N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | Fe |
2 | 0.5000 | 0.0000 | 0.5000 | 0.0000 | Fe=0.8000, Cu=0.2000 |
3 | 0.7730 | -0.0296 | 0.3241 | 0.0000 | S |
4 | 0.7954 | -0.0298 | 0.4642 | 0.0000 | O |
5 | 0.8628 | 0.0369 | 0.2887 | 0.0000 | O |
6 | 0.6908 | 0.1148 | 0.2733 | 0.0000 | O |
7 | 0.7459 | -0.2393 | 0.2748 | 0.0000 | O |
8 | -0.1130 | -0.1152 | 0.0689 | 0.0000 | H2O |
9 | 0.1026 | -0.0435 | 0.1836 | 0.0000 | H2O |
10 | -0.0304 | 0.2958 | 0.0669 | 0.0000 | H2O |
11 | 0.5270 | -0.0415 | 0.3197 | 0.0000 | H2O |
12 | 0.4299 | 0.2840 | 0.4417 | 0.0000 | H2O |
13 | 0.3527 | -0.1447 | 0.4399 | 0.0000 | H2O |
14 | 0.3637 | 0.0047 | 0.1140 | 0.0000 | H2O |