data_La2ZrPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ZrPb
_chemical_formula_sum   'La2 Zr1 Pb1'
_cell_volume   164.67
_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
  La  La0  1  0.18  0.18  0.18  1.0
  La  La1  1  0.35  0.35  0.35  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.53  0.53  0.53  1.0

data_La2ZrPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   15.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La2ZrPb
_chemical_formula_sum   'La6 Zr3 Pb3'
_cell_volume   494.0
_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
  La  La0  3  0.0  0.0  0.65  1.0
  La  La1  3  0.0  0.0  0.82  1.0
  Zr  Zr2  3  0.0  0.0  0.0  1.0
  Pb  Pb3  3  0.0  0.0  0.47  1.0

La La Zr Pb
La2ZrPb crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to one La(2), one Zr(1), and three equivalent Pb(1) atoms to form distorted LaLaZrPb3 trigonal bipyramids that share corners with six equivalent La(1)LaZrPb3 trigonal bipyramids,  a cornercorner with one Pb(1)La4 trigonal pyramid, and corners with three equivalent Zr(1)La4 trigonal pyramids. The La(1)-La(2) bond length is 2.64 Å. The La(1)-Zr(1) bond length is 2.64 Å. All La(1)-Pb(1) bond lengths are 3.56 Å. In the second La site, La(2) is bonded in a distorted single-bond geometry to one La(1), three equivalent Zr(1), and one Pb(1) atom. All La(2)-Zr(1) bond lengths are 3.56 Å. The La(2)-Pb(1) bond length is 2.64 Å. Zr(1) is bonded to one La(1) and three equivalent La(2) atoms to form distorted ZrLa4 trigonal pyramids that share corners with three equivalent La(1)LaZrPb3 trigonal bipyramids, corners with six equivalent Zr(1)La4 trigonal pyramids, and edges with three equivalent Pb(1)La4 trigonal pyramids. Pb(1) is bonded to one La(2) and three equivalent La(1) atoms to form distorted PbLa4 trigonal pyramids that share  a cornercorner with one La(1)LaZrPb3 trigonal bipyramid, corners with six equivalent Pb(1)La4 trigonal pyramids, and edges with three equivalent Zr(1)La4 trigonal pyramids.