N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0980 | 0.2492 | 0.0361 | 0.0100 | Ca |
2 | 0.2500 | 0.7500 | 0.0000 | 0.0100 | Al |
3 | 0.0997 | -0.0698 | -0.0631 | 0.0100 | OH |
4 | 0.0920 | -0.0520 | -0.1170 | 0.0000 | H |
5 | 0.1228 | 0.6529 | 0.0638 | 0.0200 | OH |
6 | 0.1310 | 0.7050 | 0.1200 | 0.0000 | H |
7 | 0.3031 | 0.0286 | 0.0630 | 0.0100 | OH |
8 | 0.3630 | 0.0160 | 0.1180 | 0.0000 | H |
9 | 0.1414 | 0.2425 | 0.1917 | 0.0500 | H2O |
10 | 0.1450 | 0.3580 | 0.2170 | 0.0000 | H=0.5000 |
11 | 0.1440 | 0.1430 | 0.2100 | 0.0000 | H=0.5000 |
12 | 0.2350 | 0.2650 | 0.2060 | 0.0000 | H=0.5000 |
13 | 0.1030 | 0.2880 | 0.2150 | 0.0000 | H=0.5000 |
14 | 0.5000 | 0.0170 | 0.2500 | 0.0500 | O=0.5500 |
15 | 0.6086 | 0.3512 | 0.2484 | 0.0700 | O=0.3600 |
16 | 0.5000 | 0.4909 | 0.2500 | 0.0400 | H2O=0.2300 |
17 | 0.5000 | 0.2264 | 0.2500 | 0.0400 | C=0.3600, (Cl)=0.4800 |