data_[K8Pb4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [15.0744]
_cell_length_b [8.8512]
_cell_length_c [6.5270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2PbS3]
_chemical_formula_sum '[K8 Pb4 S12]'
_cell_volume [870.8754]
_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
[
  K  K0  8  0.1634  0.3403  0.9968  1.0
  Pb  Pb1  4  0.0000  0.1634  0.5446  1.0
  S  S2  8  0.1412  0.2985  0.4889  1.0
  S  S3  4  0.0000  0.1167  0.9421  1.0
]