N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | -0.2207 | 0.2207 | 0.2430 | 0.0000 | Ba |
2 | 0.4222 | -0.4222 | 0.5000 | 0.0000 | Ba |
3 | 0.3515 | 0.3618 | 0.0000 | 0.0000 | Ba |
4 | 0.5694 | -0.5694 | 0.5000 | 0.0000 | Ba |
5 | 0.2034 | -0.2034 | 0.2380 | 0.0000 | Ba |
6 | 0.6667 | 0.3333 | 0.2710 | 0.0000 | Fe |
7 | 0.3333 | 0.6667 | 0.2400 | 0.0000 | Fe |
8 | 0.3333 | 0.6667 | 0.0000 | 0.0000 | Ca |
9 | 0.4007 | 0.4062 | 0.2970 | 0.0000 | Ti |
10 | 0.5690 | -0.5690 | 0.1390 | 0.0000 | Si |
11 | 0.4400 | -0.4400 | 0.1280 | 0.0000 | Si |
12 | 0.0920 | 0.3580 | 0.5000 | 0.0000 | Si |
13 | 0.7360 | 0.0980 | 0.5000 | 0.0000 | Si |
14 | 0.3180 | 0.4180 | 0.3950 | 0.0000 | O |
15 | 0.2720 | 0.2670 | 0.5000 | 0.0000 | O |
16 | 0.8330 | -0.8330 | 0.5000 | 0.0000 | O |
17 | 0.1690 | -0.1690 | 0.5000 | 0.0000 | O |
18 | 0.4030 | 0.3110 | 0.3850 | 0.0000 | O |
19 | 0.5710 | -0.5710 | 0.0000 | 0.0000 | O |
20 | 0.4720 | 0.0950 | 0.1790 | 0.0000 | O |
21 | 0.3870 | -0.3870 | 0.1360 | 0.0000 | O |
22 | 0.4470 | -0.4470 | 0.0000 | 0.0000 | O |
23 | 0.3770 | 0.4660 | 0.1850 | 0.0000 | O |
24 | 0.6170 | -0.6170 | 0.1720 | 0.0000 | O |
25 | 0.1850 | -0.1850 | 0.0000 | 0.0000 | (Cl) |
26 | 0.7910 | -0.7910 | 0.0000 | 0.0000 | (Cl) |
27 | 0.2890 | 0.3020 | 0.2140 | 0.0000 | OH |
28 | 0.2850 | -0.2850 | 0.3880 | 0.0000 | OH |
29 | 0.7150 | -0.7150 | 0.3820 | 0.0000 | OH |
30 | 0.5090 | -0.5090 | 0.3610 | 0.0000 | OH |
31 | 0.8780 | -0.8780 | 0.2460 | 0.0000 | H2O |
32 | 0.0880 | -0.0880 | 0.0000 | 0.0000 | H2O |
33 | 0.8640 | -0.8640 | 0.0000 | 0.0000 | H2O |
34 | 0.0000 | 0.0000 | 0.5000 | 0.0000 | H2O |
35 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | H2O |