data_[Ba12In8Ir4]
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/c]
_cell_length_a [11.0810]
_cell_length_b [12.0611]
_cell_length_c [7.0732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3In2Ir]
_chemical_formula_sum '[Ba12 In8 Ir4]'
_cell_volume [874.7447]
_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  0.1745  0.1169  0.5606  1
  Ba  Ba1  4  0.0000  0.4235  0.7500  1
  In  In2  8  0.1458  0.1939  0.0545  1
  Ir  Ir3  4  0.0000  0.2969  0.2500  1
]