N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | Fe=0.9480 |
2 | 0.4572 | 0.1368 | 0.3400 | 0.0000 | Fe=0.9310, Al=0.0400 |
3 | 0.2982 | 0.4269 | 0.3290 | 0.0000 | As=0.7410, P=0.2630 |
4 | 0.3990 | 0.4839 | 0.1198 | 0.0000 | O |
5 | 0.3568 | 0.4869 | 0.5965 | 0.0000 | O |
6 | 0.1512 | 0.4874 | 0.2615 | 0.0000 | O |
7 | 0.2996 | 0.2566 | 0.3214 | 0.0000 | O |
8 | 0.5449 | 0.2338 | 0.0803 | 0.0000 | OH |
9 | 0.1293 | -0.0959 | 0.2979 | 0.0000 | H2O |
10 | 0.0459 | 0.1878 | 0.1498 | 0.0000 | H2O |
11 | 0.5860 | 0.1760 | 0.9990 | 0.0000 | H |
12 | 0.2080 | 0.9150 | 0.2620 | 0.0000 | H |
13 | 0.1280 | 0.9410 | 0.4560 | 0.0000 | H |
14 | 0.1180 | 0.2110 | 0.2260 | 0.0000 | H |
15 | 0.9920 | 0.2470 | 0.1810 | 0.0000 | H |