data_[Sn4Pt8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Pt  2.2800  1.3500  0.8050
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [14.7233]
_cell_length_b [7.8625]
_cell_length_c [5.2554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SnPt2S3]
_chemical_formula_sum '[Sn4 Pt8 S12]'
_cell_volume [608.3756]
_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  0.0000  0.3411  0.3497  1
  Pt  Pt1  8  0.2284  0.0628  0.0203  1
  S  S2  8  0.1876  0.2038  0.3886  1
  S  S3  4  0.0000  0.3355  0.8496  1
]