data_ZrPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   6.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPb2
_chemical_formula_sum   'Zr2 Pb4'
_cell_volume   171.77
_cell_formula_units_Z   2
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  Zr4  1  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.21  0.21  0.21  1.0
  Pb  Pb0  1  0.31  0.31  0.52  1.0
  Pb  Pb1  1  0.31  0.52  0.31  1.0
  Pb  Pb2  1  0.52  0.52  0.52  1.0
  Pb  Pb3  1  0.52  0.31  0.31  1.0

data_ZrPb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   15.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrPb2
_chemical_formula_sum   'Zr6 Pb12'
_cell_volume   515.32
_cell_formula_units_Z   6
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  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.79  1.0
  Pb  Pb2  9  0.07  0.14  0.62  1.0
  Pb  Pb3  3  0.0  0.0  0.48  1.0

Zr Zr Pb Pb Pb Pb
Zr Zr Pb Pb Pb Pb 0 5 - o o 0 3 o - o 0 2 o o - 0 1 o o o 1 5 o o o 1 3 o o o 1 2 o o o 2 5 o o o 2 3 o o o 2 4 o o o 3 5 o o o 3 4 o o o 4 5 o o o 
ZrPb2 crystallizes in the trigonal R3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted trigonal non-coplanar geometry to one Zr(2) and three equivalent Pb(1) atoms. The Zr(1)-Zr(2) bond length is 3.15 Å. All Zr(1)-Pb(1) bond lengths are 2.94 Å. In the second Zr site, Zr(2) is bonded in a 10-coordinate geometry to one Zr(1), three equivalent Pb(2), and six equivalent Pb(1) atoms. All Zr(2)-Pb(2) bond lengths are 3.62 Å. There are three shorter (2.73 Å) and three longer (3.78 Å) Zr(2)-Pb(1) bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to one Zr(1), two equivalent Zr(2), one Pb(2), and two equivalent Pb(1) atoms. The Pb(1)-Pb(2) bond length is 2.23 Å. Both Pb(1)-Pb(1) bond lengths are 1.29 Å. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to three equivalent Zr(2) and three equivalent Pb(1) atoms.