data_BaFePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.6
_cell_length_c   6.58
_cell_angle_alpha   90.0
_cell_angle_beta   110.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFePb2
_chemical_formula_sum   'Ba1 Fe1 Pb2'
_cell_volume   139.1
_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  0.65  0.3  0.37  1.0
  Fe  Fe1  1  0.68  0.0  0.86  1.0
  Pb  Pb2  1  0.02  0.3  0.76  1.0
  Pb  Pb3  1  0.23  0.0  0.46  1.0

data_BaFePb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.6
_cell_length_b   4.89
_cell_length_c   6.58
_cell_angle_alpha   110.09
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFePb2
_chemical_formula_sum   'Ba1 Fe1 Pb2'
_cell_volume   139.1
_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  0.7  0.35  0.63  1.0
  Fe  Fe1  1  0.0  0.32  0.14  1.0
  Pb  Pb2  1  0.0  0.77  0.54  1.0
  Pb  Pb3  1  0.7  0.98  0.24  1.0

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