N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0000 | 0.3614 | 0.0000 | 0.6600 | Ca |
2 | 0.2500 | 0.5000 | 0.0870 | 1.3500 | Ca |
3 | 0.0000 | 0.1945 | 0.0000 | 0.5200 | Al |
4 | 0.0000 | 0.2622 | 0.5000 | 0.4900 | Al |
5 | 0.2143 | 0.3833 | 0.5702 | 0.4800 | P |
6 | 0.3756 | 0.3680 | 0.6243 | 0.7100 | O |
7 | 0.1255 | 0.3233 | 0.6339 | 0.6800 | O |
8 | 0.1653 | 0.4324 | 0.7659 | 0.7600 | O |
9 | 0.1881 | 0.4040 | 0.2922 | 0.8700 | O |
10 | 0.1067 | 0.2015 | 0.6844 | 0.6200 | OH |
11 | -0.0995 | 0.2608 | 0.8205 | 0.5700 | OH |
12 | 0.5000 | 0.4512 | 0.0000 | 3.3400 | H2O=0.5000 |
13 | 0.4780 | 0.4741 | 0.2165 | 1.2600 | H2O=0.2500 |
14 | 0.4617 | 0.4793 | 0.3513 | 0.9900 | H2O=0.2500 |