data_[Ba20Sr12Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [12.3642]
_cell_length_b [17.8071]
_cell_length_c [8.9515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba5Sr3Ir2]
_chemical_formula_sum '[Ba20 Sr12 Ir8]'
_cell_volume [1970.8586]
_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  8  0.0000  0.2399  0.2500  1
  Ba  Ba1  8  0.2372  0.1218  0.5000  1
  Ba  Ba2  4  0.0000  0.5000  0.2500  1
  Sr  Sr3  8  0.2367  0.1224  0.0000  1
  Sr  Sr4  4  0.0000  0.0000  0.2500  1
  Ir  Ir5  8  0.0002  0.1249  0.0000  1
]