data_[Th12P6Se2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.9568]
_cell_length_b [4.1412]
_cell_length_c [8.2078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0732]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6P3SeS2]
_chemical_formula_sum '[Th12 P6 Se2 S4]'
_cell_volume [594.5276]
_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  4  0.0001  0.0000  0.7382  1
  Th  Th1  4  0.1657  0.5000  0.5854  1
  Th  Th2  4  0.1713  0.5000  0.0830  1
  P  P3  4  0.1648  0.0000  0.8326  1
  P  P4  2  0.0000  0.5000  0.5000  1
  Se  Se5  2  0.0000  0.5000  0.0000  1
  S  S6  4  0.1674  0.0000  0.3334  1
]