data_Nb2FePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   132.19
_cell_angle_beta   132.19
_cell_angle_gamma   69.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FePb
_chemical_formula_sum   'Nb2 Fe1 Pb1'
_cell_volume   68.57
_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
  Nb  Nb1  1  0.04  0.0  0.06  1.0
  Nb  Nb2  1  0.0  0.0  0.12  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.04  0.06  1.0

data_Nb2FePb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   5.03
_cell_angle_alpha   113.9
_cell_angle_beta   113.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FePb
_chemical_formula_sum   'Nb2 Fe1 Pb1'
_cell_volume   68.57
_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
  Nb  Nb0  1  0.88  0.0  0.88  1.0
  Nb  Nb1  1  0.94  0.0  0.98  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.98  0.04  0.98  1.0

Nb Nb Fe Pb