# generated using pymatgen
data_ThGeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96830389
_cell_length_b   3.96830376
_cell_length_c   9.02173541
_cell_angle_alpha   102.70491701
_cell_angle_beta   102.70491862
_cell_angle_gamma   90.00002368
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThGeS
_chemical_formula_sum   'Th2 Ge2 S2'
_cell_volume   135.02267056
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Th  Th0  1  0.86111677  0.86111677  0.72223355  1.0
  Th  Th1  1  0.13888323  0.13888323  0.27776645  1.0
  Ge  Ge2  1  0.50000000  0.00000000  -0.00000000  1.0
  Ge  Ge3  1  -0.00000000  0.50000000  -0.00000000  1.0
  S  S4  1  0.68770902  0.68770902  0.37541604  1.0
  S  S5  1  0.31229098  0.31229098  0.62458396  1.0