data_[In4Fe2I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Fe  1.8300  1.4000  0.8525
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5180]
_cell_length_b [11.0825]
_cell_length_c [7.1384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [In2FeI8]
_chemical_formula_sum '[In4 Fe2 I16]'
_cell_volume [1055.0600]
_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  4  0.1848  0.0000  0.6298  1.0
  Fe  Fe1  2  0.0000  0.0000  0.0000  1.0
  I  I2  8  0.0719  0.1718  0.7986  1.0
  I  I3  4  0.1148  0.5000  0.2383  1.0
  I  I4  4  0.1763  0.0000  0.2331  1.0
]