N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | Cu |
2 | 0.5000 | 0.5000 | 0.0000 | 0.0000 | Cu |
3 | 0.0133 | 0.2871 | 0.6253 | 0.0000 | S |
4 | 0.9072 | 0.1520 | 0.6734 | 0.0000 | O |
5 | 0.2442 | 0.3172 | 0.7960 | 0.0000 | O |
6 | 0.8601 | 0.3724 | 0.6363 | 0.0000 | O |
7 | 0.0444 | 0.3022 | 0.3849 | 0.0000 | O |
8 | 0.8176 | 0.0737 | 0.1519 | 0.0000 | O |
9 | 0.2887 | 0.1177 | 0.1490 | 0.0000 | O |
10 | 0.4654 | 0.4063 | 0.2975 | 0.0000 | O |
11 | 0.7560 | 0.4161 | 0.0191 | 0.0000 | O |
12 | 0.4350 | 0.1263 | 0.6289 | 0.0000 | O |
13 | 0.8980 | 0.1412 | 0.2547 | 0.0000 | H |
14 | 0.7185 | 0.0126 | 0.2283 | 0.0000 | H |
15 | 0.3010 | 0.2016 | 0.0667 | 0.0000 | H |
16 | 0.3341 | 0.1270 | 0.3188 | 0.0000 | H |
17 | 0.3231 | 0.3785 | 0.3406 | 0.0000 | H |
18 | 0.6016 | 0.3937 | 0.4256 | 0.0000 | H |
19 | 0.8012 | 0.4011 | 0.8847 | 0.0000 | H |
20 | 0.8570 | 0.3845 | 0.1620 | 0.0000 | H |
21 | 0.6033 | 0.1321 | 0.6671 | 0.0000 | H |
22 | 0.4108 | 0.1932 | 0.6922 | 0.0000 | H |