data_[Si2Pb4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3634]
_cell_length_b [7.0453]
_cell_length_c [8.9216]
_cell_angle_alpha [66.9884]
_cell_angle_beta [70.9504]
_cell_angle_gamma [66.9810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SiPb2S3]
_chemical_formula_sum '[Si2 Pb4 S6]'
_cell_volume [331.6476]
_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
[
  Si  Si0  2  0.1228  0.4014  0.3653  1
  Pb  Pb1  2  0.2571  0.9177  0.7276  1
  Pb  Pb2  2  0.3934  0.3811  0.8696  1
  S  S3  2  0.1549  0.6024  0.1114  1
  S  S4  2  0.2431  0.5150  0.5062  1
  S  S5  2  0.2750  0.0703  0.3767  1
]