| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.2160 | 0.5000 | 0.8632 | 0.0000 | Pb=0.9630 |
| 2 | 0.3660 | 0.5000 | 0.8600 | 0.0000 | Pb=0.0370 |
| 3 | 0.0000 | 0.2578 | 0.5000 | 0.0000 | Ca |
| 4 | 0.3014 | 0.5000 | 0.2374 | 0.0000 | Al |
| 5 | 0.0988 | 0.5000 | 0.6299 | 0.0000 | F |
| 6 | 0.0997 | 0.5000 | 0.1311 | 0.0000 | F |
| 7 | 0.5108 | 0.5000 | 0.3464 | 0.0000 | F |
| 8 | 0.2352 | 0.3284 | 0.3606 | 0.0000 | F |
| 9 | 0.3839 | 0.3263 | 0.1254 | 0.0000 | F |