data_[In12Sn4I24]
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 [Cmc2_1]
_cell_length_a [13.4684]
_cell_length_b [16.5396]
_cell_length_c [8.2292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [In3SnI6]
_chemical_formula_sum '[In12 Sn4 I24]'
_cell_volume [1833.1625]
_cell_formula_units_Z [4]
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  8  0.1711  0.1229  0.5410  1.0
  In  In1  4  0.0000  0.4556  0.4595  1.0
  Sn  Sn2  4  0.0000  0.1574  0.0592  1.0
  I  I3  8  0.1664  0.4885  0.7188  1.0
  I  I4  8  0.1667  0.2353  0.8892  1.0
  I  I5  4  0.0000  0.0192  0.8049  1.0
  I  I6  4  0.0000  0.2760  0.3931  1.0
]