data_[Ba4In6Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7342]
_cell_length_b [4.4166]
_cell_length_c [8.2588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1448]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2In3Ir2]
_chemical_formula_sum '[Ba4 In6 Ir4]'
_cell_volume [377.4060]
_cell_formula_units_Z [2]
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  0.1434  0.0000  0.7704  1.0
  In  In1  4  0.1468  0.5000  0.4396  1.0
  In  In2  2  0.0000  0.5000  0.0000  1.0
  Ir  Ir3  4  0.1234  0.0000  0.2082  1.0
]