data_[Th12As2Ir4S6]
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
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.1547]
_cell_length_b [4.0845]
_cell_length_c [8.4703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7501]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6AsIr2S3]
_chemical_formula_sum '[Th12 As2 Ir4 S6]'
_cell_volume [612.6084]
_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  0.0041  0.0000  0.2571  1
  Th  Th1  4  0.1699  0.5000  0.5674  1
  Th  Th2  4  0.1706  0.5000  0.0928  1
  As  As3  2  0.0000  0.5000  0.0000  1
  Ir  Ir4  4  0.1672  0.0000  0.3284  1
  S  S5  4  0.1605  0.0000  0.8298  1
  S  S6  2  0.0000  0.5000  0.5000  1
]