data_[Sn6I12]
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 [P4bm]
_cell_length_a [12.1848]
_cell_length_b [12.1848]
_cell_length_c [21.1457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [SnI2]
_chemical_formula_sum '[Sn6 I12]'
_cell_volume [3139.5106]
_cell_formula_units_Z [6]
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  4  0.0842  0.4158  0.2937  1
  Sn  Sn1  2  0.0000  0.5000  0.5811  1
  I  I2  8  0.0001  0.2632  0.5833  1
  I  I3  2  0.0000  0.0000  0.5843  1
  I  I4  2  0.0000  0.5000  0.4138  1
]