data_[Sn8Te4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.0899]
_cell_length_b [12.8248]
_cell_length_c [7.3546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Sn2TeS2]
_chemical_formula_sum '[Sn8 Te4 S8]'
_cell_volume [677.2573]
_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  0.1747  0.2774  0.8160  1
  Sn  Sn1  4  0.3531  0.4620  0.1753  1
  Te  Te2  4  0.0955  0.1014  0.4717  1
  S  S3  4  0.1007  0.4792  0.8136  1
  S  S4  4  0.3094  0.2726  0.2233  1
]