data_[Ba8Cd1Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cd  1.6900  1.5500  1.0900
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [10.3897]
_cell_length_b [10.3897]
_cell_length_c [6.5402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba8CdIr2]
_chemical_formula_sum '[Ba8 Cd1 Ir2]'
_cell_volume [611.4014]
_cell_formula_units_Z [1]
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  6  0.1729  0.3458  0.7452  1
  Ba  Ba1  2  0.3333  0.6667  0.2485  1
  Cd  Cd2  1  0.0000  0.0000  0.0000  1
  Ir  Ir3  2  0.3333  0.6667  0.7661  1
]