N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | Fe |
2 | 0.2551 | 0.0000 | 0.0000 | 0.0000 | Fe |
3 | 0.5000 | 0.0000 | 0.0000 | 0.0000 | Fe |
4 | 0.5026 | 0.2513 | 0.0196 | 0.0000 | Fe |
5 | 0.4370 | 0.1041 | 0.6268 | 0.0000 | Si |
6 | 0.3412 | 0.0000 | 0.5000 | 0.0000 | O |
7 | 0.5637 | 0.1275 | 0.5610 | 0.0000 | O |
8 | 0.4307 | 0.2154 | 0.5580 | 0.0000 | O |
9 | 0.4196 | 0.0828 | 0.8497 | 0.0000 | O |
10 | 0.1694 | 0.0847 | 0.7741 | 0.0000 | (Cl)=0.6190, OH=0.3810 |
11 | 0.3348 | 0.1674 | 0.1306 | 0.0000 | OH |
12 | 0.5815 | 0.1630 | 0.1443 | 0.0000 | OH |
13 | 0.3333 | 0.6667 | 0.1263 | 0.0000 | OH |
14 | 0.3340 | 0.1671 | 0.2550 | 0.0000 | H |
15 | 0.5810 | 0.1620 | 0.2640 | 0.0000 | H |
16 | 0.3333 | 0.6667 | 0.2710 | 0.0000 | H |
17 | 0.1055 | 0.1055 | 0.5000 | 0.0000 | H2O=0.1470 |