Nacaphite
Sokolova E V, Kabalov Y K, Ferraris G, Schneider J, Khomyakov A P
The Canadian Mineralogist 37 (1999) 83-90
Modular approach in solving the crystal structure of a synthetic dimorph of
nacaphite, Na2Ca[PO4]F, from powder-diffraction data
_database_code_amcsd 0005594
7.0179 7.0179 40.56 90 90 120 R3m
atom    x     y    z  occ Biso
Na1  .171 -.171 .270  2/3  1.5
Ca1  .171 -.171 .270  1/3  1.5
Na2  .170 -.170 .131  2/3  1.5
Ca2  .170 -.170 .131  1/3  1.5
Na3  .162 -.162 .400  2/3  1.5
Ca3  .162 -.162 .400  1/3  1.5
Na4  .158 -.158 .536  2/3  1.5
Ca4  .158 -.158 .536  1/3  1.5
Na5  .160 -.160 .673  2/3  1.5
Ca5  .160 -.160 .673  1/3  1.5
P1      0     0 .195       1.2
P2      0     0 .938       1.2
P3      0     0 .327       1.1
P4      0     0 .805       1.2
P5      0     0 .069       1.1
O1      0     0 .159       2.0
O2      0     0 .289       1.0
O3      0     0 .031       2.1
O4      0     0 .767       3.9
O5      0     0 .900       2.2
O6   .116 -.116 .215       1.2
O7   .541 -.541 .274       1.3
O8   .543 -.543 .139       1.8
O9   .119 -.119 .345       1.2
O10  .882 -.882 .083       2.0
F1      0     0 .423       1.4
F2      0     0 .569       1.2
F3      0     0 .647       2.2
F4      0     0 .704       1.4
F5      0     0 .495       1.4