data_[Ba8Bi4Pb4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Bi  2.0200  1.6000  1.0350
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4599]
_cell_length_b [19.3256]
_cell_length_c [13.5437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2BiPbSe5]
_chemical_formula_sum '[Ba8 Bi4 Pb4 Se20]'
_cell_volume [1167.3326]
_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  0.1123  0.6819  1.0
  Ba  Ba1  4  0.0000  0.1342  0.3080  1.0
  Bi  Bi2  4  0.0000  0.2175  0.0187  1.0
  Pb  Pb3  4  0.0000  0.4492  0.4509  1.0
  Se  Se4  4  0.0000  0.0502  0.0791  1.0
  Se  Se5  4  0.0000  0.2813  0.6616  1.0
  Se  Se6  4  0.0000  0.3120  0.3653  1.0
  Se  Se7  4  0.0000  0.3607  0.9973  1.0
  Se  Se8  4  0.0000  0.4919  0.7610  1.0
]