# generated using pymatgen
data_ThS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30612083
_cell_length_b   7.28851418
_cell_length_c   8.64238571
_cell_angle_alpha   89.99998771
_cell_angle_beta   89.99998122
_cell_angle_gamma   89.99999963
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThS2
_chemical_formula_sum   'Th4 S8'
_cell_volume   271.24320043
_cell_formula_units_Z   4
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  0.75000022  0.75058931  0.88269252  1.0
  Th  Th1  1  0.24999976  0.24941039  0.11730774  1.0
  Th  Th2  1  0.74999982  0.25058931  0.61730715  1.0
  Th  Th3  1  0.25000023  0.74940982  0.38269292  1.0
  S  S4  1  0.74999995  0.13952923  0.92935357  1.0
  S  S5  1  0.25000001  0.86046613  0.07064958  1.0
  S  S6  1  0.75000001  0.63952936  0.57064625  1.0
  S  S7  1  0.25000000  0.36046561  0.42935102  1.0
  S  S8  1  0.75000008  0.02795910  0.33522123  1.0
  S  S9  1  0.24999994  0.97204604  0.66477954  1.0
  S  S10  1  0.74999993  0.52795995  0.16477891  1.0
  S  S11  1  0.25000006  0.47204575  0.83522057  1.0