| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | Fe |
| 2 | 0.5000 | 0.0000 | 0.5000 | 0.0000 | Fe |
| 3 | 0.7732 | -0.0289 | 0.3237 | 0.0000 | S |
| 4 | 0.7960 | -0.0293 | 0.4638 | 0.0000 | O |
| 5 | 0.8634 | 0.0368 | 0.2891 | 0.0000 | O |
| 6 | 0.6918 | 0.1160 | 0.2727 | 0.0000 | O |
| 7 | 0.7447 | -0.2360 | 0.2736 | 0.0000 | O |
| 8 | -0.1117 | -0.1170 | 0.0688 | 0.0000 | H2O |
| 9 | 0.1008 | -0.0443 | 0.1830 | 0.0000 | H2O |
| 10 | -0.0306 | 0.2964 | 0.0679 | 0.0000 | H2O |
| 11 | 0.5198 | -0.0427 | 0.3193 | 0.0000 | H2O |
| 12 | 0.4311 | 0.2862 | 0.4411 | 0.0000 | H2O |
| 13 | 0.3534 | -0.1407 | 0.4401 | 0.0000 | H2O |
| 14 | 0.3632 | 0.0056 | 0.1148 | 0.0000 | H2O |