data_BaZr2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.82
_cell_length_b   11.82
_cell_length_c   11.82
_cell_angle_alpha   16.96
_cell_angle_beta   16.96
_cell_angle_gamma   16.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Pb
_chemical_formula_sum   'Ba1 Zr2 Pb1'
_cell_volume   122.72
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.0  0.0  0.65  1.0
  Zr  Zr3  1  0.0  0.0  0.3  1.0
  Pb  Pb1  1  0.0  0.0  0.48  1.0

data_BaZr2Pb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.04
_cell_length_b   3.49
_cell_length_c   11.82
_cell_angle_alpha   90.0
_cell_angle_beta   99.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaZr2Pb
_chemical_formula_sum   'Ba2 Zr4 Pb2'
_cell_volume   245.45
_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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  Zr  Zr1  2  -0.0  0.0  0.7  1.0
  Zr  Zr2  2  -0.0  0.0  0.35  1.0
  Pb  Pb3  2  -0.0  0.0  0.52  1.0

Ba Zr Zr Pb
BaZr2Pb crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to six Ba(1,1); one Zr(1); and one Zr(2) atom. All Ba(1)-Ba(1,1) bond lengths are 3.49 Å. The Ba(1)-Zr(1) bond length is 4.11 Å. The Ba(1)-Zr(2) bond length is 3.55 Å. In the second Ba site, Ba(1) is bonded in a 8-coordinate geometry to six Ba(1,1); one Zr(1); and one Zr(2) atom. Both Ba(1)-Ba(1) bond lengths are 3.49 Å. The Ba(1)-Zr(1) bond length is 4.11 Å. The Ba(1)-Zr(2) bond length is 3.55 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Ba(1) and one Pb(1) atom. The Zr(1)-Pb(1) bond length is 2.08 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Ba(1) and one Pb(1) atom. The Zr(2)-Pb(1) bond length is 2.08 Å. Pb(1) is bonded in a linear geometry to one Zr(1) and one Zr(2) atom.