data_[Sn9I18]
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 [4.5802]
_cell_length_b [4.5802]
_cell_length_c [68.3652]
_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 '[Sn9 I18]'
_cell_volume [1242.0583]
_cell_formula_units_Z [9]
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  0.4444  1.0
  Sn  Sn1  3  0.0000  0.0000  0.0000  1.0
  I  I2  6  0.0000  0.0000  0.0840  1.0
  I  I3  6  0.0000  0.0000  0.1950  1.0
  I  I4  6  0.0000  0.0000  0.3062  1.0
]