data_[In2Sn4I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.0541]
_cell_length_b [9.2424]
_cell_length_c [9.3228]
_cell_angle_alpha [61.2340]
_cell_angle_beta [73.1501]
_cell_angle_gamma [89.3480]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [In(SnI2)2]
_chemical_formula_sum '[In2 Sn4 I8]'
_cell_volume [646.8276]
_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  0.0143  0.3424  0.6743  1.0
  Sn  Sn1  1  0.0000  0.0000  0.0000  1.0
  Sn  Sn2  1  0.5000  0.0000  0.0000  1.0
  Sn  Sn3  1  0.5000  0.0000  0.5000  1.0
  Sn  Sn4  1  0.5000  0.5000  0.5000  1.0
  I  I5  2  0.2797  0.2918  0.9046  1.0
  I  I6  2  0.2832  0.8155  0.8968  1.0
  I  I7  2  0.2866  0.7955  0.4099  1.0
  I  I8  2  0.3015  0.3051  0.3945  1.0
]