Table 2 xyz file format for molecular structure and properties. The coordinate lines are shown in this format: atom, x position, y position, z position, charge.

From: QM-sym, a symmetrized quantum chemistry database of 135 kilo molecules

Line Content
1 Number of atoms Nna (+1)
2 Properties of molecule
3, …, 2 + na Coordinates of atoms in the first subgroup
3 + na, …, 2 + 2na Coordinates of atoms in the second subgroup
3 + (N − 1)na, …, 2 + Nna Coordinates of atoms in the last subgroup
(3 + Nna to end) (Coordinates of atom on rotation axes)