data_[Ba8Sn4Pb4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [Cmc2_1]
_cell_length_a [4.2189]
_cell_length_b [19.0534]
_cell_length_c [13.1851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SnPbS5]
_chemical_formula_sum '[Ba8 Sn4 Pb4 S20]'
_cell_volume [1059.8661]
_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  0.1193  0.6802  1
  Ba  Ba1  4  0.0000  0.1347  0.3271  1
  Sn  Sn2  4  0.0000  0.4471  0.4259  1
  Pb  Pb3  4  0.0000  0.2124  0.0387  1
  S  S4  4  0.0000  0.0283  0.0274  1
  S  S5  4  0.0000  0.2863  0.6842  1
  S  S6  4  0.0000  0.3284  0.3644  1
  S  S7  4  0.0000  0.3537  0.0076  1
  S  S8  4  0.0000  0.4902  0.7685  1
]