N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.1975 | 0.9909 | 0.2310 | 0.0000 | Ca |
2 | 0.0000 | 0.0000 | -0.0025 | 0.0000 | Si |
3 | 0.3333 | 0.6667 | 0.4490 | 0.0000 | C |
4 | 0.3333 | 0.6667 | 0.9770 | 0.0000 | S |
5 | 0.2085 | 0.6272 | 0.4560 | 0.0000 | O |
6 | 0.1954 | 0.6296 | 0.0310 | 0.0000 | O |
7 | 0.3333 | 0.6667 | 0.8320 | 0.0000 | O |
8 | 0.1211 | 0.1232 | 0.0800 | 0.0000 | OH |
9 | 0.1465 | 0.1340 | 0.3720 | 0.0000 | OH |
10 | 0.3927 | 0.2367 | 0.2260 | 0.0000 | H2O=0.9800 |
11 | 0.2555 | 0.4080 | 0.2420 | 0.0000 | H2O=0.9600 |
12 | -0.0018 | 0.3297 | 0.0440 | 0.0000 | H2O=0.9600 |
13 | 0.0208 | 0.3656 | 0.3900 | 0.0000 | H2O=0.9900 |