data_NdZr2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdZr2Pb
_chemical_formula_sum   'Nd1 Zr2 Pb1'
_cell_volume   98.34
_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
  Nd  Nd0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.5  0.5  0.5  1.0
  Zr  Zr3  1  0.83  0.83  0.83  1.0
  Pb  Pb1  1  0.66  0.66  0.66  1.0

data_NdZr2Pb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NdZr2Pb
_chemical_formula_sum   'Nd3 Zr6 Pb3'
_cell_volume   295.01
_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
  Nd  Nd0  3  0.0  0.0  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.17  1.0
  Zr  Zr2  3  0.0  0.0  0.5  1.0
  Pb  Pb3  3  0.0  0.0  0.34  1.0

Nd Zr Zr Pb
Nd Zr Zr Pb 0 2 - - - 1 3 o o o 2 3 o o o 
NdZr2Pb crystallizes in the trigonal R3m space group. Nd(1) is bonded to one Zr(2) and three equivalent Pb(1) atoms to form NdZrPb3 trigonal pyramids that share  a cornercorner with one Pb(1)Nd3Zr2 trigonal bipyramid and corners with six equivalent Nd(1)ZrPb3 trigonal pyramids. The Nd(1)-Zr(2) bond length is 2.14 Å. All Nd(1)-Pb(1) bond lengths are 2.99 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Pb(1) atom. The Zr(1)-Pb(1) bond length is 2.14 Å. In the second Zr site, Zr(2) is bonded in a distorted linear geometry to one Nd(1) and one Pb(1) atom. The Zr(2)-Pb(1) bond length is 2.14 Å. Pb(1) is bonded to three equivalent Nd(1), one Zr(1), and one Zr(2) atom to form distorted PbNd3Zr2 trigonal bipyramids that share corners with six equivalent Pb(1)Nd3Zr2 trigonal bipyramids and  a cornercorner with one Nd(1)ZrPb3 trigonal pyramid.