N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.7500 | 0.2500 | 0.0000 | 0.0000 | Pb=0.9500, Ca=0.1700 |
2 | 0.7500 | 0.7500 | 0.5170 | 0.0000 | Bi=0.9000 |
3 | 0.5000 | 0.5000 | 0.5000 | 0.0000 | Cu=0.9683 |
4 | 0.7394 | 0.5165 | 0.2794 | 0.0000 | Cu=0.9683 |
5 | 0.5662 | 0.5394 | 0.8277 | 0.0000 | Se |
6 | 0.6097 | 0.6215 | 0.3859 | 0.0000 | O |
7 | 0.3974 | 0.5656 | 0.8447 | 0.0000 | O |
8 | 0.6010 | 0.5667 | 0.6605 | 0.0000 | O |
9 | 0.5787 | 0.3661 | 0.8419 | 0.0000 | O |
10 | 0.2500 | 0.2500 | 0.8979 | 0.0000 | H2O |
11 | 0.6781 | 0.3367 | 0.4365 | 0.0000 | OH=0.2000 |
12 | 0.7500 | 0.2500 | 0.5000 | 0.0000 | OH=0.2000 |