data_[In6I8]
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 [Cm]
_cell_length_a [18.5877]
_cell_length_b [5.3496]
_cell_length_c [19.1579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [In3I4]
_chemical_formula_sum '[In6 I8]'
_cell_volume [1905.0097]
_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  0.1236  0.5000  0.5963  1
  In  In1  2  0.2821  0.5000  0.4667  1
  In  In2  2  0.4659  0.0000  0.4944  1
  I  I3  2  0.1054  0.5000  0.4235  1
  I  I4  2  0.2263  0.0000  0.5801  1
  I  I5  2  0.3664  0.0000  0.3793  1
  I  I6  2  0.4531  0.5000  0.5598  1
]