BARITE [15], structure type -
barite
, analogue, at 21 GPa+1450'K
Atomic Positions
N/N
x/a
y/b
z/c
B(j)
Occupancy
1
0.1696
0.1812
0.2500
2.9800
Ca
2
0.8166
0.5606
0.2500
4.5200
S
3
0.5675
0.8898
0.2500
3.3400
O
4
0.5341
0.2141
0.2500
3.3400
O
5
0.3193
0.4287
0.9823
3.3400
O