| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.8810 | 0.3744 | 0.8483 | 0.0000 | Na |
| 2 | 0.0000 | 0.2500 | 0.0429 | 0.0000 | Na |
| 3 | 0.0803 | 0.5803 | 0.9197 | 0.0000 | Na=0.8700, Fe=0.1300 |
| 4 | 0.0185 | 0.5000 | 0.7500 | 0.0000 | S |
| 5 | 0.9610 | 0.4610 | 0.0390 | 0.0000 | S |
| 6 | -0.0339 | 0.4264 | 0.7332 | 0.0000 | O |
| 7 | 0.0723 | 0.5166 | 0.6769 | 0.0000 | O |
| 8 | 0.9138 | 0.4754 | -0.0364 | 0.0000 | O |
| 9 | 0.9088 | 0.4088 | 0.0912 | 0.0000 | O |
| 10 | 0.0000 | 0.2500 | 0.8750 | 0.0000 | (Cl) |