data_[Th12Te6Ir4Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Te  2.1000  1.4000  1.2933
  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 [7.4776]
_cell_length_b [12.9129]
_cell_length_c [7.8349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6Te3Ir2Se]
_chemical_formula_sum '[Th12 Te6 Ir4 Se2]'
_cell_volume [717.5909]
_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  0.2483  0.1781  0.2090  1
  Th  Th1  4  0.2132  0.5000  0.2065  1
  Te  Te2  4  0.0000  0.1577  0.5000  1
  Te  Te3  2  0.0000  0.5000  0.5000  1
  Ir  Ir4  4  0.0000  0.3326  0.0000  1
  Se  Se5  2  0.0000  0.0000  0.0000  1
]