N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0526 | 0.0942 | 0.0453 | 0.0000 | As |
2 | 0.0000 | 0.4490 | 0.2500 | 0.0000 | Mg |
3 | 0.5000 | 0.2208 | 0.2500 | 0.0000 | Mg |
4 | 0.2915 | 0.0818 | 0.0908 | 0.0000 | O |
5 | -0.0490 | 0.1337 | 0.1433 | 0.0000 | O |
6 | -0.0842 | 0.0383 | 0.0451 | 0.0000 | O |
7 | 0.0231 | 0.1230 | -0.0839 | 0.0000 | O |
8 | 0.0451 | 0.4445 | 0.4277 | 0.0000 | H2O |
9 | 0.2174 | 0.3911 | 0.2423 | 0.0000 | H2O |
10 | -0.2125 | 0.5062 | 0.2573 | 0.0000 | H2O |
11 | 0.2102 | 0.2206 | 0.1755 | 0.0000 | H2O |
12 | 0.4141 | 0.2759 | 0.3666 | 0.0000 | H2O |
13 | 0.4402 | 0.1615 | 0.3682 | 0.0000 | H2O |
14 | 0.0097 | 0.3047 | 0.3949 | 0.0000 | H2O |
15 | 0.1480 | 0.4520 | 0.4600 | 3.0000 | H |
16 | -0.0470 | 0.4430 | 0.4790 | 3.3000 | H |
17 | 0.2900 | 0.3860 | 0.2940 | 2.6000 | H |
18 | 0.2910 | 0.3910 | 0.1900 | 2.0000 | H |
19 | -0.2800 | 0.5190 | 0.3150 | 3.0000 | H |
20 | -0.2300 | 0.5230 | 0.2080 | 4.0000 | H |
21 | 0.1360 | 0.1980 | 0.1650 | 5.0000 | H |
22 | 0.1400 | 0.2500 | 0.1500 | 2.3000 | H |
23 | 0.2760 | 0.2820 | 0.3710 | 4.4000 | H |
24 | 0.4750 | 0.3060 | 0.3870 | 3.7000 | H |
25 | 0.5320 | 0.1390 | 0.3670 | 2.0000 | H |
26 | 0.3320 | 0.1470 | 0.3650 | 2.7000 | H |
27 | 0.0150 | 0.3050 | 0.4660 | 4.0000 | H |
28 | -0.0370 | 0.3320 | 0.3620 | 4.5000 | H |
29 | 0.0000 | 0.1340 | 0.2500 | 6.0000 | H |
30 | 0.0000 | 0.0000 | 0.0000 | 5.2000 | H |