2006. (a) There are two P212121 3D daughter space groups: one with T0 = 0 + n/7 and the other with T0 = 1/14 + n/7. T0 determines the initial state that shows up first in the supercell. (b) There are seven options for selecting T0 for a 7× supercell for each space-group setting. (c) Only the highlighted settings in (b) for T0 result in no origin shift. The setting T0 = 0 is the correct setting and is that used to calculate the ideal structure factors. The setting T0 = 1/2 is equivalent to the refined result.

Journal logoSTRUCTURAL
BIOLOGY
ISSN: 2059-7983
Volume 75| Part 9| September 2019| Pages 852-860
https://doi.org/10.1107/S2059798319011082
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