data_[Th12Si2Se4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Si  1.9000  1.1000  0.5400
  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 [7.1931]
_cell_length_b [12.4222]
_cell_length_c [7.1445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6SiSe2S3]
_chemical_formula_sum '[Th12 Si2 Se4 S6]'
_cell_volume [601.7423]
_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  8  0.2497  0.3370  0.7376  1
  Th  Th1  4  0.2380  0.0000  0.7372  1
  Si  Si2  2  0.0000  0.0000  0.0000  1
  Se  Se3  4  0.0000  0.3334  0.0000  1
  S  S4  4  0.0000  0.1674  0.5000  1
  S  S5  2  0.0000  0.5000  0.5000  1
]