| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.0000 | 0.0000 | 0.0000 | 3.0000 | Na |
| 2 | 0.1667 | -0.1667 | -0.1667 | 1.0900 | Fe |
| 3 | 0.0000 | 0.0000 | 0.3123 | 0.9100 | S |
| 4 | 0.0000 | 0.0000 | 0.4020 | 0.8000 | O |
| 5 | 0.2220 | -0.2220 | -0.0505 | 0.8500 | O |
| 6 | 0.1252 | -0.1252 | 0.1302 | 0.3300 | OH |
| 7 | 0.1583 | -0.1583 | 0.1697 | 2.0000 | H |