data_[In9I11]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [14.9318]
_cell_length_b [14.9318]
_cell_length_c [18.6542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [In9I11]
_chemical_formula_sum '[In9 I11]'
_cell_volume [3601.9041]
_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
[
  In  In0  6  0.1969  0.4791  0.5284  1
  In  In1  2  0.3333  0.6667  0.6158  1
  In  In2  1  0.0000  0.0000  0.4628  1
  I  I3  6  0.1472  0.8429  0.4511  1
  I  I4  3  0.0000  0.4876  0.5297  1
  I  I5  2  0.3333  0.6667  0.4199  1
]