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 [P2_1/c]
_cell_length_a [7.7550]
_cell_length_b [10.5029]
_cell_length_c [7.4022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnPbS3]
_chemical_formula_sum '[Sn4 Pb4 S12]'
_cell_volume [584.9500]
_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  0.3371  0.7050  0.5065  1.0
  Pb  Pb1  4  0.1049  0.0927  0.2618  1.0
  S  S2  4  0.0703  0.6679  0.9272  1.0
  S  S3  4  0.2221  0.0055  0.9259  1.0
  S  S4  4  0.4637  0.2175  0.6817  1.0
]