data_[Th4Bi4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4043]
_cell_length_b [4.0698]
_cell_length_c [12.0155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4115]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ThBiSe3]
_chemical_formula_sum '[Th4 Bi4 Se12]'
_cell_volume [574.0762]
_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  4  0.1513  0.5000  0.5701  1
  Bi  Bi1  4  0.0757  0.5000  0.9364  1
  Se  Se2  4  0.0332  0.0000  0.6526  1
  Se  Se3  4  0.1767  0.5000  0.3419  1
  Se  Se4  4  0.2156  0.0000  0.1112  1
]