ORLANDITE [1], DF

Atomic Positions

N/Nx/ay/bz/cB(j)Occupancy
1
0.5689
0.6062
0.7553
0.0000
Pb=0.7500
2
0.5689
0.1048
0.7543
0.0000
Pb=0.2500
3
0.4904
0.8685
0.3860
0.0000
Se=0.3750
4
0.4926
0.7532
0.3850
0.0000
Se=0.3750
5
0.5042
0.6413
0.6178
0.0000
Se=0.1250
6
0.5128
0.7443
0.6167
0.0000
Se=0.1250
7
0.1138
-0.0086
0.7174
0.0000
Pb
8
0.1208
0.4820
0.7168
0.0000
Pb
9
0.1924
0.0956
0.9616
0.0000
(Cl)
10
0.1923
0.6001
0.9541
0.0000
(Cl)
11
-0.1372
0.3319
0.6546
0.0000
(Cl)
12
0.1324
0.1694
0.3466
0.0000
(Cl)
13
0.4992
0.7555
0.9967
0.0000
H2O
14
0.6710
0.7415
0.4332
0.0000
O
15
0.5742
0.0638
0.3343
0.0000
O=0.5000
16
0.5657
0.5653
0.3347
0.0000
O=0.5000
17
0.3685
0.8144
0.5799
0.0000
O=0.5000
18
0.3661
0.6707
0.5796
0.0000
O=0.5000