| Lattice parameter | a = 15.629 (3) Å | a' = a・√3 = 27.070 (9) Å | a' = a・√13 = 56.351 (9) Å | |||
| Atoms | Site | Occupation | Site | Occupation | Site | Occupation |
| Bi (1) | 6c | 1 | 3 × 6c | 3 × 1 | 12 × 6c | 12 × 0.99 |
| Bi (1)' | 6c | 1 | ||||
| Bi (2) + Bi (2)' | 6c | 1 | 3 × 6c | 3 × 1 | 13 × 6c | 13 × 1 |
| Bi (3) | 2a | 1/3 | 2a | 0 | 2a | 0 |
| 2b | 1 | 12 × 6c | 12 × 0.767 | |||
| S (1) | 6c | 1 | 3 × 6c | 3 × 1 | 13 × 6c | 1 |
| S (2) | 6c | 1 | 3 × 6c | 3 × 1 | 13 × 6c | 1 |
| S (3) | 6c | 1 | 3 × 6c | 3 × 1 | 13 × 6c | 1 |
| S (4) |
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| 2b | 0.86 |
| I | 2b | 1 | 6c | 1 | 12 × 6c | 12 × 0.936 |
| Z = 2 | Bi19/3S9I | Bi19S27I3 | Bi5−x (Bi2S3)39I12S | |||