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 | 0.0132 | 0.2864 | 0.6253 | 0.0000 | S |
4 | 0.0435 | 0.3014 | 0.3845 | 0.0000 | O |
5 | 0.2447 | 0.3176 | 0.7963 | 0.0000 | O |
6 | -0.1402 | 0.3723 | 0.6367 | 0.0000 | O |
7 | -0.0924 | 0.1520 | 0.6736 | 0.0000 | O |
8 | 0.2890 | 0.1174 | 0.1482 | 0.0000 | O |
9 | 0.8175 | 0.0734 | 0.1513 | 0.0000 | O |
10 | 0.5346 | 0.5935 | 0.7032 | 0.0000 | O |
11 | 0.2454 | 0.5836 | -0.0190 | 0.0000 | O |
12 | 0.4341 | 0.1242 | 0.6278 | 0.0000 | O |
13 | 0.3100 | 0.1960 | 0.0580 | 0.0000 | H |
14 | 0.3380 | 0.1120 | 0.3000 | 0.0000 | H |
15 | 0.7350 | 0.0310 | 0.2160 | 0.0000 | H |
16 | 0.8770 | 0.1360 | 0.2200 | 0.0000 | H |
17 | 0.6530 | 0.6120 | 0.6680 | 0.0000 | H |
18 | 0.4070 | 0.6020 | 0.5860 | 0.0000 | H |
19 | 0.2140 | 0.5960 | 0.0750 | 0.0000 | H |
20 | 0.1500 | 0.5990 | -0.1270 | 0.0000 | H |
21 | 0.5810 | 0.1310 | 0.6630 | 0.0000 | H |
22 | 0.4290 | 0.1850 | 0.6880 | 0.0000 | H |