data_NbFePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   6.54
_cell_angle_alpha   151.51
_cell_angle_beta   137.35
_cell_angle_gamma   52.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFePb2
_chemical_formula_sum   'Nb1 Fe1 Pb2'
_cell_volume   89.85
_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  0.61  0.0  0.75  1.0
  Fe  Fe0  1  0.0  0.0  0.45  1.0
  Pb  Pb2  1  0.0  0.0  0.73  1.0
  Pb  Pb3  1  0.0  0.38  0.56  1.0

data_NbFePb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.75
_cell_length_c   6.54
_cell_angle_alpha   111.32
_cell_angle_beta   104.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFePb2
_chemical_formula_sum   'Nb1 Fe1 Pb2'
_cell_volume   89.85
_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  0.0  0.75  0.14  1.0
  Fe  Fe1  1  0.0  0.45  0.45  1.0
  Pb  Pb2  1  0.0  0.73  0.73  1.0
  Pb  Pb3  1  0.62  0.19  0.19  1.0

Nb Fe Pb Pb
Nb Fe Pb Pb 0 3 o o o 0 3 + - o 0 3 + o + 0 1 o o o 0 2 + o o 1 3 o o o 1 2 o o o 
NbFePb2 crystallizes in the triclinic P1 space group. Nb(1) is bonded in a 6-coordinate geometry to one Fe(1), one Pb(1), and four equivalent Pb(2) atoms. The Nb(1)-Fe(1) bond length is 2.87 Å. The Nb(1)-Pb(1) bond length is 2.67 Å. There are a spread of Nb(1)-Pb(2) bond distances ranging from 2.36-3.40 Å. Fe(1) is bonded in a distorted bent 150 degrees geometry to one Nb(1), one Pb(1), and one Pb(2) atom. The Fe(1)-Pb(1) bond length is 1.80 Å. The Fe(1)-Pb(2) bond length is 1.87 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 2-coordinate geometry to one Nb(1) and one Fe(1) atom. In the second Pb site, Pb(2) is bonded in a 2-coordinate geometry to four equivalent Nb(1) and one Fe(1) atom.