data_[Ba2Ga6Ir2]
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 [P-1]
_cell_length_a [4.9809]
_cell_length_b [6.9645]
_cell_length_c [7.5030]
_cell_angle_alpha [77.0808]
_cell_angle_beta [77.2774]
_cell_angle_gamma [89.4976]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaGa3Ir]
_chemical_formula_sum '[Ba2 Ga6 Ir2]'
_cell_volume [247.2329]
_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
[
  Ba  Ba0  2  0.1247  0.3241  0.2349  1.0
  Ga  Ga1  2  0.0713  0.1952  0.7390  1.0
  Ga  Ga2  2  0.3011  0.9040  0.9589  1.0
  Ga  Ga3  1  0.5000  0.0000  0.5000  1.0
  Ga  Ga4  1  0.5000  0.5000  0.5000  1.0
  Ir  Ir5  2  0.4121  0.8016  0.2959  1.0
]