data_[Ba8Sb4Pb4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sb  2.0500  1.4500  0.8300
  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 [4.5403]
_cell_length_b [18.5648]
_cell_length_c [12.8424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SbPbS5]
_chemical_formula_sum '[Ba8 Sb4 Pb4 S20]'
_cell_volume [1082.4905]
_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
[
  Ba  Ba0  4  0.0000  0.1194  0.6825  1.0
  Ba  Ba1  4  0.0000  0.1337  0.3309  1.0
  Sb  Sb2  4  0.0000  0.4522  0.4342  1.0
  Pb  Pb3  4  0.0000  0.2104  0.0416  1.0
  S  S4  4  0.0000  0.0249  0.0087  1.0
  S  S5  4  0.0000  0.2895  0.6839  1.0
  S  S6  4  0.0000  0.3308  0.3655  1.0
  S  S7  4  0.0000  0.3536  0.0099  1.0
  S  S8  4  0.0000  0.4901  0.7669  1.0
]