N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0000 | 0.0000 | 0.0000 | 0.7800 | Fe |
2 | 0.3497 | 0.2500 | 0.6224 | 1.2500 | Cu |
3 | 0.0180 | 0.2500 | 0.6362 | 0.7100 | S |
4 | 0.7056 | 0.2500 | 0.8828 | 0.7400 | S |
5 | 0.1172 | 0.2500 | 0.5163 | 1.1500 | O |
6 | 0.0489 | 0.0812 | 0.7612 | 1.2700 | O |
7 | 0.8727 | 0.2500 | 0.5223 | 1.3300 | O |
8 | 0.7944 | 0.0798 | 0.8903 | 1.2800 | O |
9 | 0.5967 | 0.2500 | 0.7028 | 1.2100 | O |
10 | 0.6436 | 0.2500 | 0.0433 | 1.8200 | O |
11 | 0.0487 | 0.2500 | 0.1148 | 0.7700 | OH |
12 | 0.3731 | 0.2500 | 0.3548 | 5.1200 | H2O=0.5000 |
13 | 0.6498 | 0.0234 | 0.3773 | 4.1000 | H2O=0.5000 |
14 | 0.3549 | 0.2500 | 0.9039 | 3.4000 | H2O=0.5000 |
15 | 0.0350 | 0.2500 | 0.2290 | 5.1200 | H |
16 | 0.7380 | 0.0610 | 0.4430 | 3.5000 | H |
17 | 0.4450 | 0.2500 | 0.9020 | 3.5000 | H |