| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.1521 | 0.3035 | 0.2500 | 0.0000 | Ca |
| 2 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | Mn |
| 3 | 0.3333 | 0.6667 | 0.0254 | 0.0000 | S |
| 4 | 0.3333 | 0.6667 | -0.1115 | 0.0000 | O |
| 5 | 0.2419 | 0.4784 | 0.0689 | 0.0000 | O |
| 6 | 0.8945 | 0.0966 | 0.1107 | 0.0000 | OH |
| 7 | 0.5006 | 0.4853 | 0.2500 | 0.0000 | H2O |
| 8 | 0.8360 | 0.1250 | 0.0760 | 0.0000 | H |
| 9 | 0.5210 | 0.4450 | 0.1930 | 0.0000 | H |