N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.2500 | 0.7547 | 0.0689 | 0.0000 | Ba |
2 | 0.4182 | 0.2475 | 0.0516 | 0.0000 | Ca |
3 | 0.0825 | 0.2536 | 0.0931 | 0.0000 | Ca |
4 | 0.2956 | 0.4581 | 0.2070 | 0.0000 | Si |
5 | 0.1302 | -0.0512 | -0.2970 | 0.0000 | Al |
6 | 0.5830 | 0.3321 | 0.2066 | 0.0000 | Si |
7 | 0.2081 | 0.0460 | 0.2103 | 0.0000 | Si |
8 | 0.3722 | 0.9560 | 0.2081 | 0.0000 | Si |
9 | 0.0857 | 0.6609 | -0.2940 | 0.0000 | Si |
10 | 0.5889 | 0.3328 | 0.4352 | 0.0000 | Al |
11 | 0.0851 | 0.6725 | -0.0662 | 0.0000 | Al |
12 | 0.2890 | 0.4547 | 0.4313 | 0.0000 | Si |
13 | 0.1252 | 0.5325 | 0.4324 | 0.0000 | Si |
14 | 0.3721 | 0.9602 | 0.4370 | 0.0000 | Si |
15 | 0.2090 | 0.4597 | -0.0622 | 0.0000 | Si |
16 | 0.2511 | 0.2530 | 0.0719 | 0.0000 | Al |
17 | 0.0000 | 0.0000 | 0.0659 | 0.0000 | Al |
18 | 0.0000 | 0.5000 | 0.0674 | 0.0000 | Si |
19 | 0.5000 | 0.0000 | 0.0747 | 0.0000 | Si |
20 | 0.5000 | 0.5000 | 0.0746 | 0.0000 | Al |
21 | 0.3851 | 0.9925 | 0.3276 | 0.0000 | O |
22 | 0.2941 | 0.4229 | 0.3191 | 0.0000 | O |
23 | 0.1077 | -0.0104 | -0.1780 | 0.0000 | O |
24 | 0.4415 | 0.6622 | 0.3188 | 0.0000 | O |
25 | 0.2049 | 0.0820 | 0.3245 | 0.0000 | O |
26 | 0.9397 | 0.1609 | 0.3166 | 0.0000 | O |
27 | 0.2079 | 0.4973 | 0.4604 | 0.0000 | O |
28 | 0.1249 | 0.7918 | -0.3221 | 0.0000 | O |
29 | 0.1152 | 0.8234 | -0.0376 | 0.0000 | O |
30 | 0.3564 | 0.5622 | 0.1863 | 0.0000 | O |
31 | 0.3380 | 0.9270 | -0.0399 | 0.0000 | O |
32 | 0.1464 | 0.9455 | 0.1867 | 0.0000 | O |
33 | 0.3807 | 0.7995 | 0.1792 | 0.0000 | O |
34 | 0.2195 | 0.5204 | 0.1741 | 0.0000 | O |
35 | 0.2907 | 0.4994 | -0.0353 | 0.0000 | O |
36 | 0.2831 | 0.9818 | 0.1796 | 0.0000 | O |
37 | 0.3784 | 0.6875 | -0.0349 | 0.0000 | O |
38 | 0.1604 | 0.5806 | -0.0386 | 0.0000 | O |
39 | 0.0700 | 0.4677 | 0.1324 | 0.0000 | O |
40 | 0.0718 | 0.4439 | -0.5030 | 0.0000 | O |
41 | 0.1925 | 0.1708 | 0.1470 | 0.0000 | O |
42 | -0.0183 | 0.1294 | 0.1362 | 0.0000 | O |
43 | 0.1876 | 0.3388 | 0.0042 | 0.0000 | O |
44 | -0.0113 | 0.3736 | 0.0046 | 0.0000 | O |
45 | 0.4832 | 0.8764 | 0.0086 | 0.0000 | O |
46 | 0.4871 | 0.6373 | 0.1404 | 0.0000 | O |
47 | 0.3119 | 0.3350 | 0.1419 | 0.0000 | O |
48 | 0.3069 | 0.3352 | 0.4989 | 0.0000 | O |
49 | 0.4311 | 0.0444 | 0.1370 | 0.0000 | O |
50 | 0.4258 | 0.0405 | 0.5061 | 0.0000 | O |
51 | 0.4252 | 0.2516 | 0.3738 | 0.0000 | H2O |
52 | 0.0725 | 0.2635 | 0.2683 | 0.0000 | H2O |
53 | 0.2550 | 0.7530 | -0.1950 | 0.0000 | O=0.1100 |