N/N | x/a | y/b | z/c | B(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 |