N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.2012 | 0.1493 | 0.1222 | 0.0000 | Ba |
2 | 0.4907 | 0.3832 | 0.2735 | 0.0000 | Si |
3 | 0.7011 | 0.2462 | 0.5309 | 0.0000 | Si |
4 | 0.5351 | 0.2885 | 0.1273 | 0.0000 | O |
5 | 0.5205 | 0.5275 | 0.2182 | 0.0000 | O |
6 | 0.3071 | 0.3494 | 0.3190 | 0.0000 | O |
7 | 0.6407 | 0.3676 | 0.4175 | 0.0000 | O |
8 | 0.7659 | 0.1299 | 0.4325 | 0.0000 | O |
9 | 0.8566 | 0.2926 | 0.6594 | 0.0000 | O |
10 | 0.1253 | 0.1183 | 0.4587 | 0.0000 | O |
11 | 0.9930 | 0.4335 | 0.3292 | 0.0000 | O |
12 | 0.1182 | 0.4001 | 0.3248 | 0.0000 | H |
13 | 0.9442 | 0.3533 | 0.2682 | 0.0000 | H |
14 | 0.9915 | 0.1220 | 0.4494 | 0.0000 | H |
15 | 0.1653 | 0.0275 | 0.4484 | 0.0000 | H |
16 | 0.8197 | 0.1761 | 0.2695 | 0.0000 | H |
17 | 0.5901 | 0.0663 | 0.3403 | 0.0000 | H |