data_[Th6Ga8Ir4]
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 [C2/m]
_cell_length_a [11.1306]
_cell_length_b [4.4023]
_cell_length_c [8.5937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th3(Ga2Ir)2]
_chemical_formula_sum '[Th6 Ga8 Ir4]'
_cell_volume [389.2942]
_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  0.1828  0.5000  0.6383  1
  Th  Th1  2  0.0000  0.0000  0.0000  1
  Ga  Ga2  4  0.0175  0.0000  0.3570  1
  Ga  Ga3  4  0.2431  0.5000  0.0807  1
  Ir  Ir4  4  0.1068  0.5000  0.2723  1
]