data_[In2Ir2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ir  2.2000  1.3500  0.7650
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.2709]
_cell_length_b [12.5853]
_cell_length_c [7.4102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2576]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [InIrI6]
_chemical_formula_sum '[In2 Ir2 I12]'
_cell_volume [643.9406]
_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
[
  In  In0  2  0.0000  0.1665  0.0000  1
  Ir  Ir1  2  0.0000  0.8335  0.0000  1
  I  I2  4  0.2149  0.9853  0.2263  1
  I  I3  4  0.2269  0.6847  0.2246  1
  I  I4  4  0.2298  0.8300  0.7771  1
]