N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.1951 | 0.9885 | 0.2528 | 0.0000 | Ca |
2 | 0.0000 | 0.0000 | 0.0054 | 0.0000 | Si |
3 | 0.3333 | 0.6667 | 0.4643 | 0.0000 | C |
4 | 0.3333 | 0.6667 | 0.9846 | 0.0000 | S |
5 | 0.3916 | 0.2286 | 0.2544 | 0.0000 | O |
6 | 0.2616 | 0.4030 | 0.2541 | 0.0000 | O |
7 | 0.0026 | 0.3410 | 0.0743 | 0.0000 | O |
8 | 0.0240 | 0.3471 | 0.4342 | 0.0000 | O |
9 | 0.2012 | 0.6230 | 0.4606 | 0.0000 | O |
10 | 0.1926 | 0.6239 | 0.0340 | 0.0000 | O |
11 | 0.1304 | 0.1254 | 0.1073 | 0.0000 | O |
12 | 0.1308 | 0.1243 | 0.3991 | 0.0000 | O |
13 | 0.3333 | 0.6667 | 0.8468 | 0.0000 | O |
14 | 0.2137 | 0.1938 | 0.0616 | 0.0000 | H |
15 | 0.2096 | 0.1960 | 0.4442 | 0.0000 | H |
16 | 0.3663 | 0.3000 | 0.2532 | 0.0000 | H |
17 | 0.4885 | 0.2706 | 0.2751 | 0.0000 | H |
18 | 0.3008 | 0.4660 | 0.1793 | 0.0000 | H |
19 | 0.2963 | 0.4625 | 0.3288 | 0.0000 | H |
20 | 0.0731 | 0.4351 | 0.0578 | 0.0000 | H |
21 | -0.0853 | 0.3364 | 0.0493 | 0.0000 | H |
22 | 0.0994 | 0.4478 | 0.4456 | 0.0000 | H |
23 | -0.0621 | 0.3489 | 0.4562 | 0.0000 | H |