| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | Na=0.7500, O=0.2500 |
| 2 | 0.0000 | 0.0000 | 0.5000 | 0.0000 | Fe=0.8560 |
| 3 | 0.7500 | 0.2500 | 0.5000 | 0.0000 | Fe |
| 4 | 0.3066 | 0.0000 | 0.9329 | 0.0000 | S |
| 5 | 0.4091 | 0.0000 | 0.1980 | 0.0000 | O |
| 6 | 0.1679 | 0.0000 | 0.8290 | 0.0000 | O |
| 7 | 0.3423 | 0.1656 | 0.8460 | 0.0000 | O |
| 8 | 0.2603 | 0.0000 | 0.4000 | 0.0000 | OH=0.9200, H2O=0.0800 |
| 9 | 0.0743 | 0.2023 | 0.3943 | 0.0000 | OH=0.9200, H2O=0.0800 |