| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.0000 | 0.0000 | 0.0000 | 0.9500 | Fe |
| 2 | 0.3809 | 0.2500 | 0.3530 | 1.1200 | S |
| 3 | 0.2476 | 0.0885 | 0.2697 | 1.6300 | O |
| 4 | 0.4559 | 0.2500 | 0.6098 | 1.7100 | O |
| 5 | 0.5587 | 0.2500 | 0.2630 | 3.5300 | O |
| 6 | 0.1023 | 0.7500 | 0.0886 | 1.5100 | OH |
| 7 | 0.1844 | 0.0133 | 0.7647 | 2.9500 | O |