| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.5062 | 0.1471 | 0.0992 | 0.0000 | S |
| 2 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | Al |
| 3 | 0.3333 | 0.6667 | 0.1667 | 0.0000 | Al=0.8530, Fe=0.1470 |
| 4 | 0.1107 | 0.3730 | 0.0184 | 0.0000 | Na |
| 5 | 0.3817 | 0.0762 | 0.1073 | 0.0000 | O |
| 6 | 0.5383 | 0.2342 | 0.2180 | 0.0000 | O |
| 7 | 0.5338 | 0.2072 | -0.0451 | 0.0000 | O |
| 8 | 0.5652 | 0.0827 | 0.1173 | 0.0000 | O |