| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.0083 | 0.6062 | 0.1639 | 0.0000 | Ca |
| 2 | 0.5684 | 0.0895 | -0.1591 | 0.0000 | B |
| 3 | 0.4688 | 0.2661 | 0.0844 | 0.0000 | Si |
| 4 | 0.2405 | 0.4010 | 0.0374 | 0.0000 | O |
| 5 | 0.6699 | 0.1990 | -0.0427 | 0.0000 | O |
| 6 | 0.6751 | 0.3347 | 0.2104 | 0.0000 | O |
| 7 | 0.3151 | 0.0879 | 0.1460 | 0.0000 | O |
| 8 | 0.2585 | 0.0865 | -0.1634 | 0.0000 | O |
| 9 | 0.2070 | 0.0523 | -0.0879 | 0.0000 | H |