data_[Sn8S4I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3181]
_cell_length_b [6.4840]
_cell_length_c [10.0279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5986]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn2SI2]
_chemical_formula_sum '[Sn8 S4 I8]'
_cell_volume [801.3419]
_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
[
  Sn  Sn0  4  0.0444  0.5000  0.8384  1
  Sn  Sn1  4  0.1865  0.0000  0.6064  1
  S  S2  4  0.1282  0.5000  0.1429  1
  I  I3  4  0.0690  0.0000  0.8034  1
  I  I4  4  0.1710  0.5000  0.5656  1
]