| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | Al |
| 2 | 0.0000 | 0.0000 | 0.7015 | 0.0000 | Ca |
| 3 | 0.5000 | 0.0000 | 0.7500 | 0.0000 | S |
| 4 | 0.0000 | 0.0000 | 0.8688 | 0.0000 | F |
| 5 | 0.0000 | 0.0000 | 0.5000 | 0.0000 | (Cl) |
| 6 | 0.3372 | 0.0635 | 0.6859 | 0.0000 | O |
| 7 | 0.0594 | 0.2727 | 0.0000 | 0.0000 | O |
| 8 | 0.0780 | 0.3270 | 0.0510 | 0.0000 | H |