| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.7957 | 0.0000 | 0.0000 | 0.0000 | Cu=0.5900 |
| 2 | 0.7926 | -0.0379 | 0.0379 | 0.0000 | Cu=0.2050 |
| 3 | 0.7500 | 0.5000 | 0.0000 | 0.0000 | Cu=0.6700, Cd=0.2300, Hg=0.0800 |
| 4 | 0.7341 | 0.7341 | 0.7341 | 0.0000 | Sb |
| 5 | 0.8876 | 0.8876 | 0.6444 | 0.0000 | (Se)=0.9620, (S)=0.0380 |
| 6 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | (Se)=0.8100, (S)=0.1900 |