| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.0000 | 0.0000 | 0.0000 | 2.5000 | Na=0.6900, K=0.2900 |
| 2 | 0.1667 | -0.1667 | -0.1667 | 2.0200 | Fe |
| 3 | 0.0000 | 0.0000 | 0.3112 | 0.7000 | S |
| 4 | 0.0000 | 0.0000 | 0.3972 | 1.9000 | O |
| 5 | 0.2252 | -0.2252 | -0.0528 | 1.1000 | O |
| 6 | 0.1267 | -0.1267 | 0.1315 | 0.2000 | OH |
| 7 | 0.1620 | -0.1620 | 0.1700 | 2.0000 | H |