N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0000 | 0.0000 | 0.0054 | 1.7000 | Si |
2 | -0.1755 | 0.0955 | 0.3845 | 1.7000 | Si |
3 | 0.0872 | 0.1671 | 0.6282 | 1.7000 | Al |
4 | 0.1734 | 0.3208 | 0.6214 | 1.0000 | O |
5 | -0.0595 | 0.2042 | 0.4724 | 1.0000 | O |
6 | 0.1834 | 0.0346 | 0.5352 | 1.0000 | O |
7 | 0.0358 | 0.1352 | 0.8766 | 1.0000 | O |
8 | 0.8653 | 0.0325 | 0.1657 | 1.0000 | O |
9 | 0.5000 | 0.0000 | 0.6284 | 2.7000 | Ba=0.9200, Ca=0.0800 |
10 | 0.1336 | 0.3338 | 0.1281 | 3.7000 | H2O=0.4900 |
11 | 0.3886 | 0.1292 | -0.0213 | 3.7000 | H2O=0.7400 |