data_[In12Ir4I4]
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 [Cmmm]
_cell_length_a [7.1846]
_cell_length_b [14.3148]
_cell_length_c [5.3621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [In3IrI]
_chemical_formula_sum '[In12 Ir4 I4]'
_cell_volume [551.4746]
_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
[
  In  In0  4  0.0000  0.1219  0.0000  1.0
  In  In1  4  0.1974  0.5000  0.5000  1.0
  In  In2  4  0.2500  0.2500  0.5000  1.0
  Ir  Ir3  4  0.0000  0.1116  0.5000  1.0
  I  I4  4  0.0000  0.3614  0.0000  1.0
]