N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.9617 | 0.0132 | 0.8817 | 0.0000 | S |
2 | 0.8558 | 0.0932 | 0.0122 | 0.0000 | S |
3 | 0.1063 | 0.1306 | 0.9744 | 0.0000 | S |
4 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | Fe |
5 | 0.7942 | 0.0000 | 0.7500 | 0.0000 | Fe=0.7190, Mg=0.2810 |
6 | 0.8525 | 0.1474 | 0.8972 | 0.0000 | Mg=0.7420, Fe=0.2580 |
7 | 0.0000 | 0.2500 | 0.1250 | 0.0000 | Al |
8 | 0.0001 | 0.0000 | 0.7500 | 0.0000 | K |
9 | 0.9400 | -0.0510 | 0.8573 | 0.0000 | O |
10 | 0.0053 | 0.0543 | 0.8483 | 0.0000 | O |
11 | 0.8987 | 0.0518 | 0.8956 | 0.0000 | O |
12 | 0.0026 | -0.0038 | 0.9264 | 0.0000 | O |
13 | 0.8527 | 0.1389 | 0.0549 | 0.0000 | O |
14 | 0.8232 | 0.1271 | 0.9698 | 0.0000 | O |
15 | 0.8189 | 0.0282 | 0.0248 | 0.0000 | O |
16 | 0.9295 | 0.0770 | 0.0003 | 0.0000 | O |
17 | 0.0885 | 0.1980 | 0.9958 | 0.0000 | O |
18 | 0.0805 | 0.1289 | 0.9237 | 0.0000 | O |
19 | 0.1825 | 0.1214 | 0.9756 | 0.0000 | O |
20 | 0.0735 | 0.0739 | 0.0033 | 0.0000 | O |
21 | 0.9403 | 0.1974 | 0.9210 | 0.0000 | O |
22 | 0.9744 | 0.1777 | 0.9208 | 0.0000 | H |
23 | 0.9316 | 0.2257 | 0.9413 | 0.0000 | H |
24 | 0.7993 | 0.0432 | 0.6808 | 0.0000 | O |
25 | 0.8389 | 0.0467 | 0.6716 | 0.0000 | H |
26 | 0.7683 | 0.0688 | 0.6744 | 0.0000 | H |
27 | 0.7595 | 0.1024 | 0.8785 | 0.0000 | O |
28 | 0.7275 | 0.1120 | 0.8966 | 0.0000 | H |
29 | 0.7520 | 0.0960 | 0.8505 | 0.0000 | H |
30 | -0.0137 | 0.1927 | 0.1790 | 0.0000 | H2O=0.2250 |
31 | -0.0190 | 0.1585 | 0.1034 | 0.0000 | H2O=0.2220 |
32 | -0.0759 | 0.2820 | 0.0895 | 0.0000 | H2O=0.2360 |
33 | 0.0579 | 0.2639 | 0.1799 | 0.0000 | H2O=0.2210 |
34 | 0.0898 | 0.2685 | 0.1036 | 0.0000 | H2O=0.2330 |
35 | -0.0332 | 0.3269 | 0.0889 | 0.0000 | H2O=0.2280 |
36 | 0.0000 | 0.2500 | 0.1946 | 0.0000 | H2O=0.1290 |
37 | -0.0697 | 0.3197 | 0.1250 | 0.0000 | H2O=0.1340 |
38 | 0.0694 | 0.3194 | 0.1250 | 0.0000 | H2O=0.1330 |