| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.2164 | 0.0000 | 0.0000 | 0.0000 | Ba |
| 2 | 0.2500 | 0.2500 | 0.2500 | 0.0000 | Fe=0.5960, Al=0.4040 |
| 3 | 0.3881 | 0.3881 | 0.0000 | 0.0000 | Si |
| 4 | 0.4183 | 0.1121 | 0.0000 | 0.0000 | Si=0.2550 |
| 5 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | (Cl) |
| 6 | 0.5000 | 0.1388 | 0.1180 | 0.0000 | (Cl)=0.2100 |
| 7 | 0.3460 | 0.3460 | 0.2268 | 0.0000 | O |
| 8 | 0.1766 | 0.3076 | 0.0000 | 0.0000 | O=0.5000 |
| 9 | 0.1766 | 0.3076 | 0.0000 | 0.0000 | OH=0.5000 |
| 10 | 0.3686 | 0.5000 | 0.0000 | 0.0000 | O |
| 11 | 0.3940 | 0.0000 | 0.0000 | 0.0000 | O=0.2400 |
| 12 | 0.5000 | 0.1260 | 0.2470 | 0.0000 | OH=0.5200 |