data_Ni4PPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni4PPb
_chemical_formula_sum   'Ni4 P1 Pb1'
_cell_volume   82.34
_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  0.58  0.58  0.32  1.0
  Ni  Ni1  1  0.58  0.32  0.58  1.0
  Ni  Ni2  1  0.32  0.58  0.58  1.0
  Ni  Ni3  1  0.32  0.32  0.32  1.0
  P  P4  1  0.0  0.0  0.0  1.0
  Pb  Pb5  1  0.73  0.73  0.73  1.0

data_Ni4PPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   11.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ni4PPb
_chemical_formula_sum   'Ni12 P3 Pb3'
_cell_volume   247.03
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.17  0.09  0.5  1.0
  Ni  Ni1  3  0.0  0.0  0.68  1.0
  P  P2  3  0.0  0.0  0.0  1.0
  Pb  Pb3  3  0.0  0.0  0.27  1.0

Ni Ni Ni Ni P Pb
Ni Ni Ni Ni P Pb 0 1 o o o 0 2 o o o 0 3 o o o 0 4 + + o 0 4 + o o 0 4 o + o 0 5 o o o 0 5 o o - 1 2 o o o 1 3 o o o 1 4 + o + 1 4 + o o 1 4 o o + 1 5 o o o 1 5 o - o 2 3 o o o 2 4 o + + 2 4 o + o 2 4 o o + 2 5 o o o 2 5 - o o 3 4 + o o 3 4 o + o 3 4 o o + 3 5 o o - 3 5 o - o 3 5 - o o 4 5 - - - 4 5 - - o 4 5 - o - 4 5 o - - 
Ni4PbP crystallizes in the trigonal R3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to one Ni(2), two equivalent Ni(1), one Pb(1), and one P(1) atom. The Ni(1)-Ni(2) bond length is 2.21 Å. Both Ni(1)-Ni(1) bond lengths are 1.28 Å. The Ni(1)-Pb(1) bond length is 2.42 Å. The Ni(1)-P(1) bond length is 2.91 Å. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Ni(1), three equivalent Pb(1), and three equivalent P(1) atoms. All Ni(2)-Pb(1) bond lengths are 2.94 Å. All Ni(2)-P(1) bond lengths are 2.82 Å. Pb(1) is bonded in a 3-coordinate geometry to three equivalent Ni(1), three equivalent Ni(2), and three equivalent P(1) atoms. All Pb(1)-P(1) bond lengths are 2.91 Å. P(1) is bonded in a distorted q6 geometry to three equivalent Ni(1), three equivalent Ni(2), and three equivalent Pb(1) atoms.