N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0000 | 0.5000 | 0.5000 | 0.0000 | Ni |
2 | 0.9982 | 0.9986 | 0.3263 | 0.0000 | Al |
3 | 0.0019 | 0.5009 | 0.8398 | 0.0000 | Al |
4 | 0.2428 | 0.1159 | 0.1363 | 0.0000 | V |
5 | 0.2913 | 0.8406 | 0.2264 | 0.0000 | O |
6 | 0.1703 | 0.0081 | 0.0340 | 0.0000 | O |
7 | 0.2997 | 0.2634 | 0.0264 | 0.0000 | O |
8 | 0.0574 | 0.3178 | 0.6824 | 0.0000 | OH |
9 | 0.4473 | 0.3602 | 0.9979 | 0.0000 | OH |
10 | 0.9463 | 0.6892 | 0.6775 | 0.0000 | OH |
11 | 0.0576 | 0.3892 | 0.0056 | 0.0000 | OH |
12 | 0.0576 | 0.8046 | 0.8120 | 0.0000 | OH |
13 | 0.9471 | 0.1983 | 0.8001 | 0.0000 | OH |
14 | 0.2092 | 0.2199 | 0.6995 | 0.0000 | H2O |
15 | 0.1050 | 0.3110 | 0.6890 | 0.0000 | H |
16 | 0.4080 | 0.3620 | 0.9970 | 0.0000 | H |
17 | 0.1010 | 0.3110 | 0.3280 | 0.0000 | H |
18 | 0.0870 | 0.3930 | 0.0050 | 0.0000 | H |
19 | 0.0880 | 0.8750 | 0.8530 | 0.0000 | H |
20 | 0.0800 | 0.8410 | 0.1620 | 0.0000 | H |
21 | 0.7720 | 0.8190 | 0.2310 | 0.0000 | H |
22 | 0.7860 | 0.7860 | 0.3670 | 0.0000 | H |