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Figure 3
Results of occupancy refinement for the potassium ions within the SF using anomalous data. 100 starting models were generated with initial occupancies and ADP values for potassium ions randomly drawn from the ranges 0–1 and 10–50 Å2, respectively, for each of eight potassium ions per structure (gray dots). The refined potassium occupancy values for each potassium ion (red dots) cluster around 0.25, which represents the maximum occupancy for these atoms as they lie on special positions within space group I4.

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ISSN: 2059-7983
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