N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.2985 | 0.9987 | 0.2391 | 0.0000 | Ca |
2 | 0.5000 | 0.0000 | 0.0000 | 0.0000 | Mg |
3 | 0.5080 | -0.2943 | 0.2464 | 0.0000 | B |
4 | 0.2764 | 0.2654 | 0.0235 | 0.0000 | C |
5 | 0.2052 | 0.2860 | 0.0904 | 0.0000 | O |
6 | 0.3437 | 0.1008 | 0.0430 | 0.0000 | O |
7 | 0.4121 | 0.2975 | 0.3838 | 0.0000 | O |
8 | 0.2777 | 0.4025 | -0.0589 | 0.0000 | O |
9 | 0.5477 | -0.2232 | 0.1414 | 0.0000 | O |
10 | 0.5776 | 0.4827 | 0.3083 | 0.0000 | O |
11 | 0.5278 | -0.1362 | 0.3497 | 0.0000 | O |
12 | 0.6370 | 0.1934 | 0.1519 | 0.0000 | O |
13 | 0.3593 | -0.3307 | 0.1816 | 0.0000 | O |
14 | 0.1160 | 0.1910 | 0.6310 | 0.0000 | H |
15 | 0.1730 | 0.1200 | 0.4070 | 0.0000 | H |
16 | 0.3380 | 0.4660 | 0.6240 | 0.0000 | H |
17 | 0.4280 | 0.3050 | 0.8870 | 0.0000 | H |
18 | 0.4010 | 0.0670 | 0.6150 | 0.0000 | H |
19 | 0.4600 | 0.2670 | 0.4710 | 0.0000 | H |
20 | 0.1680 | 0.3520 | 0.7240 | 0.0000 | H |
21 | 0.4770 | 0.3500 | 0.3790 | 0.0000 | H |