data_[Th12As4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6092]
_cell_length_b [12.3720]
_cell_length_c [7.5931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th3AsSe3]
_chemical_formula_sum '[Th12 As4 Se12]'
_cell_volume [806.6811]
_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  8  0.1477  0.3461  0.3146  1
  Th  Th1  4  0.0568  0.0000  0.2237  1
  As  As2  4  0.2338  0.5000  0.0661  1
  Se  Se3  4  0.0000  0.1629  0.5000  1
  Se  Se4  4  0.0000  0.2197  0.0000  1
  Se  Se5  4  0.1274  0.5000  0.6369  1
]