data_NiPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPb3
_chemical_formula_sum   'Ni1 Pb3'
_cell_volume   100.3
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.69  0.69  0.66  1.0
  Pb  Pb2  1  0.0  0.0  0.38  1.0
  Pb  Pb3  1  0.69  0.69  0.11  1.0

data_NiPb3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiPb3
_chemical_formula_sum   'Ni2 Pb6'
_cell_volume   200.6
_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
  Ni  Ni0  2  0.0  0.0  0.0  1.0
  Pb  Pb1  2  0.0  0.0  0.38  1.0
  Pb  Pb2  2  0.19  0.5  0.11  1.0
  Pb  Pb3  2  0.19  0.5  0.66  1.0

Ni Pb Pb Pb
NiPb3 crystallizes in the monoclinic Cm space group. Ni(1) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(2), and one Pb(3) atom. The Ni(1)-Pb(1) bond length is 3.35 Å. The Ni(1)-Pb(2) bond length is 3.35 Å. The Ni(1)-Pb(3) bond length is 1.75 Å. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 8-coordinate geometry to one Ni(1), three equivalent Pb(2), and four equivalent Pb(1) atoms. There is one shorter (2.82 Å) and two longer (3.51 Å) Pb(1)-Pb(2) bond lengths. All Pb(1)-Pb(1) bond lengths are 3.38 Å. In the second Pb site, Pb(2) is bonded in a 11-coordinate geometry to one Ni(1), three equivalent Pb(1), three equivalent Pb(3), and four equivalent Pb(2) atoms. There is one shorter (2.82 Å) and two longer (3.51 Å) Pb(2)-Pb(3) bond lengths. All Pb(2)-Pb(2) bond lengths are 3.38 Å. In the third Pb site, Pb(3) is bonded in a distorted single-bond geometry to one Ni(1) and three equivalent Pb(2) atoms.