N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0000 | 0.0000 | 0.0000 | 1.0200 | Cl |
2 | 0.0000 | 0.3933 | 0.2500 | 0.3100 | Ca |
3 | 0.4100 | 0.2425 | 0.4031 | 0.4700 | Ca |
4 | 0.1371 | 0.4779 | 0.4221 | 0.4700 | S |
5 | 0.0129 | 0.4537 | 0.3757 | 1.3200 | O |
6 | 0.1407 | 0.3531 | 0.4795 | 1.5900 | O |
7 | 0.2503 | 0.4555 | 0.3780 | 1.5900 | O |
8 | 0.1350 | 0.6534 | 0.4502 | 1.3000 | O |
9 | 0.1564 | 0.2781 | 0.0770 | 1.5600 | Na |
10 | 0.3348 | 0.4866 | 0.1829 | 0.6000 | B |
11 | 0.2620 | 0.2314 | 0.2504 | 0.5000 | B |
12 | 0.5000 | 0.3050 | 0.2500 | 0.9000 | B |
13 | 0.1552 | 0.1419 | 0.2717 | 0.8500 | O |
14 | 0.2278 | 0.3716 | 0.2098 | 0.6700 | O |
15 | 0.4616 | 0.4004 | 0.1845 | 0.7200 | O |
16 | 0.3899 | 0.1893 | 0.2706 | 0.7700 | O |
17 | 0.2799 | 0.5355 | 0.1116 | 0.7700 | O |
18 | 0.1934 | 0.0167 | 0.4465 | 1.0000 | H |