data_ZrPbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   3.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPbBr2
_chemical_formula_sum   'Zr1 Pb1 Br2'
_cell_volume   104.08
_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  0.0  1.0
  Pb  Pb2  1  0.3  0.0  0.0  1.0
  Br  Br0  1  0.65  0.32  0.7  1.0
  Br  Br1  1  0.65  0.68  0.7  1.0

data_ZrPbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   109.24
_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   104.08
_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  Zr0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.3  0.0  1.0
  Br  Br2  1  0.7  0.65  0.32  1.0
  Br  Br3  1  0.7  0.65  0.68  1.0

Zr Pb Br Br
Zr Pb Br Br 0 1 o o o 2 3 o o o 
ZrPbBr2 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a distorted bent 120 degrees geometry to one Pb(1), one Br(1), and one Br(2) atom. The Zr(1)-Pb(1) bond length is 1.71 Å. The Zr(1)-Br(1) bond length is 3.29 Å. The Zr(1)-Br(2) bond length is 2.45 Å. Pb(1) is bonded in a 2-coordinate geometry to one Zr(1) and two equivalent Br(1) atoms. There is one shorter (2.45 Å) and one longer (3.25 Å) Pb(1)-Br(1) bond length. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to one Zr(1), two equivalent Pb(1), and one Br(2) atom. The Br(1)-Br(2) bond length is 2.01 Å. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Zr(1) and one Br(1) atom.