data_ZrPbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   8.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPbBr2
_chemical_formula_sum   'Zr1 Pb1 Br2'
_cell_volume   104.79
_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  Zr3  1  0.0  0.0  0.46  1.0
  Pb  Pb2  1  0.79  0.79  0.19  1.0
  Br  Br0  1  0.79  0.79  0.71  1.0
  Br  Br1  1  0.0  0.0  0.1  1.0

data_ZrPbBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   8.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrPbBr2
_chemical_formula_sum   'Zr2 Pb2 Br4'
_cell_volume   209.58
_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  0.0  0.0  0.46  1.0
  Pb  Pb1  2  0.29  0.5  0.19  1.0
  Br  Br2  2  0.0  0.0  0.1  1.0
  Br  Br3  2  0.29  0.5  0.71  1.0

Zr Pb Br Br
Zr Pb Br Br 0 1 - - o 0 2 - - o 1 3 + + o 
ZrPbBr2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ZrPbBr2 clusters. Zr(1) is bonded in a distorted bent 120 degrees geometry to one Pb(1) and one Br(1) atom. The Zr(1)-Pb(1) bond length is 2.44 Å. The Zr(1)-Br(1) bond length is 2.30 Å. Pb(1) is bonded in a distorted single-bond geometry to one Zr(1) and one Br(2) atom. The Pb(1)-Br(2) bond length is 1.29 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Zr(1) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Pb(1) atom.