HARMUNITE [4], structure type - harmunite, Al-analogue, at 24.1 GPa

Atomic Positions

N/Nx/ay/bz/cB(j)Occupancy
1
0.2562
0.2500
0.8446
0.0000
Ca
2
0.5807
0.7500
0.8945
0.0000
Fe=0.5940, Al=0.4060
3
0.4297
0.2500
0.6109
0.0000
Fe=0.7270, Al=0.2730
4
0.4179
0.2500
0.4257
0.0000
O
5
0.3792
0.7500
0.9782
0.0000
O
6
0.5213
0.2500
0.7832
0.0000
O
7
0.7903
0.7500
0.8374
0.0000
O