| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.0145 | 0.3535 | 0.0765 | 0.0000 | Al |
| 2 | 0.1960 | 0.2860 | 0.1040 | 0.0000 | O |
| 3 | 0.1490 | 0.5610 | -0.0560 | 0.0000 | O |
| 4 | 0.2400 | 0.2360 | 0.2500 | 0.0000 | B |
| 5 | 0.3333 | 0.6667 | -0.0510 | 0.0000 | B |
| 6 | 0.3020 | 0.1160 | 0.2500 | 0.0000 | O |
| 7 | 0.1120 | 0.4900 | 0.2500 | 0.0000 | OH |