data_[In2I3]
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 [P1]
_cell_length_a [9.0505]
_cell_length_b [17.2616]
_cell_length_c [17.2616]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [In2I3]
_chemical_formula_sum '[In2 I3]'
_cell_volume [2335.4223]
_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  1  0.0006  0.5409  0.5101  1
  In  In1  1  0.4301  0.4170  0.4538  1
  I  I2  1  0.0748  0.3535  0.3942  1
  I  I3  1  0.3034  0.6069  0.5801  1
  I  I4  1  0.6910  0.5818  0.5618  1
]