N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.1949 | 0.9883 | 0.2513 | 0.9200 | Ca |
2 | 0.0000 | 0.0000 | 0.0026 | 0.6700 | Si |
3 | 0.3333 | 0.6667 | 0.4660 | 1.1100 | C |
4 | 0.3333 | 0.6667 | 0.9847 | 1.0400 | S |
5 | 0.3910 | 0.2282 | 0.2546 | 2.2200 | O |
6 | 0.2618 | 0.4024 | 0.2521 | 1.8900 | O |
7 | 0.0029 | 0.3395 | 0.0719 | 1.7900 | O |
8 | 0.0242 | 0.3485 | 0.4329 | 1.7800 | O |
9 | 0.2010 | 0.6229 | 0.4602 | 1.9900 | O |
10 | 0.1920 | 0.6227 | 0.0337 | 1.7300 | O |
11 | 0.1304 | 0.1245 | 0.1071 | 0.8500 | O |
12 | 0.1308 | 0.1250 | 0.3981 | 0.9100 | O |
13 | 0.3333 | 0.6667 | 0.8436 | 1.8100 | O |
14 | 0.1970 | 0.1860 | 0.0660 | 0.0000 | H |
15 | 0.1900 | 0.1490 | 0.4380 | 0.0000 | H |
16 | 0.3660 | 0.2890 | 0.2320 | 0.0000 | H |
17 | 0.4660 | 0.2610 | 0.2290 | 0.0000 | H |
18 | 0.3000 | 0.4760 | 0.3270 | 0.0000 | H |
19 | 0.2900 | 0.4370 | 0.1920 | 0.0000 | H |
20 | 0.4160 | 0.0740 | 0.0620 | 0.0000 | H |
21 | 0.0630 | 0.4070 | 0.0680 | 0.0000 | H |
22 | 0.0920 | 0.4500 | 0.4600 | 0.0000 | H |
23 | 0.3920 | 0.0460 | 0.4450 | 0.0000 | H |