| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.0000 | 0.0000 | 0.0000 | 3.0000 | Na=0.8700, K=0.1300 |
| 2 | 0.1667 | -0.1667 | -0.1667 | 1.4300 | Fe |
| 3 | 0.0000 | 0.0000 | 0.3117 | 1.1600 | S |
| 4 | 0.0000 | 0.0000 | 0.4012 | 1.0000 | O |
| 5 | 0.2222 | -0.2222 | -0.0510 | 1.3000 | O |
| 6 | 0.1252 | -0.1252 | 0.1304 | 0.6400 | OH |
| 7 | 0.1671 | -0.1671 | 0.1640 | 2.0000 | H |