data_[Ba2Si2Pb2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.1014]
_cell_length_b [7.0651]
_cell_length_c [8.8645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0915]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaSiPbSe4]
_chemical_formula_sum '[Ba2 Si2 Pb2 Se8]'
_cell_volume [422.7611]
_cell_formula_units_Z [2]
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  2  0.2685  0.7500  0.0666  1.0
  Si  Si1  2  0.2120  0.2500  0.3059  1.0
  Pb  Pb2  2  0.2457  0.7500  0.5478  1.0
  Se  Se3  4  0.0050  0.5048  0.2528  1.0
  Se  Se4  2  0.3993  0.2500  0.5675  1.0
  Se  Se5  2  0.4036  0.2500  0.1382  1.0
]