data_Ba2FePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.96
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   92.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FePb
_chemical_formula_sum   'Ba2 Fe1 Pb1'
_cell_volume   132.86
_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  0.84  0.98  0.73  1.0
  Ba  Ba1  1  0.77  0.98  0.85  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.85  0.0  0.29  1.0

data_Ba2FePb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.96
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   92.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FePb
_chemical_formula_sum   'Ba2 Fe1 Pb1'
_cell_volume   132.86
_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  0.77  0.98  0.85  1.0
  Ba  Ba1  1  0.84  0.98  0.73  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.85  0.0  0.29  1.0

Ba Ba Fe Pb
Ba Ba Fe Pb 0 1 o o o 1 2 + + + 2 3 - o o 