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. 2023 Feb 28;23(4):2782–2794. doi: 10.1021/acs.cgd.2c01547

Table 3. Atomic Positions and Occupations (Occ.) of the HP Crystal Structure of KCaPO4 at 13.7 GPa.

atom site x y z Occ.
O1 4c 0.3145(9) 1/4 0.0663(9) 1
O2 8d 0.2921(9) 0.0252(9) 0.8447(9) 1
O3 4c 0.5095(9) 1/4 0.5883(9) 1
Ca 4c 0.9976(6) 1/4 0.1969(6) 1
K 4c 0.1590(6) 1/4 0.5858(6) 1
P 4c 0.2297(3) 1/4 0.9183(3) 1