N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.1362 | 0.3403 | 0.3518 | 0.0000 | NH4 |
2 | 0.0704 | 0.3299 | 0.1922 | 0.0000 | H |
3 | 0.2295 | 0.2916 | 0.3883 | 0.0000 | H |
4 | 0.0698 | 0.3221 | 0.4534 | 0.0000 | H |
5 | 0.1700 | 0.4199 | 0.3729 | 0.0000 | H |
6 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | Fe |
7 | 0.4126 | 0.1300 | 0.7349 | 0.0000 | S |
8 | 0.4209 | 0.2217 | 0.5868 | 0.0000 | O |
9 | 0.5526 | 0.0662 | 0.7807 | 0.0000 | O |
10 | 0.2802 | 0.0622 | 0.6190 | 0.0000 | O |
11 | 0.3898 | 0.1726 | 0.9430 | 0.0000 | O |
12 | 0.1799 | 0.1075 | 0.1704 | 0.0000 | O |
13 | -0.1643 | 0.1171 | 0.0298 | 0.0000 | O |
14 | -0.0006 | -0.0707 | 0.3023 | 0.0000 | O |
15 | 0.2268 | 0.0878 | 0.3245 | 0.0000 | H |
16 | 0.2606 | 0.1174 | 0.1005 | 0.0000 | H |
17 | -0.2684 | 0.1001 | -0.0589 | 0.0000 | H |
18 | -0.1449 | 0.1912 | -0.0063 | 0.0000 | H |
19 | -0.0956 | -0.0610 | 0.3411 | 0.0000 | H |
20 | 0.0250 | -0.1473 | 0.3285 | 0.0000 | H |