N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.1937 | 0.9869 | 0.2546 | 0.0000 | Ca |
2 | 0.0000 | 0.0000 | 0.0042 | 0.0000 | Si |
3 | 0.3333 | 0.6667 | 0.4617 | 0.0000 | C |
4 | 0.3333 | 0.6667 | 0.9855 | 0.0000 | S |
5 | 0.3915 | 0.2272 | 0.2530 | 0.0000 | O |
6 | 0.2636 | 0.4022 | 0.2544 | 0.0000 | O |
7 | 0.0042 | 0.3397 | 0.0719 | 0.0000 | O |
8 | 0.0255 | 0.3483 | 0.4351 | 0.0000 | O |
9 | 0.2008 | 0.6240 | 0.4600 | 0.0000 | O |
10 | 0.1908 | 0.6227 | 0.0346 | 0.0000 | O |
11 | 0.1320 | 0.1251 | 0.1083 | 0.0000 | O |
12 | 0.1313 | 0.1244 | 0.3991 | 0.0000 | O |
13 | 0.3333 | 0.6667 | 0.8443 | 0.0000 | O |
14 | 0.2153 | 0.1933 | 0.0611 | 0.0000 | H |
15 | 0.2114 | 0.1965 | 0.4445 | 0.0000 | H |
16 | 0.3651 | 0.2984 | 0.2534 | 0.0000 | H |
17 | 0.4903 | 0.2715 | 0.2742 | 0.0000 | H |
18 | 0.3018 | 0.4642 | 0.1801 | 0.0000 | H |
19 | 0.2992 | 0.4633 | 0.3305 | 0.0000 | H |
20 | 0.0760 | 0.4371 | 0.0578 | 0.0000 | H |
21 | -0.0823 | 0.3361 | 0.0482 | 0.0000 | H |
22 | 0.0986 | 0.4477 | 0.4469 | 0.0000 | H |
23 | -0.0619 | 0.3470 | 0.4575 | 0.0000 | H |