data_[Ba16Ga24Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ga  1.8100  1.3000  0.7600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [9.1780]
_cell_length_b [9.9332]
_cell_length_c [14.9525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ba2Ga3Ir]
_chemical_formula_sum '[Ba16 Ga24 Ir8]'
_cell_volume [1363.1844]
_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
[
  Ba  Ba0  8  0.0000  0.2371  0.5000  1.0
  Ba  Ba1  8  0.2500  0.2500  0.2500  1.0
  Ga  Ga2  16  0.2494  0.0000  0.4122  1.0
  Ga  Ga3  8  0.0000  0.0000  0.1779  1.0
  Ir  Ir4  8  0.0000  0.0000  0.3437  1.0
]