data_[Ba8Pr4Pb4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pr  1.1300  1.8500  1.0600
  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 [4.4960]
_cell_length_b [18.9619]
_cell_length_c [13.6095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2PrPbSe5]
_chemical_formula_sum '[Ba8 Pr4 Pb4 Se20]'
_cell_volume [1160.2391]
_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  0.6855  1
  Ba  Ba1  4  0.0000  0.1383  0.3087  1
  Pr  Pr2  4  0.0000  0.2116  0.0144  1
  Pb  Pb3  4  0.0000  0.4675  0.4540  1
  Se  Se4  4  0.0000  0.0525  0.0767  1
  Se  Se5  4  0.0000  0.2854  0.6586  1
  Se  Se6  4  0.0000  0.3193  0.3688  1
  Se  Se7  4  0.0000  0.3651  0.9986  1
  Se  Se8  4  0.0000  0.4896  0.7587  1
]