data_NbFePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   149.87
_cell_angle_beta   149.87
_cell_angle_gamma   43.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFePb
_chemical_formula_sum   'Nb1 Fe1 Pb1'
_cell_volume   54.69
_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  0.11  1.0
  Fe  Fe0  1  0.0  0.0  0.93  1.0
  Pb  Pb2  1  0.0  0.0  0.34  1.0

data_NbFePb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   6.01
_cell_angle_alpha   90.0
_cell_angle_beta   111.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbFePb
_chemical_formula_sum   'Nb2 Fe2 Pb2'
_cell_volume   109.38
_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  0.11  0.0  0.11  1.0
  Fe  Fe1  2  0.43  0.5  0.93  1.0
  Pb  Pb2  2  0.34  0.0  0.34  1.0

Nb Fe Pb
Nb Fe Pb 0 1 o o - 0 2 o o o 