data_[Sn6Pb4S16]
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 [C2/m]
_cell_length_a [14.4066]
_cell_length_b [7.6063]
_cell_length_c [6.6470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5645]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn3(PbS4)2]
_chemical_formula_sum '[Sn6 Pb4 S16]'
_cell_volume [690.4844]
_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  0.0000  0.2585  0.0000  1.0
  Sn  Sn1  2  0.0000  0.0000  0.5000  1.0
  Pb  Pb2  4  0.2246  0.5000  0.6585  1.0
  S  S3  8  0.1074  0.2298  0.3947  1.0
  S  S4  4  0.1038  0.0000  0.9040  1.0
  S  S5  4  0.1170  0.5000  0.9669  1.0
]