data_Zr2PPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PPb
_chemical_formula_sum   'Zr2 P1 Pb1'
_cell_volume   87.48
_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
  Zr  Zr2  1  0.52  0.52  0.52  1.0
  Zr  Zr3  1  0.76  0.76  0.76  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.29  0.29  0.29  1.0

data_Zr2PPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr2PPb
_chemical_formula_sum   'Zr6 P3 Pb3'
_cell_volume   262.44
_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
  Zr  Zr0  3  0.0  0.0  0.24  1.0
  Zr  Zr1  3  0.0  0.0  0.48  1.0
  P  P2  3  0.0  0.0  0.0  1.0
  Pb  Pb3  3  0.0  0.0  0.71  1.0

Zr Zr P Pb
Zr Zr P Pb 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 + o + 1 2 o + + 1 2 + + o 1 2 + + + 1 3 o o + 1 3 o + o 1 3 + o o 2 3 - o o 2 3 o - o 2 3 o o - 2 3 o o o 
Zr2PbP crystallizes in the trigonal R3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Pb(1) and three equivalent P(1) atoms to form a mixture of distorted edge and corner-sharing ZrP3Pb4 tetrahedra. There is one shorter (2.91 Å) and three longer (3.10 Å) Zr(1)-Pb(1) bond lengths. All Zr(1)-P(1) bond lengths are 3.37 Å. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to six equivalent Pb(1) and four equivalent P(1) atoms. There are three shorter (3.37 Å) and three longer (3.70 Å) Zr(2)-Pb(1) bond lengths. There is one shorter (2.91 Å) and three longer (3.10 Å) Zr(2)-P(1) bond lengths. Pb(1) is bonded in a 13-coordinate geometry to four equivalent Zr(1), six equivalent Zr(2), and three equivalent P(1) atoms. All Pb(1)-P(1) bond lengths are 2.94 Å. P(1) is bonded in a 10-coordinate geometry to three equivalent Zr(1), four equivalent Zr(2), and three equivalent Pb(1) atoms.