N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.3169 | 0.2500 | 0.4185 | 0.0000 | Pb=0.9760 |
2 | 0.3358 | 0.2500 | 0.9755 | 0.0000 | Pb=0.9580 |
3 | 0.9886 | -0.0002 | 0.2442 | 0.0000 | Cu=0.9470 |
4 | 0.3597 | 0.7500 | 0.2215 | 0.0000 | Se=0.8500, S=0.1500 |
5 | 0.3349 | 0.7500 | 0.6883 | 0.0000 | S |
6 | 0.3760 | 0.7500 | 0.0476 | 0.0000 | O |
7 | 0.2514 | 0.5148 | 0.2152 | 0.0000 | O |
8 | 0.4828 | 0.7500 | 0.7514 | 0.0000 | O |
9 | 0.3154 | 0.7500 | 0.5248 | 0.0000 | O |
10 | 0.2690 | 0.9630 | 0.7326 | 0.0000 | O |
11 | 0.0260 | 0.7500 | 0.3883 | 0.0000 | OH |
12 | 0.1190 | 0.7500 | 0.4000 | 0.0000 | H |
13 | 0.0775 | 0.2500 | 0.3780 | 0.0000 | OH |
14 | 0.0600 | 0.2500 | 0.4700 | 0.0000 | H |
15 | 0.0529 | 0.7500 | 0.8975 | 0.0000 | OH |
16 | 0.1410 | 0.7500 | 0.9500 | 0.0000 | H |
17 | 0.0881 | 0.2500 | 0.8924 | 0.0000 | OH |
18 | 0.0700 | 0.2500 | 0.9840 | 0.0000 | H |