N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.5000 | 0.3130 | 0.0000 | 0.0000 | Ca=0.6200, Mn=0.0400 |
2 | 0.5000 | 0.2300 | 0.5000 | 0.0000 | Ca=0.3700, Mn=0.0300 |
3 | 0.5000 | 0.5000 | 0.0000 | 0.0000 | Fe |
4 | 0.5000 | 0.4126 | 0.5000 | 0.0000 | Fe=0.8800 |
5 | 0.3001 | 0.4162 | 0.0314 | 0.0000 | Si |
6 | 0.2987 | 0.3313 | 0.5262 | 0.0000 | Si |
7 | 0.4180 | 0.4167 | 0.1144 | 0.0000 | O |
8 | 0.4154 | 0.3308 | 0.5910 | 0.0000 | O |
9 | 0.2500 | 0.2500 | 0.5000 | 0.0000 | O |
10 | 0.5685 | 0.5000 | 0.3644 | 0.0000 | O |
11 | 0.2576 | 0.5000 | 0.0015 | 0.0000 | O |
12 | 0.2566 | 0.3735 | 0.2495 | 0.0000 | O |
13 | 0.2598 | 0.3745 | 0.7550 | 0.0000 | O |
14 | 0.1060 | 0.5000 | 0.3610 | 0.0000 | H2O |
15 | 0.4064 | 0.2302 | 0.1070 | 0.0000 | H2O |
16 | 0.4870 | 0.1060 | 0.6980 | 0.0000 | H2O |