N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.3023 | 0.7999 | 0.2773 | 0.0000 | Fe |
2 | 0.1332 | 0.8193 | 0.5765 | 0.0000 | Fe |
3 | -0.2687 | 0.8842 | 0.4542 | 0.0000 | As |
4 | 0.7088 | 0.7988 | 0.9158 | 0.0000 | S |
5 | -0.1317 | 0.7815 | 0.4982 | 0.0000 | O |
6 | 0.1969 | 0.7349 | 0.3934 | 0.0000 | O |
7 | -0.1588 | 0.9788 | 0.3901 | 0.0000 | O |
8 | 0.3538 | 0.8522 | 0.1224 | 0.0000 | O |
9 | -0.4449 | 0.7730 | 0.3309 | 0.0000 | O |
10 | 0.7852 | 0.8967 | 0.8667 | 0.0000 | O |
11 | 0.6669 | 0.8827 | 1.0526 | 0.0000 | O |
12 | 0.2610 | 0.5896 | 0.1167 | 0.0000 | O |
13 | -0.3408 | 0.9952 | 0.5960 | 0.0000 | O |
14 | 0.0937 | 0.8825 | 0.7740 | 0.0000 | O |
15 | 0.5440 | 0.7100 | 0.8164 | 0.0000 | O |
16 | 0.0376 | 0.8139 | 0.1957 | 0.0000 | O |
17 | 0.4048 | 0.8529 | 0.6692 | 0.0000 | O |
18 | 0.8418 | 0.7027 | 0.9297 | 0.0000 | O |
19 | 0.1354 | 0.6251 | 0.5745 | 0.0000 | O |
20 | -0.3540 | 0.4932 | 0.1378 | 0.0000 | H2O |
21 | 0.0205 | 0.5271 | 0.7440 | 0.0000 | H2O |
22 | -0.3179 | 0.5768 | 0.5548 | 0.0000 | H2O |
23 | 0.3110 | 0.9260 | 0.1190 | 0.0000 | H |
24 | 0.4590 | 0.8450 | 0.0920 | 0.0000 | H |
25 | -0.4370 | 0.4310 | 0.1490 | 0.0000 | H |
26 | -0.3850 | 0.5800 | 0.1770 | 0.0000 | H |
27 | 0.1300 | 0.5180 | 0.7820 | 0.0000 | H |
28 | -0.0290 | 0.5930 | 0.8100 | 0.0000 | H |
29 | -0.0070 | 0.7750 | 0.1110 | 0.0000 | H |
30 | -0.0400 | 0.8570 | 0.2480 | 0.0000 | H |
31 | 0.2070 | 0.5590 | 0.5320 | 0.0000 | H |
32 | 0.0810 | 0.6010 | 0.6310 | 0.0000 | H |
33 | -0.0100 | 0.8780 | 0.8020 | 0.0000 | H |
34 | 0.1640 | 0.9590 | 0.8330 | 0.0000 | H |
35 | 0.3080 | 0.5710 | 0.0420 | 0.0000 | H |
36 | 0.2490 | 0.5130 | 0.1280 | 0.0000 | H |
37 | -0.3900 | 0.5860 | 0.6080 | 0.0000 | H |
38 | -0.2530 | 0.6490 | 0.6080 | 0.0000 | H |
39 | 0.1400 | 0.6620 | 0.3540 | 0.0000 | H |
40 | 0.4950 | 0.8930 | 0.6430 | 0.0000 | H |
41 | 0.4370 | 0.7960 | 0.7030 | 0.0000 | H |