| Formula | Nb21S8 |
| Reduced formula | Nb21S8 |
| Stoichiometry | A8B21 |
| Number of species | 2 |
| Number of atoms | 29 |
| Unique ID | S8Nb21 |
| Unit cell volume [Å3] | 483.037 |
| Heat of formation [eV/atom] | -0.614 |
| Energy [eV] | -267.283 |
| Maximum force [eV/Å] | 0.150 |
| Maximum stress component [eV/Å3] | 0.015 |