data_Zr2PtPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PtPb
_chemical_formula_sum   'Zr2 Pt1 Pb1'
_cell_volume   90.13
_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  0.78  0.78  0.78  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.56  0.56  0.56  1.0
  Pb  Pb0  1  0.34  0.34  0.34  1.0

data_Zr2PtPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr2PtPb
_chemical_formula_sum   'Zr6 Pt3 Pb3'
_cell_volume   270.39
_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
  Zr  Zr1  3  0.0  0.0  0.22  1.0
  Pt  Pt2  3  0.0  0.0  0.44  1.0
  Pb  Pb3  3  0.0  0.0  0.66  1.0

Zr Zr Pt Pb
Zr Zr Pt Pb 0 1 + o + 0 1 o + + 0 1 + + o 0 1 + + + 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 3 o o + 0 3 o + o 0 3 + o o 1 2 - - o 1 2 - o - 1 2 o - - 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
Zr2PtPb crystallizes in the trigonal R3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to one Pt(1) and three equivalent Pb(1) atoms. The Zr(1)-Pt(1) bond length is 2.72 Å. All Zr(1)-Pb(1) bond lengths are 3.20 Å. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to three equivalent Pb(1) atoms. All Zr(2)-Pb(1) bond lengths are 2.91 Å. Pt(1) is bonded in a 1-coordinate geometry to one Zr(1) and four equivalent Pb(1) atoms. There is one shorter (2.72 Å) and three longer (3.22 Å) Pt(1)-Pb(1) bond lengths. Pb(1) is bonded in a 10-coordinate geometry to three equivalent Zr(1), three equivalent Zr(2), and four equivalent Pt(1) atoms.