data_[Sn4Pb4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0663]
_cell_length_b [3.8548]
_cell_length_c [14.4328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnPbS3]
_chemical_formula_sum '[Sn4 Pb4 S12]'
_cell_volume [504.4135]
_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  0.1637  0.2500  0.9489  1.0
  Pb  Pb1  4  0.0109  0.2500  0.3312  1.0
  S  S2  4  0.0183  0.2500  0.1034  1.0
  S  S3  4  0.1648  0.2500  0.5052  1.0
  S  S4  4  0.2205  0.7500  0.2903  1.0
]