N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.9184 | 0.8370 | 0.4990 | 0.0000 | Na |
2 | 0.6765 | 0.5817 | 0.5005 | 0.0000 | Sr=0.9100, Na=0.0900 |
3 | 0.9051 | 0.5816 | 0.4997 | 0.0000 | Sr=0.8900, Na=0.1100 |
4 | 0.6667 | 0.3333 | 0.5000 | 0.0000 | Ba |
5 | 0.8386 | 0.4193 | 0.5000 | 0.0000 | Zr |
6 | 0.8389 | 0.6775 | 0.4999 | 0.0000 | Zr |
7 | 0.0000 | 0.0000 | 0.5000 | 0.0000 | Zr |
8 | 0.9355 | 0.6769 | 0.2501 | 0.0000 | Si |
9 | 0.6802 | 0.4470 | 0.2501 | 0.0000 | Si |
10 | 0.8086 | 0.4892 | 0.2498 | 0.0000 | Si |
11 | 0.9354 | 0.4192 | 0.2500 | 0.0000 | Si |
12 | 0.7670 | 0.5764 | 0.2502 | 0.0000 | Si |
13 | 0.9341 | 0.7716 | 0.7496 | 0.0000 | Si |
14 | 0.0000 | 0.9042 | 0.7500 | 0.0000 | Si |
15 | 0.0000 | 0.6148 | 0.2500 | 0.0000 | B=0.7800, Si=0.2200 |
16 | 0.0000 | 0.6443 | 0.7500 | 0.0000 | B=0.7200, Si=0.2800 |
17 | 0.7727 | 0.3561 | 0.3840 | 0.0000 | O |
18 | 0.9025 | 0.4156 | 0.3870 | 0.0000 | O |
19 | 0.7030 | 0.5183 | 0.2500 | 0.0000 | O |
20 | 0.7723 | 0.6120 | 0.3840 | 0.0000 | O |
21 | 0.0000 | 0.5222 | 0.7500 | 0.0000 | O |
22 | 0.8403 | 0.6124 | 0.6170 | 0.0000 | O |
23 | 0.9010 | 0.6729 | 0.3860 | 0.0000 | O |
24 | 0.9468 | 0.5827 | 0.7510 | 0.0000 | O |
25 | 0.8399 | 0.4839 | 0.1190 | 0.0000 | O |
26 | 0.7384 | 0.4409 | 0.2510 | 0.0000 | O |
27 | 0.8403 | 0.4842 | 0.3800 | 0.0000 | O |
28 | 0.9997 | 0.9353 | 0.6160 | 0.0000 | O |
29 | 0.8149 | 0.5537 | 0.2490 | 0.0000 | O |
30 | 0.6434 | 0.4162 | 0.1170 | 0.0000 | O |
31 | 0.9026 | 0.4874 | 0.6120 | 0.0000 | O |
32 | 0.0000 | 0.7359 | 0.2500 | 0.0000 | O |
33 | 0.9458 | 0.6204 | 0.2500 | 0.0000 | O |
34 | 0.0000 | 0.7798 | 0.7500 | 0.0000 | O |
35 | 0.9007 | 0.6727 | 0.1140 | 0.0000 | O |
36 | 0.9016 | 0.7411 | 0.6150 | 0.0000 | O |
37 | 0.9426 | 0.8380 | 0.7510 | 0.0000 | O |
38 | 0.8392 | 0.7410 | 0.3840 | 0.0000 | O |
39 | 0.9995 | 0.5848 | 0.3770 | 0.0000 | OH |
40 | 0.0000 | 0.6728 | 0.6170 | 0.0000 | OH |
41 | 0.9999 | 0.8332 | 0.4110 | 0.0000 | H2O |
42 | 0.0000 | 0.5000 | 0.5000 | 0.0000 | H2O=0.4000 |
43 | 0.9990 | 0.7580 | 0.9610 | 0.0000 | H2O=0.4200 |