N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.2098 | 0.0762 | 0.2500 | 0.0000 | U |
2 | 0.1961 | 0.0650 | 0.7500 | 0.0000 | U |
3 | 0.3022 | 0.2849 | -0.0135 | 0.0000 | U |
4 | 0.0657 | 0.3319 | 0.2500 | 0.0000 | Pb=0.5200 |
5 | 0.0172 | 0.3823 | 0.7500 | 0.0000 | Pb=0.3120 |
6 | 0.2273 | 0.1248 | 0.0054 | 0.0000 | O |
7 | 0.1678 | 0.3422 | -0.0355 | 0.0000 | O |
8 | 0.0000 | 0.5000 | 0.0000 | 0.0000 | H2O |
9 | 0.0624 | 0.7302 | -0.0172 | 0.0000 | O |
10 | 0.0657 | 0.1148 | 0.2500 | 0.0000 | O |
11 | 0.2535 | 0.2550 | 0.2500 | 0.0000 | O |
12 | 0.3511 | 0.0341 | 0.2500 | 0.0000 | O |
13 | 0.1737 | 0.4920 | 0.2500 | 0.0000 | O |
14 | 0.2032 | 0.7074 | 0.2500 | 0.0000 | O |
15 | 0.1523 | 0.9022 | 0.2500 | 0.0000 | OH |
16 | 0.4335 | 0.6276 | 0.2500 | 0.0000 | O |
17 | 0.3790 | 0.4380 | 0.0807 | 0.0000 | OH |