data_[In6I6]
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 [P4bm]
_cell_length_a [8.2483]
_cell_length_b [8.2483]
_cell_length_c [19.6526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [InI]
_chemical_formula_sum '[In6 I6]'
_cell_volume [1337.0490]
_cell_formula_units_Z [6]
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  0.1474  0.6474  0.5043  1
  In  In1  2  0.0000  0.5000  0.3690  1
  I  I2  4  0.1682  0.3318  0.6058  1
  I  I3  2  0.0000  0.0000  0.4109  1
]