N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.3697 | 0.3654 | 0.4034 | 0.0000 | As |
2 | -0.0390 | 0.3335 | 0.0772 | 0.0000 | As |
3 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | Mn |
4 | 0.0827 | 0.5956 | 0.5992 | 0.0000 | Mn |
5 | 0.3617 | 0.4341 | -0.1085 | 0.0000 | Mn |
6 | 0.1860 | 0.3051 | 0.3571 | 0.0000 | OH |
7 | 0.5037 | 0.2372 | 0.4864 | 0.0000 | O |
8 | 0.4383 | 0.4425 | 0.1821 | 0.0000 | O |
9 | 0.3152 | 0.4618 | 0.5776 | 0.0000 | O |
10 | -0.1173 | 0.1969 | -0.0900 | 0.0000 | O |
11 | -0.0480 | 0.4268 | -0.3016 | 0.0000 | O |
12 | 0.1677 | 0.3012 | -0.0190 | 0.0000 | O |
13 | -0.1525 | 0.4094 | 0.1035 | 0.0000 | O |
14 | 0.1579 | 0.7851 | 0.5152 | 0.0000 | H2O |
15 | 0.5324 | 0.2478 | -0.1198 | 0.0000 | H2O |
16 | 0.0863 | 0.0436 | 0.2751 | 0.0000 | H2O |
17 | 0.2321 | 0.0620 | -0.1616 | 0.0000 | H2O |
18 | 0.5542 | -0.0647 | -0.2428 | 0.0000 | H2O |
19 | 0.1790 | 0.3100 | 0.2110 | 0.0000 | H |
20 | 0.2700 | 0.7780 | 0.5430 | 0.0000 | H |
21 | 0.1250 | 0.8050 | 0.3740 | 0.0000 | H |
22 | 0.5270 | 0.2270 | -0.2340 | 0.0000 | H |
23 | 0.6360 | 0.2300 | -0.1110 | 0.0000 | H |
24 | 0.0320 | 0.0740 | 0.3710 | 0.0000 | H |
25 | 0.1860 | 0.0560 | 0.2740 | 0.0000 | H |
26 | 0.3330 | 0.0330 | -0.1910 | 0.0000 | H |
27 | 0.2410 | 0.1370 | -0.1460 | 0.0000 | H |
28 | 0.5280 | -0.1040 | -0.3200 | 0.0000 | H |
29 | 0.5540 | -0.1380 | -0.1270 | 0.0000 | H |