N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.2120 | 0.1402 | 0.1996 | 1.0000 | Ca |
2 | 0.5000 | 0.2495 | 0.0000 | 0.6600 | Ca |
3 | 0.5000 | 0.5000 | 0.0000 | 1.3900 | Ca |
4 | 0.7729 | 0.3957 | 0.2059 | 0.4500 | Si |
5 | 0.0000 | 0.3233 | 0.0000 | 0.4600 | Si |
6 | 0.9028 | 0.3933 | 0.0901 | 1.1300 | O |
7 | 0.0879 | 0.2683 | 0.1837 | 0.8900 | O |
8 | 0.6447 | 0.3756 | 0.0322 | 0.8400 | O |
9 | 0.6980 | 0.1619 | 0.0918 | 0.7400 | O |
10 | 0.7409 | 0.0000 | 0.2268 | 0.8300 | O |
11 | 0.3452 | 0.0000 | 0.2033 | 1.6600 | H2O |
12 | 0.0000 | 0.0000 | 0.0000 | 1.4600 | C |
13 | 0.0152 | 0.0699 | 0.1024 | 4.0400 | O=0.5000 |
14 | 0.0665 | 0.0000 | 0.1777 | 1.4700 | O=0.5000 |