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 | 0.0141 | 0.2858 | 0.6260 | 0.0000 | S |
4 | 0.0431 | 0.2997 | 0.3837 | 0.0000 | O |
5 | 0.2482 | 0.3167 | 0.7970 | 0.0000 | O |
6 | -0.1374 | 0.3741 | 0.6377 | 0.0000 | O |
7 | -0.0950 | 0.1506 | 0.6747 | 0.0000 | O |
8 | 0.2911 | 0.1180 | 0.1526 | 0.0000 | O |
9 | 0.8153 | 0.0745 | 0.1483 | 0.0000 | O |
10 | 0.5343 | 0.5953 | 0.7032 | 0.0000 | O |
11 | 0.2411 | 0.5824 | -0.0204 | 0.0000 | O |
12 | 0.4334 | 0.1249 | 0.6310 | 0.0000 | O |
13 | 0.3020 | 0.1990 | 0.0770 | 0.0000 | H |
14 | 0.3340 | 0.1330 | 0.3030 | 0.0000 | H |
15 | 0.7280 | -0.0020 | 0.2270 | 0.0000 | H |
16 | 0.8780 | 0.1160 | 0.2420 | 0.0000 | H |
17 | 0.6620 | 0.6220 | 0.6420 | 0.0000 | H |
18 | 0.4230 | 0.6050 | 0.5870 | 0.0000 | H |
19 | 0.1860 | 0.5850 | 0.0710 | 0.0000 | H |
20 | 0.1560 | 0.6140 | -0.1520 | 0.0000 | H |
21 | 0.5880 | 0.1370 | 0.6590 | 0.0000 | H |
22 | 0.4180 | 0.1920 | 0.6750 | 0.0000 | H |