| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.0000 | 0.0000 | 0.0000 | 3.5000 | Na=0.6700, K=0.3300 |
| 2 | 0.1667 | -0.1667 | -0.1667 | 1.7000 | Fe |
| 3 | 0.0000 | 0.0000 | 0.3111 | 0.9900 | S |
| 4 | 0.0000 | 0.0000 | 0.3995 | 1.0000 | O |
| 5 | 0.2235 | -0.2235 | -0.0522 | 1.4000 | O |
| 6 | 0.1255 | -0.1255 | 0.1308 | 0.6800 | OH |
| 7 | 0.1660 | -0.1660 | 0.1660 | 2.0000 | H |