| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.3333 | 0.6667 | 0.0028 | 0.0000 | Ca=0.9560, Na=0.0440 |
| 2 | 0.2587 | -0.0028 | 0.2500 | 0.0000 | Ca=0.9560, Na=0.0440 |
| 3 | 0.4028 | 0.3713 | 0.2500 | 0.0000 | P |
| 4 | 0.3367 | 0.4879 | 0.2500 | 0.0000 | O |
| 5 | 0.5886 | 0.4638 | 0.2500 | 0.0000 | O |
| 6 | 0.3590 | 0.2710 | 0.0526 | 0.0000 | O=0.5000 |
| 7 | 0.3430 | 0.2570 | 0.0841 | 0.0000 | O=0.5000 |
| 8 | 0.0000 | 0.0000 | 0.1691 | 0.0000 | (Cl)=0.3900 |