data_[Th4Ga16Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ga  1.8100  1.3000  0.7600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.4356]
_cell_length_b [4.3611]
_cell_length_c [6.6262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Th(Ga2Ir)2]
_chemical_formula_sum '[Th4 Ga16 Ir8]'
_cell_volume [503.8466]
_cell_formula_units_Z [4]
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  0.1399  0.7500  0.5104  1
  Ga  Ga1  4  0.0353  0.2500  0.3349  1
  Ga  Ga2  4  0.0705  0.7500  0.9965  1
  Ga  Ga3  4  0.1848  0.2500  0.8195  1
  Ga  Ga4  4  0.1888  0.2500  0.2183  1
  Ir  Ir5  4  0.0376  0.2500  0.7418  1
  Ir  Ir6  4  0.2167  0.7500  0.0202  1
]