data_[Sn8Sb4S8I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3487]
_cell_length_b [14.4651]
_cell_length_c [16.0479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sn2SbS2I3]
_chemical_formula_sum '[Sn8 Sb4 S8 I12]'
_cell_volume [1009.4868]
_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  8  0.0000  0.1332  0.0207  1.0
  Sb  Sb1  4  0.0000  0.2041  0.7500  1.0
  S  S2  8  0.0000  0.2712  0.5854  1.0
  I  I3  8  0.0000  0.4327  0.1324  1.0
  I  I4  4  0.0000  0.1498  0.2500  1.0
]