data_[Th8Si16Ir48]
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
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.0381]
_cell_length_b [11.0381]
_cell_length_c [11.0381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Th(SiIr3)2]
_chemical_formula_sum '[Th8 Si16 Ir48]'
_cell_volume [1344.8760]
_cell_formula_units_Z [8]
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  0.0000  0.0000  0.5000  1
  Si  Si1  16  0.1250  0.1250  0.1250  1
  Ir  Ir2  48  0.0000  0.0000  0.2466  1
]