N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.5000 | 0.0480 | 0.3372 | 0.0000 | Na |
2 | 0.7419 | 0.0438 | 0.3385 | 0.0000 | Na |
3 | 0.8689 | 0.0000 | 0.5000 | 0.0000 | Na |
4 | 0.6216 | 0.0000 | 0.5000 | 0.0000 | Mn=0.5600, Fe=0.2800, Ti=0.1600 |
5 | 0.3861 | 0.1223 | 0.7500 | 0.0000 | Si |
6 | 0.2819 | 0.1637 | 0.5943 | 0.0000 | Si |
7 | 0.1135 | 0.2924 | 0.5522 | 0.0000 | Si |
8 | 0.5000 | 0.1596 | 0.7500 | 0.0000 | O |
9 | 0.3788 | 0.0174 | 0.7500 | 0.0000 | O |
10 | 0.3326 | 0.1715 | 0.8220 | 0.0000 | O |
11 | 0.1793 | 0.2222 | 0.6021 | 0.0000 | O |
12 | 0.1459 | 0.2792 | 0.4633 | 0.0000 | O |
13 | 0.2676 | 0.0650 | 0.5655 | 0.0000 | O |
14 | 0.5000 | 0.2459 | 0.4408 | 0.0000 | O |
15 | 0.1262 | 0.3927 | 0.5788 | 0.0000 | O |
16 | 0.5000 | 0.0524 | 0.5605 | 0.0000 | OH=0.6200, (Cl)=0.3800 |
17 | 0.2679 | 0.1729 | 0.2500 | 0.0000 | H2O |
18 | 0.5000 | 0.1758 | 0.2500 | 0.0000 | H2O |
19 | 0.8878 | 0.1143 | 0.3985 | 0.0000 | H2O |
20 | 0.0000 | 0.0665 | 0.5766 | 0.0000 | H2O |
21 | 0.9057 | -0.0322 | 0.2500 | 0.0000 | H2O |
22 | 0.0000 | 0.1518 | 0.2500 | 0.0000 | H2O |