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Step 2. Refinement will get an Rw~ 25% which is terrible. If you try refining atom positions & thermal parameters you could possibly lower it to ~15% (still terrible) and the resulting structure would not be very -satisfactory. However, we have suspected from the equivalence of  and -m1 -Laue data symmetries that there is twinning so don’t bother trying to make it +satisfactory. However, we have suspected from the equivalence of -3 +and -3m1 Laue data symmetries that there is twinning so don’t bother trying to make it better by refining the structure. To determine the possible twin law we refer to Table 1.3.4.2 of the International Tables for Crystallography Vol C. and see -that indeed Laue m1 -as P3221 can be simulated by twinned Laue  crystals -in P32; the possible operator is shown in Table 1.3.4.1 (reproduced +that indeed Laue -3m1 as P3221 can be simulated by twinned +Laue -3 +crystals in P32; the possible operator is shown in Table 1.3.4.1 (reproduced above) as either a mirror or a 2-fold. The detailed symbolism in the table (‘m.., ..2/.2.’) indicates (perhaps obscurely) the operator specifics. See P3m1 and P3221 space groups in International Tables for Crystallography, -Vol A for the operations m as -y-xz or 2 as yx-z; we will use the 2-fold +Vol A for the operations m as -y-xz or 2 as yx-z; we will use the 2-fold since the m inverts the structure which we are not sensitive to in this experiment.

- -

Select Add -Twin Law; the Data tab will be redrawn with the inversion for the -second law. Replace this with the 2-fold (0 -1 0, 1 0 0, 0 0 -1) and check the Refine +

+

Select Add +Twin Law; the Data tab will be redrawn with the inversion for the +second law. Replace this with the 2-fold (0 +1 0, 1 0 0, 0 0 -1) and check the Refine box. It should look like.

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