N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.6365 | 0.1968 | 0.9508 | 0.7700 | Ca |
2 | 0.0000 | 0.0000 | 0.0000 | 1.2400 | Ca |
3 | 0.9741 | 0.1514 | 0.6470 | 0.5400 | P |
4 | 0.2903 | 0.1520 | 0.2322 | 0.4600 | P |
5 | 0.6328 | 0.2106 | 0.4481 | 0.6000 | Be |
6 | 0.9272 | 0.1430 | 0.8506 | 0.9000 | O |
7 | 0.0993 | 0.0690 | 0.6114 | 1.1000 | OH |
8 | 0.0905 | 0.2359 | 0.6386 | 1.0000 | O |
9 | 0.8028 | 0.1486 | 0.4959 | 0.5000 | O |
10 | 0.3451 | 0.1711 | 0.0346 | 1.0000 | O |
11 | 0.1561 | 0.2284 | 0.2652 | 1.1000 | O |
12 | 0.1886 | 0.0635 | 0.2436 | 1.0000 | O |
13 | 0.4558 | 0.1465 | 0.3850 | 0.8000 | O |
14 | 0.5234 | 0.0631 | 0.7515 | 1.1000 | H2O |
15 | 0.7390 | 0.0625 | 0.1445 | 1.2000 | H2O |
16 | 0.1080 | 0.0630 | 0.4840 | 3.2000 | H |
17 | 0.4250 | 0.0880 | 0.7100 | 3.2000 | H |
18 | 0.5810 | 0.0230 | 0.7560 | 3.2000 | H |
19 | 0.7610 | 0.0860 | 0.2440 | 3.2000 | H |
20 | 0.7180 | 0.9970 | 0.1210 | 3.2000 | H |