data_[Sn2S1I2]
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 [P1]
_cell_length_a [3.9826]
_cell_length_b [6.4326]
_cell_length_c [20.3505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [107.5944]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sn2SI2]
_chemical_formula_sum '[Sn2 S1 I2]'
_cell_volume [496.9571]
_cell_formula_units_Z [1]
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  1  0.3361  0.8448  0.6170  1
  Sn  Sn1  1  0.4816  0.1695  0.4655  1
  S  S2  1  0.9612  0.1008  0.5844  1
  I  I3  1  0.2410  0.6634  0.4791  1
  I  I4  1  0.9683  0.1322  0.3540  1
]