| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.0000 | 0.0000 | 0.0000 | 1.9800 | Na |
| 2 | 0.0000 | 0.5000 | 0.5000 | 1.3200 | Fe |
| 3 | 0.0000 | 0.0000 | 0.3083 | 1.2300 | S |
| 4 | 0.0000 | 0.0000 | 0.3936 | 1.2500 | O |
| 5 | 0.2234 | -0.2234 | -0.0545 | 1.4900 | O |
| 6 | 0.1268 | -0.1268 | 0.1357 | 1.4600 | OH |
| 7 | 0.1690 | -0.1690 | 0.1060 | 8.9500 | H |