data_[Ba5Fe5Pb1]
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
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [6.0253]
_cell_length_b [6.0253]
_cell_length_c [10.6975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ba5Fe5Pb]
_chemical_formula_sum '[Ba5 Fe5 Pb1]'
_cell_volume [336.3364]
_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  2  0.0000  0.0000  0.2127  1
  Ba  Ba1  2  0.6667  0.3333  0.6616  1
  Ba  Ba2  1  0.3333  0.6667  0.0000  1
  Fe  Fe3  3  0.1338  0.2677  0.5000  1
  Fe  Fe4  2  0.3333  0.6667  0.3866  1
  Pb  Pb5  1  0.6667  0.3333  0.0000  1
]