data_[Sn6S8]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0675]
_cell_length_b [3.8406]
_cell_length_c [6.8496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn3S4]
_chemical_formula_sum '[Sn6 S8]'
_cell_volume [363.9831]
_cell_formula_units_Z [2]
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  0.2369  0.5000  0.7435  1.0
  Sn  Sn1  2  0.0000  0.0000  0.0000  1.0
  S  S2  4  0.0986  0.5000  0.2545  1.0
  S  S3  4  0.1380  0.0000  0.8383  1.0
]