data_[Th24Si9Te12Ir3]
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
  Te  2.1000  1.4000  1.2933
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.6447]
_cell_length_b [8.6447]
_cell_length_c [22.0762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Th8Si3Te4Ir]
_chemical_formula_sum '[Th24 Si9 Te12 Ir3]'
_cell_volume [1428.7422]
_cell_formula_units_Z [3]
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  18  0.0091  0.5045  0.2367  1
  Th  Th1  6  0.0000  0.0000  0.2378  1
  Si  Si2  9  0.0000  0.5000  0.5000  1
  Te  Te3  9  0.0000  0.5000  0.0000  1
  Te  Te4  3  -0.0000  -0.0000  0.0000  1
  Ir  Ir5  3  0.0000  0.0000  0.5000  1
]