N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.8291 | 0.2264 | 0.1324 | 0.0000 | Mg |
2 | 0.1812 | 0.3017 | 0.4835 | 0.0000 | B |
3 | 0.2242 | 0.0830 | 0.5269 | 0.0000 | B |
4 | 0.2786 | 0.2761 | 0.7926 | 0.0000 | B |
5 | 0.4629 | 0.4094 | 0.6887 | 0.0000 | B |
6 | 0.1915 | 0.1614 | 0.4106 | 0.0000 | O |
7 | 0.2731 | 0.1322 | 0.7163 | 0.0000 | O |
8 | 0.4437 | 0.3536 | 0.8219 | 0.0000 | O |
9 | 0.3412 | 0.3893 | 0.5202 | 0.0000 | O |
10 | 0.1545 | 0.3188 | 0.6596 | 0.0000 | O |
11 | 0.0509 | 0.3305 | 0.3391 | 0.0000 | OH |
12 | 0.2054 | 0.9517 | 0.4428 | 0.0000 | OH |
13 | 0.2539 | 0.2893 | 0.9977 | 0.0000 | OH |
14 | 0.6132 | 0.4891 | 0.7326 | 0.0000 | OH |
15 | 0.6108 | 0.1148 | 0.9272 | 0.0000 | H2O |
16 | 0.8876 | 0.0453 | 0.1425 | 0.0000 | H2O |
17 | 0.7246 | 0.2192 | 0.3387 | 0.0000 | H2O |
18 | 0.7415 | 0.3950 | 0.1071 | 0.0000 | H2O |
19 | 0.9268 | 0.2267 | 0.9257 | 0.0000 | H2O |
20 | 0.3975 | 0.1503 | 0.2039 | 0.0000 | H2O |
21 | 0.8919 | 0.4104 | 0.6640 | 0.0000 | H2O |
22 | 0.0770 | 0.4130 | 0.3460 | 0.0000 | H |
23 | 0.2270 | 0.9070 | 0.5100 | 0.0000 | H |
24 | 0.2930 | 0.3660 | 0.0490 | 0.0000 | H |
25 | 0.6190 | 0.5200 | 0.6510 | 0.0000 | H |
26 | 0.5180 | 0.1270 | 0.8660 | 0.0000 | H |
27 | 0.6090 | 0.0280 | 0.8770 | 0.0000 | H |
28 | 0.8380 | 0.9870 | 0.1780 | 0.0000 | H |
29 | 0.9940 | 0.0590 | 0.2080 | 0.0000 | H |
30 | 0.6170 | 0.2110 | 0.3000 | 0.0000 | H |
31 | 0.7620 | 0.2910 | 0.4320 | 0.0000 | H |
32 | 0.7760 | 0.4750 | 0.1800 | 0.0000 | H |
33 | 0.6490 | 0.3900 | 0.0230 | 0.0000 | H |
34 | 0.0300 | 0.2500 | 0.9470 | 0.0000 | H |
35 | 0.8830 | 0.1690 | 0.8230 | 0.0000 | H |
36 | 0.3400 | 0.1560 | 0.2680 | 0.0000 | H |
37 | 0.3570 | 0.1920 | 0.1330 | 0.0000 | H |
38 | 0.9750 | 0.3790 | 0.6650 | 0.0000 | H |
39 | 0.8580 | 0.4030 | 0.7550 | 0.0000 | H |