data_Fe2BPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.04
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   97.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2BPb
_chemical_formula_sum   'Fe2 B1 Pb1'
_cell_volume   59.64
_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
  Fe  Fe1  1  0.21  0.52  0.93  1.0
  Fe  Fe2  1  0.11  0.52  0.34  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.16  0.0  0.14  1.0

data_Fe2BPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.13
_cell_length_c   6.33
_cell_angle_alpha   97.35
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2BPb
_chemical_formula_sum   'Fe2 B1 Pb1'
_cell_volume   59.64
_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
  Fe  Fe0  1  0.48  0.79  0.07  1.0
  Fe  Fe1  1  0.48  0.89  0.66  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.84  0.86  1.0

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