| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.0000 | 0.0000 | 0.5000 | 0.0000 | Mg=0.9630, Mn=0.0370 |
| 2 | 0.1346 | 0.3423 | 0.3531 | 0.0000 | NH4 |
| 3 | 0.0679 | 0.3296 | 0.1934 | 0.0000 | H |
| 4 | 0.2283 | 0.2929 | 0.3925 | 0.0000 | H |
| 5 | 0.0689 | 0.3237 | 0.4569 | 0.0000 | H |
| 6 | 0.1681 | 0.4219 | 0.3706 | 0.0000 | H |
| 7 | 0.4100 | 0.1330 | 0.7346 | 0.0000 | S |
| 8 | 0.4164 | 0.2241 | 0.5837 | 0.0000 | O |
| 9 | 0.5514 | 0.0704 | 0.7827 | 0.0000 | O |
| 10 | 0.2809 | 0.0625 | 0.6188 | 0.0000 | O |
| 11 | 0.3867 | 0.1748 | 0.9452 | 0.0000 | O |
| 12 | 0.1738 | 0.1051 | 0.1648 | 0.0000 | O |
| 13 | -0.1616 | 0.1131 | 0.0294 | 0.0000 | O |
| 14 | -0.0032 | -0.0690 | 0.2977 | 0.0000 | O |
| 15 | 0.2232 | 0.0879 | 0.3220 | 0.0000 | H |
| 16 | 0.2524 | 0.1214 | 0.0937 | 0.0000 | H |
| 17 | -0.2664 | 0.0987 | -0.0587 | 0.0000 | H |
| 18 | -0.1419 | 0.1881 | -0.0019 | 0.0000 | H |
| 19 | -0.0958 | -0.0594 | 0.3425 | 0.0000 | H |
| 20 | 0.0259 | -0.1442 | 0.3301 | 0.0000 | H |