| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.6667 | 0.3333 | -0.0012 | 0.9900 | Ca |
| 2 | -0.0114 | 0.2389 | 0.2500 | 0.8900 | Ca |
| 3 | 0.3688 | 0.3969 | 0.2500 | 0.6300 | As |
| 4 | 0.4821 | 0.3233 | 0.2500 | 1.1400 | O |
| 5 | 0.4671 | 0.5853 | 0.2500 | 1.3500 | O |
| 6 | 0.2557 | 0.3396 | 0.0721 | 1.6500 | O |
| 7 | 0.0000 | 0.0000 | 0.2500 | 2.5000 | (Cl) |