N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.8275 | 0.1725 | 0.0000 | 1.8400 | Ba |
2 | 0.5161 | 0.4839 | 0.5006 | 2.4500 | Ba |
3 | 0.4373 | 0.5627 | 0.0010 | 2.5800 | Fe |
4 | 0.0000 | 0.0000 | 0.7218 | 4.0900 | Si |
5 | 0.1678 | 0.3356 | 0.7284 | 4.0500 | Si |
6 | 0.0000 | 0.0000 | 0.2789 | 4.1900 | Si |
7 | 0.1669 | 0.8331 | 0.2704 | 3.9400 | Si |
8 | 0.6667 | 0.3333 | 0.1810 | 3.9100 | C |
9 | 0.6667 | 0.3333 | 0.7160 | 3.8200 | C |
10 | 0.0000 | 0.0000 | 0.4980 | 2.3200 | O |
11 | 0.0822 | 0.1644 | 0.7970 | 2.0800 | O |
12 | 0.3316 | -0.0777 | 0.8040 | 1.9300 | O |
13 | 0.1670 | 0.3340 | 0.5050 | 2.0100 | O |
14 | 0.0819 | 0.1638 | 0.1990 | 2.0900 | O |
15 | 0.5933 | -0.0769 | 0.1960 | 1.9400 | O |
16 | 0.3333 | 0.6667 | -0.0060 | 1.8600 | O |
17 | 0.5972 | 0.4028 | 0.1760 | 1.9400 | O |
18 | 0.7366 | 0.2634 | 0.7110 | 2.0200 | O |
19 | 0.3333 | 0.6667 | 0.5040 | 0.1400 | H2O |
20 | 0.8361 | 0.1639 | 0.5010 | 0.8700 | (Cl) |