data_[Th12Si4Ir2Se6]
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
  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 [18.5303]
_cell_length_b [4.1792]
_cell_length_c [8.6239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0238]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6Si2IrSe3]
_chemical_formula_sum '[Th12 Si4 Ir2 Se6]'
_cell_volume [650.6654]
_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  4  0.0024  0.0000  0.2303  1
  Th  Th1  4  0.1612  0.5000  0.0914  1
  Th  Th2  4  0.1706  0.5000  0.5744  1
  Si  Si3  4  0.1660  0.0000  0.3338  1
  Ir  Ir4  2  0.0000  0.5000  0.0000  1
  Se  Se5  4  0.1694  0.0000  0.8335  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]