N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.8054 | 0.7939 | 0.1340 | 0.0000 | Ca |
2 | 0.0000 | 0.0000 | 0.3880 | 0.0000 | Si |
3 | 0.8688 | 0.9949 | 0.9883 | 0.0000 | O |
4 | 0.0072 | 0.8758 | 0.2791 | 0.0000 | O |
5 | 0.6644 | 0.6580 | 0.9545 | 0.0000 | O |
6 | 0.7705 | 0.6085 | 0.6320 | 0.0000 | O |
7 | 0.8582 | 0.5967 | 0.1380 | 0.0000 | O |
8 | 0.6722 | 0.6529 | 0.3148 | 0.0000 | O |
9 | 0.3333 | 0.6667 | 0.3764 | 0.0000 | S=0.8500 |
10 | 0.3333 | 0.6667 | 0.2312 | 0.0000 | O |
11 | 0.4259 | 0.6199 | 0.4216 | 0.0000 | O |
12 | 0.3333 | 0.6667 | 0.9110 | 0.0000 | C=0.5000, S=0.4200 |
13 | 0.3700 | 0.8020 | 0.8473 | 0.0000 | O |