N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0000 | 0.0000 | 0.0000 | 0.0100 | Mn |
2 | 0.5000 | 0.4029 | 0.5000 | 0.0200 | Mn |
3 | 0.5000 | 0.2997 | 0.0000 | 0.0200 | Na |
4 | 0.5000 | 0.0000 | 0.0000 | 0.0400 | Na |
5 | 0.5000 | 0.2040 | 0.5000 | 0.0300 | Ti=0.1250 |
6 | 0.3121 | 0.4141 | 0.0569 | 0.0100 | Si |
7 | 0.3052 | 0.3283 | 0.5497 | 0.0100 | Si |
8 | 0.4198 | 0.4133 | 0.1180 | 0.0200 | O |
9 | 0.0882 | 0.1816 | 0.4080 | 0.0200 | O |
10 | 0.2500 | 0.2500 | 0.5000 | 0.0300 | O |
11 | 0.0678 | 0.0000 | 0.3610 | 0.0200 | OH |
12 | 0.2718 | 0.5000 | 0.0060 | 0.0100 | O |
13 | 0.2295 | 0.1328 | 0.2060 | 0.0100 | O |
14 | 0.2686 | 0.3802 | 0.2940 | 0.0100 | O |
15 | 0.4018 | 0.0000 | 0.3040 | 0.0400 | H2O |
16 | 0.0720 | 0.3992 | 0.2710 | 0.0500 | H2O |
17 | 0.4176 | 0.2096 | 0.2010 | 0.0600 | H2O |