data_ZrPb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPb5
_chemical_formula_sum   'Zr1 Pb5'
_cell_volume   182.98
_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  Zr5  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.25  0.25  0.25  1.0
  Pb  Pb1  1  0.64  0.64  0.64  1.0
  Pb  Pb2  1  0.38  0.64  0.38  1.0
  Pb  Pb3  1  0.38  0.38  0.64  1.0
  Pb  Pb4  1  0.64  0.38  0.38  1.0

data_ZrPb5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   15.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrPb5
_chemical_formula_sum   'Zr3 Pb15'
_cell_volume   548.93
_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  0.0  1.0
  Pb  Pb1  9  0.09  0.17  0.54  1.0
  Pb  Pb2  3  0.0  0.0  0.36  1.0
  Pb  Pb3  3  0.0  0.0  0.75  1.0

Zr Pb Pb Pb Pb Pb
ZrPb5 crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 6-coordinate geometry to three equivalent Pb(1), three equivalent Pb(2), and three equivalent Pb(3) atoms. All Zr(1)-Pb(1) bond lengths are 3.89 Å. All Zr(1)-Pb(2) bond lengths are 3.71 Å. All Zr(1)-Pb(3) bond lengths are 3.39 Å. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Pb(3) atoms. All Pb(1)-Pb(3) bond lengths are 3.34 Å. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Pb(3) atoms. All Pb(2)-Pb(3) bond lengths are 2.87 Å. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to one Zr(1), one Pb(1), one Pb(2), and two equivalent Pb(3) atoms. Both Pb(3)-Pb(3) bond lengths are 1.66 Å.