data_PbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbBr2
_chemical_formula_sum   'Pb1 Br2'
_cell_volume   108.82
_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
  Pb  Pb2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.3  0.33  0.57  1.0
  Br  Br1  1  0.0  0.65  0.39  1.0

data_PbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbBr2
_chemical_formula_sum   'Pb1 Br2'
_cell_volume   108.82
_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
  Pb  Pb0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  -0.0  0.65  0.39  1.0
  Br  Br2  1  0.3  0.33  0.57  1.0

Pb Br Br
Pb Br Br 0 2 o - o 0 1 o o - 1 2 o o o 1 2 o - o 1 2 + o o 
PbBr2 crystallizes in the triclinic P1 space group. Pb(1) is bonded in a bent 150 degrees geometry to one Br(1) and one Br(2) atom. The Pb(1)-Br(1) bond length is 2.95 Å. The Pb(1)-Br(2) bond length is 2.82 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to one Pb(1) and three equivalent Br(2) atoms to form distorted corner-sharing BrPbBr3 tetrahedra. There are a spread of Br(1)-Br(2) bond distances ranging from 2.69-2.99 Å. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Pb(1) and three equivalent Br(1) atoms.