| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.0000 | 0.0834 | 0.5000 | 0.0000 | Mg |
| 2 | 0.0000 | 0.1711 | 0.0000 | 0.0000 | Mg |
| 3 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | Mg |
| 4 | 0.2988 | 0.0840 | 0.3021 | 0.0000 | Si |
| 5 | 0.2961 | 0.1728 | 0.8096 | 0.0000 | Si |
| 6 | 0.0000 | 0.2733 | 0.5000 | 0.0000 | Ca |
| 7 | 0.1250 | 0.0824 | 0.2230 | 0.0000 | O |
| 8 | 0.1279 | 0.1664 | 0.7316 | 0.0000 | O |
| 9 | 0.1220 | 0.0000 | 0.7190 | 0.0000 | OH=0.5598, F=0.4402 |
| 10 | 0.3540 | 0.2581 | 0.7760 | 0.0000 | O |
| 11 | 0.3724 | 0.1459 | 0.1245 | 0.0000 | O |
| 12 | 0.3538 | 0.1119 | 0.6084 | 0.0000 | O |
| 13 | 0.3620 | 0.0000 | 0.2580 | 0.0000 | O |