N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.1962 | 0.9895 | 0.2463 | 0.0000 | Ca |
2 | 0.0000 | 0.0000 | -0.0039 | 0.0000 | Si |
3 | 0.3333 | 0.6667 | 0.4674 | 0.0000 | C |
4 | 0.3333 | 0.6667 | 0.9836 | 0.0000 | S |
5 | 0.2055 | 0.6287 | 0.4633 | 0.0000 | O |
6 | 0.1926 | 0.6244 | 0.0414 | 0.0000 | O |
7 | 0.3333 | 0.6667 | 0.8392 | 0.0000 | O |
8 | 0.1181 | 0.1219 | 0.0964 | 0.0000 | OH |
9 | 0.1429 | 0.1288 | 0.3879 | 0.0000 | OH |
10 | 0.3916 | 0.2287 | 0.2397 | 0.0000 | H2O |
11 | 0.2605 | 0.4008 | 0.2535 | 0.0000 | H2O |
12 | 0.0034 | 0.3330 | 0.0591 | 0.0000 | H2O |
13 | 0.0226 | 0.3584 | 0.4118 | 0.0000 | H2O |