N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0000 | 0.0000 | 0.5000 | 0.0000 | Na=0.7600 |
2 | 0.2092 | 0.6600 | 0.4792 | 0.0000 | Mo |
3 | 0.3377 | 0.5000 | 0.3218 | 0.0000 | Mo |
4 | 0.3840 | 0.5000 | 0.5491 | 0.0000 | Mo |
5 | 0.2011 | 0.7500 | 0.2500 | 0.0000 | Fe |
6 | 0.0000 | 0.5000 | 0.5000 | 0.0000 | Fe |
7 | 0.0997 | 0.5000 | 0.3071 | 0.0000 | As |
8 | 0.1907 | 0.5000 | 0.3784 | 0.0000 | O |
9 | 0.2451 | 0.5000 | 0.5450 | 0.0000 | O |
10 | 0.2978 | 0.6247 | 0.2571 | 0.0000 | O |
11 | 0.3386 | 0.3867 | 0.4339 | 0.0000 | O |
12 | 0.1984 | 0.7538 | 0.3829 | 0.0000 | O |
13 | 0.0941 | 0.6284 | 0.5072 | 0.0000 | O |
14 | 0.1049 | 0.8763 | 0.2560 | 0.0000 | O |
15 | 0.0056 | 0.5000 | 0.3670 | 0.0000 | O |
16 | 0.3895 | 0.3782 | 0.6178 | 0.0000 | O |
17 | 0.4494 | 0.5000 | 0.3002 | 0.0000 | O |
18 | 0.2399 | 0.7607 | 0.5592 | 0.0000 | O |
19 | 0.5000 | 0.5000 | 0.5000 | 0.0000 | O |
20 | 0.1616 | 0.0000 | 0.4423 | 0.0000 | H2O=0.9700 |
21 | -0.0315 | 0.1635 | 0.3862 | 0.0000 | H2O |
22 | 0.2720 | 0.7500 | 0.7500 | 0.0000 | Na=0.4200 |
23 | 0.1780 | 0.7500 | 0.7500 | 0.0000 | Na=0.3200 |
24 | 0.1806 | 0.0000 | 0.6200 | 0.0000 | Na=0.5200 |
25 | 0.2160 | 0.0000 | 0.6214 | 0.0000 | Na=0.1200 |
26 | 0.4297 | 0.1856 | 0.3869 | 0.0000 | H2O=0.9300 |
27 | 0.1634 | 0.0000 | 0.7925 | 0.0000 | H2O=0.4600 |
28 | 0.1582 | 0.9380 | 0.7889 | 0.0000 | H2O=0.2800 |
29 | 0.3600 | 0.0000 | 0.4790 | 0.0000 | H2O=0.6000 |
30 | 0.5280 | 0.2500 | 0.2500 | 0.0000 | H2O=0.3300 |