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

Table 1. Atomic Positions and Occupations (Occ.) in the Crystal Structure of KCaPO4 Reported in the ICSD, Structure Number 27958.

atom site x Y Z Occ.
O1 2d 2/3 1/3 0.460 1
O2 6i 0.200 –0.200 0.200 1
Ca1 1a 0 0 0 0.5
K1 1a 0 0 0 0.5
Ca2 1b 0 0 1/2 0.5
K2 1b 0 0 1/2 0.5
Ca3 2d 2/3 1/3 0.875 0.5
K3 2d 2/3 1/3 0.875 0.5
P 2d 2/3 1/3 0.270 1