data_[Ba8La4Pb4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  La  1.1000  1.9500  1.1720
  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 [4.4855]
_cell_length_b [19.0479]
_cell_length_c [13.6801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2LaPbSe5]
_chemical_formula_sum '[Ba8 La4 Pb4 Se20]'
_cell_volume [1168.8293]
_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  0.1136  0.6861  1.0
  Ba  Ba1  4  0.0000  0.1379  0.3084  1.0
  La  La2  4  0.0000  0.2111  0.0138  1.0
  Pb  Pb3  4  0.0000  0.4694  0.4546  1.0
  Se  Se4  4  0.0000  0.0510  0.0779  1.0
  Se  Se5  4  0.0000  0.2854  0.6586  1.0
  Se  Se6  4  0.0000  0.3197  0.3683  1.0
  Se  Se7  4  0.0000  0.3659  0.9986  1.0
  Se  Se8  4  0.0000  0.4895  0.7577  1.0
]