data_[Ba16Ir24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [10.1008]
_cell_length_b [16.2467]
_cell_length_c [6.2802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ba2Ir3]
_chemical_formula_sum '[Ba16 Ir24]'
_cell_volume [1030.6116]
_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  16  0.0866  0.2952  0.6449  1.0
  Ir  Ir1  16  0.0930  0.3744  0.1741  1.0
  Ir  Ir2  8  0.0000  0.0000  0.8620  1.0
]