N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0915 | 0.4649 | 0.0000 | 0.0000 | Cu |
2 | 0.7979 | 0.0405 | -0.0132 | 0.0000 | Cu |
3 | 0.0000 | 0.0000 | -0.2246 | 0.0000 | S |
4 | 0.3333 | 0.6667 | 0.1495 | 0.0000 | (Cl) |
5 | 0.6667 | 0.3333 | -0.0143 | 0.0000 | Al |
6 | 0.1835 | 0.0346 | -0.2593 | 0.0000 | O |
7 | 0.0000 | 0.0000 | -0.1217 | 0.0000 | O |
8 | 0.8086 | 0.2492 | -0.0830 | 0.0000 | O |
9 | 0.5283 | 0.4121 | 0.0584 | 0.0000 | O |
10 | 0.2962 | 0.4517 | -0.0618 | 0.0000 | O |
11 | 0.0364 | 0.2176 | 0.0484 | 0.0000 | O |
12 | 0.5520 | 0.0071 | 0.2550 | 0.0000 | O=0.5000 |
13 | 0.6440 | 0.0970 | 0.2500 | 0.0000 | O=0.5000 |
14 | 0.8100 | 0.2500 | 0.8500 | 0.0000 | H |
15 | 0.5300 | 0.4100 | 0.1300 | 0.0000 | H |
16 | 0.3000 | 0.4500 | 0.8700 | 0.0000 | H |
17 | 0.0400 | 0.2200 | 0.1200 | 0.0000 | H |