data_[Sn6Pb2S8]
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 [Pmn2_1]
_cell_length_a [7.7579]
_cell_length_b [11.4087]
_cell_length_c [5.9122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Sn3PbS4]
_chemical_formula_sum '[Sn6 Pb2 S8]'
_cell_volume [523.2789]
_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  0.2470  0.3423  0.9569  1.0
  Sn  Sn1  2  0.0000  0.1566  0.4537  1.0
  Pb  Pb2  2  0.0000  0.8538  0.9413  1.0
  S  S3  4  0.2446  0.3104  0.4169  1.0
  S  S4  2  0.0000  0.1841  0.9165  1.0
  S  S5  2  0.0000  0.8098  0.4256  1.0
]