data_[Sn12I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5820]
_cell_length_b [4.5820]
_cell_length_c [90.6948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SnI2]
_chemical_formula_sum '[Sn12 I24]'
_cell_volume [1649.0041]
_cell_formula_units_Z [12]
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
[
  Sn  Sn0  6  0.0000  0.0000  0.0833  1.0
  Sn  Sn1  3  -0.0000  -0.0000  0.5000  1.0
  Sn  Sn2  3  0.0000  0.0000  0.0000  1.0
  I  I3  6  0.0000  0.0000  0.1871  1.0
  I  I4  6  0.0000  0.0000  0.2705  1.0
  I  I5  6  0.0000  0.0000  0.3538  1.0
  I  I6  6  0.0000  0.0000  0.4371  1.0
]