N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0000 | 0.2571 | 0.2500 | 2.1000 | Ca |
2 | 0.0000 | 0.0000 | 0.0000 | 2.0400 | Fe=0.3400 |
3 | 0.1713 | 0.1616 | 0.9960 | 2.2600 | Fe=0.5900, Zn=0.1800, Mn=0.2300 |
4 | 0.1880 | 0.1173 | 0.4779 | 1.9000 | P |
5 | 0.0000 | 0.2740 | 0.7500 | 1.6000 | P |
6 | 0.3330 | 0.1780 | 0.2990 | 2.6000 | Be |
7 | 0.3559 | 0.4973 | 0.4980 | 2.4000 | O |
8 | 0.2824 | 0.0999 | 0.4500 | 2.1000 | O |
9 | 0.1454 | 0.1823 | 0.2990 | 1.9000 | O |
10 | 0.3188 | 0.3136 | 0.3287 | 1.6000 | O |
11 | 0.4583 | 0.2970 | 0.0740 | 1.9000 | O |
12 | 0.4338 | 0.1505 | 0.3420 | 2.1000 | O |
13 | 0.3000 | 0.1640 | 0.0629 | 1.9000 | OH |
14 | 0.0928 | 0.4194 | 0.2190 | 2.5000 | H2O |
15 | 0.0000 | 0.0410 | 0.2500 | 3.3000 | H2O |
16 | 0.0820 | 0.4880 | 0.1790 | 3.0000 | H |
17 | 0.1500 | 0.4170 | 0.1800 | 3.0000 | H |