| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.4068 | 0.0533 | 0.2498 | 0.0000 | Hg |
| 2 | 0.1010 | 0.2409 | 0.2553 | 0.0000 | Hg |
| 3 | 0.8445 | 0.0944 | 0.5024 | 0.0000 | Hg |
| 4 | 0.8439 | 0.0938 | 0.0087 | 0.0000 | Hg |
| 5 | -0.0248 | 0.0834 | 0.2587 | 0.0000 | O |
| 6 | 0.7229 | 0.1017 | 0.7530 | 0.0000 | (C) |
| 7 | 0.5534 | 0.2276 | 0.2540 | 0.0000 | (Cl) |
| 8 | 0.3412 | 0.1122 | 0.7441 | 0.0000 | (Cl)=0.9580, (Br)=0.0420 |