N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0000 | 0.1807 | 0.7500 | 0.0000 | Na |
2 | -0.3193 | -0.2542 | 0.1979 | 0.0000 | Fe |
3 | -0.1751 | -0.2401 | 0.1834 | 0.0000 | Fe |
4 | -0.4313 | -0.0041 | 0.9683 | 0.0000 | Fe |
5 | -0.1924 | -0.0145 | 0.9283 | 0.0000 | Fe |
6 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | Fe |
7 | -0.2737 | 0.2432 | 0.0710 | 0.0000 | P=0.8570, As=0.1430 |
8 | -0.1001 | -0.7385 | 0.2997 | 0.0000 | P=0.9360, As=0.0640 |
9 | -0.3509 | -0.2392 | 0.8189 | 0.0000 | P=0.9690, As=0.0310 |
10 | 0.0000 | 0.5000 | 0.0000 | 0.0000 | Cu=0.0740 |
11 | -0.4316 | 0.5090 | 0.9672 | 0.0000 | Cu=0.0670 |
12 | -0.1943 | 0.5150 | 0.9266 | 0.0000 | Cu=0.0740 |
13 | -0.3506 | 0.2407 | 0.0091 | 0.0000 | O |
14 | -0.2218 | 0.2528 | 0.0089 | 0.0000 | O |
15 | -0.2589 | -0.0084 | 0.1372 | 0.0000 | O |
16 | -0.2575 | -0.5138 | 0.1425 | 0.0000 | O |
17 | -0.1000 | -0.4805 | 0.2456 | 0.0000 | O |
18 | 0.0290 | 0.2277 | 0.1213 | 0.0000 | O |
19 | -0.1591 | -0.2668 | 0.8489 | 0.0000 | O |
20 | -0.1104 | 0.0381 | 0.2227 | 0.0000 | O |
21 | -0.2813 | -0.1897 | 0.8954 | 0.0000 | O |
22 | -0.3550 | -0.4954 | 0.2708 | 0.0000 | O |
23 | -0.4098 | -0.2232 | 0.8678 | 0.0000 | O |
24 | -0.3642 | 0.0368 | 0.2340 | 0.0000 | O |
25 | -0.3916 | -0.2733 | 0.0697 | 0.0000 | OH |
26 | -0.1624 | -0.2658 | 0.0485 | 0.0000 | OH |
27 | -0.2189 | -0.2410 | 0.3053 | 0.0000 | OH |
28 | -0.4729 | 0.1709 | 0.0667 | 0.0000 | OH |
29 | -0.4767 | 0.2842 | 0.8614 | 0.0000 | H2O |
30 | -0.0955 | 0.1400 | 0.9762 | 0.0000 | OH |
31 | 0.0278 | 0.2856 | 0.9185 | 0.0000 | OH=0.5000, H2O=0.5000 |