data_[Ba1Fe2Pb1Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Fe  1.8300  1.4000  0.8525
  Pb  2.3300  1.8000  1.1225
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.3676]
_cell_length_b [7.3676]
_cell_length_c [9.0066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [BaFe2PbCl8]
_chemical_formula_sum '[Ba1 Fe2 Pb1 Cl8]'
_cell_volume [423.3942]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1.0
  Fe  Fe1  2  0.3333  0.6667  0.3124  1.0
  Pb  Pb2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  6  0.1624  0.8376  0.2279  1.0
  Cl  Cl4  2  0.3333  0.6667  0.5589  1.0
]