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 [P1]
_cell_length_a [7.1324]
_cell_length_b [14.5524]
_cell_length_c [20.1359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.7073]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [In3I4]
_chemical_formula_sum '[In6 I8]'
_cell_volume [2089.8312]
_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  1  0.1644  0.1056  0.5134  1
  In  In1  1  0.3629  0.6795  0.5610  1
  In  In2  1  0.5262  0.2632  0.5534  1
  In  In3  1  0.5688  0.0016  0.3890  1
  In  In4  1  0.8644  0.5192  0.5324  1
  In  In5  1  0.9211  0.8494  0.5250  1
  I  I6  1  0.0068  0.3472  0.5629  1
  I  I7  1  0.0585  0.6195  0.4378  1
  I  I8  1  0.0756  0.9686  0.3982  1
  I  I9  1  0.4064  0.2193  0.4064  1
  I  I10  1  0.5088  0.4842  0.4835  1
  I  I11  1  0.5675  0.7806  0.4447  1
  I  I12  1  0.6404  0.0345  0.5484  1
  I  I13  1  0.8282  0.6276  0.6441  1
]