data_[Th12Ir4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3565]
_cell_length_b [12.6416]
_cell_length_c [7.4290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th3IrSe2]
_chemical_formula_sum '[Th12 Ir4 Se8]'
_cell_volume [652.1662]
_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  0.2459  0.3228  0.7701  1
  Th  Th1  4  0.2221  0.5000  0.2255  1
  Ir  Ir2  4  0.0000  0.3327  0.0000  1
  Se  Se3  4  0.0000  0.1563  0.5000  1
  Se  Se4  2  0.0000  0.0000  0.0000  1
  Se  Se5  2  0.0000  0.5000  0.5000  1
]