N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.7103 | 0.3915 | 0.9772 | 1.0000 | Ca |
2 | 0.0000 | 0.0000 | 0.0000 | 1.2200 | Ca |
3 | 0.0430 | 0.3020 | 0.6843 | 0.7500 | P |
4 | 0.3563 | 0.3020 | 0.2675 | 0.7600 | P |
5 | 0.7334 | 0.4197 | 0.4862 | 0.7000 | Be |
6 | 0.9881 | 0.2891 | 0.8841 | 1.2000 | O |
7 | 0.1335 | 0.1384 | 0.6353 | 1.3000 | OH |
8 | 0.1950 | 0.4733 | 0.6925 | 1.0000 | O |
9 | 0.8779 | 0.2872 | 0.5286 | 0.8000 | O |
10 | 0.4137 | 0.3307 | 0.0716 | 1.2000 | O |
11 | 0.2592 | 0.4576 | 0.3170 | 0.9000 | O |
12 | 0.2159 | 0.1234 | 0.2659 | 1.2000 | O |
13 | 0.5252 | 0.3028 | 0.4202 | 1.1000 | O |
14 | 0.5521 | 0.1270 | 0.7520 | 1.4000 | H2O |
15 | 0.7603 | 0.1256 | 0.1473 | 1.2000 | H2O |
16 | 0.1330 | 0.1290 | 0.5180 | 3.2000 | H |
17 | 0.4960 | 0.1430 | 0.6320 | 3.2000 | H |
18 | 0.6560 | 0.0980 | 0.7130 | 3.2000 | H |
19 | 0.8170 | 0.1830 | 0.2530 | 3.2000 | H |
20 | 0.6350 | 0.0670 | 0.1540 | 3.2000 | H |