data_[Ba4Ga12Ir4]
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 [Ama2]
_cell_length_a [6.6488]
_cell_length_b [6.8722]
_cell_length_c [10.4111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [BaGa3Ir]
_chemical_formula_sum '[Ba4 Ga12 Ir4]'
_cell_volume [475.7050]
_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
[
  Ba  Ba0  4  0.2500  0.2020  0.5846  1.0
  Ga  Ga1  4  0.0000  0.0000  0.2962  1.0
  Ga  Ga2  4  0.0000  0.0000  0.8475  1.0
  Ga  Ga3  4  0.2500  0.1819  0.0239  1.0
  Ir  Ir4  4  0.2500  0.2512  0.2534  1.0
]