data_Zr2PbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   3.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PbBr
_chemical_formula_sum   'Zr2 Pb1 Br1'
_cell_volume   93.31
_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  0.64  0.0  0.68  1.0
  Zr  Zr3  1  0.0  0.64  0.68  1.0
  Pb  Pb1  1  0.64  0.64  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Zr2PbBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.46
_cell_length_b   7.46
_cell_length_c   3.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2PbBr
_chemical_formula_sum   'Zr4 Pb2 Br2'
_cell_volume   186.62
_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  4  0.32  0.32  0.68  1.0
  Pb  Pb1  2  0.14  0.5  0.0  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Zr Zr Pb Br
Zr Zr Pb Br 0 2 o - + 0 3 + o + 1 2 - o + 1 3 o + + 
Zr2PbBr crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Zr2PbBr clusters. Zr(1) is bonded in a 2-coordinate geometry to one Pb(1) and one Br(1) atom. The Zr(1)-Pb(1) bond length is 2.20 Å. The Zr(1)-Br(1) bond length is 2.20 Å. Pb(1) is bonded in a 2-coordinate geometry to two equivalent Zr(1) atoms. Br(1) is bonded in a 2-coordinate geometry to two equivalent Zr(1) atoms.