data_[Pb4Se4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8076]
_cell_length_b [3.7853]
_cell_length_c [13.8864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PbSeS3]
_chemical_formula_sum '[Pb4 Se4 S12]'
_cell_volume [462.9624]
_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
[
  Pb  Pb0  4  0.0156  0.2500  0.6636  1
  Se  Se1  4  0.1625  0.7500  0.9369  1
  S  S2  4  0.0112  0.7500  0.1137  1
  S  S3  4  0.1695  0.7500  0.5063  1
  S  S4  4  0.2143  0.2500  0.2872  1
]