| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.0000 | 0.0000 | 0.5000 | 0.0000 | Cu |
| 2 | 0.5000 | 0.5000 | 0.5000 | 0.0000 | Cu |
| 3 | 0.4133 | 0.3302 | 0.3318 | 0.0000 | Cu |
| 4 | 0.4119 | 0.5778 | 0.3326 | 0.0000 | Cu |
| 5 | 0.5593 | 0.6180 | 0.4047 | 0.0000 | OH |
| 6 | 0.5640 | 0.4322 | 0.3908 | 0.0000 | OH |
| 7 | 0.3666 | 0.4284 | 0.3905 | 0.0000 | OH |
| 8 | 0.0643 | 0.1255 | 0.3921 | 0.0000 | OH |
| 9 | 0.0000 | 0.0000 | 0.1954 | 0.0000 | (Cl) |
| 10 | 0.5004 | 0.5026 | 0.1933 | 0.0000 | (Cl) |