data_[Th6Te2Ir2S2]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.5958]
_cell_length_b [4.2972]
_cell_length_c [9.5868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Th3TeIrS]
_chemical_formula_sum '[Th6 Te2 Ir2 S2]'
_cell_volume [347.7604]
_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  2  0.1147  0.7500  0.8905  1
  Th  Th1  2  0.2484  0.2500  0.5331  1
  Th  Th2  2  0.4636  0.2500  0.1602  1
  Te  Te3  2  0.2061  0.7500  0.2525  1
  Ir  Ir4  2  0.3228  0.2500  0.8619  1
  S  S5  2  0.0772  0.7500  0.6032  1
]