data_Nb2FePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.95
_cell_length_b   8.95
_cell_length_c   8.95
_cell_angle_alpha   20.19
_cell_angle_beta   20.19
_cell_angle_gamma   20.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FePb
_chemical_formula_sum   'Nb2 Fe1 Pb1'
_cell_volume   74.79
_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  0.0  0.0  0.99  1.0
  Nb  Nb2  1  0.0  0.0  0.59  1.0
  Fe  Fe0  1  0.0  0.0  0.83  1.0
  Pb  Pb3  1  0.0  0.0  0.35  1.0

data_Nb2FePb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.44
_cell_length_b   3.14
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   101.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2FePb
_chemical_formula_sum   'Nb4 Fe2 Pb2'
_cell_volume   149.59
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.41  1.0
  Nb  Nb1  2  -0.0  0.0  0.01  1.0
  Fe  Fe2  2  -0.0  0.0  0.17  1.0
  Pb  Pb3  2  0.0  0.0  0.65  1.0

Nb Nb Fe Pb
Nb Nb Fe Pb 0 2 o o o 1 3 o o o 1 2 o o o 