data_Zr2GaPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   9.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GaPb
_chemical_formula_sum   'Zr2 Ga1 Pb1'
_cell_volume   94.55
_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  0.62  0.62  0.81  1.0
  Zr  Zr3  1  0.62  0.62  0.25  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.0  0.53  1.0

data_Zr2GaPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   9.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2GaPb
_chemical_formula_sum   'Zr4 Ga2 Pb2'
_cell_volume   189.09
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Zr0  2  0.12  0.5  0.25  1.0
  Zr  Zr1  2  0.12  0.5  0.81  1.0
  Ga  Ga2  2  0.0  0.0  0.0  1.0
  Pb  Pb3  2  0.0  0.0  0.53  1.0

Zr Zr Ga Pb
Zr Zr Ga Pb 0 2 o o + 0 2 o + + 0 2 + o + 0 2 + + + 0 3 o + o 0 3 + o o 0 3 + + o 0 3 o o o 0 0 + o o 0 0 o + o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 1 o + o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o 
Zr2GaPb crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to four equivalent Zr(1), four equivalent Ga(1), and four equivalent Pb(1) atoms. All Zr(1)-Zr(1) bond lengths are 3.23 Å. There are a spread of Zr(1)-Ga(1) bond distances ranging from 2.48-3.31 Å. There are a spread of Zr(1)-Pb(1) bond distances ranging from 3.06-3.76 Å. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to four equivalent Zr(2), four equivalent Ga(1), and four equivalent Pb(1) atoms. All Zr(2)-Zr(2) bond lengths are 3.23 Å. There are a spread of Zr(2)-Ga(1) bond distances ranging from 2.90-3.64 Å. There are a spread of Zr(2)-Pb(1) bond distances ranging from 3.06-3.76 Å. Ga(1) is bonded in a 1-coordinate geometry to four equivalent Zr(1) and four equivalent Zr(2) atoms. Pb(1) is bonded in a 12-coordinate geometry to four equivalent Zr(1), four equivalent Zr(2), and four equivalent Pb(1) atoms. All Pb(1)-Pb(1) bond lengths are 3.23 Å.