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 [C2/m]
_cell_length_a [6.5023]
_cell_length_b [15.8634]
_cell_length_c [4.7345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8472]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaGa3Ir]
_chemical_formula_sum '[Ba4 Ga12 Ir4]'
_cell_volume [488.3007]
_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  0.0000  0.3664  0.5000  1.0
  Ga  Ga1  4  0.0000  0.0859  0.5000  1.0
  Ga  Ga2  4  0.2171  0.0000  0.9812  1.0
  Ga  Ga3  4  0.2500  0.2500  0.0000  1.0
  Ir  Ir4  4  0.0000  0.1411  0.0000  1.0
]