data_NiPbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.65
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPbBr2
_chemical_formula_sum   'Ni1 Pb1 Br2'
_cell_volume   83.69
_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
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.47  1.0
  Br  Br0  1  0.65  0.82  0.35  1.0
  Br  Br1  1  0.65  0.82  0.58  1.0

data_NiPbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.65
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPbBr2
_chemical_formula_sum   'Ni1 Pb1 Br2'
_cell_volume   83.69
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.0  0.47  1.0
  Br  Br2  1  0.65  0.82  0.35  1.0
  Br  Br3  1  0.65  0.82  0.58  1.0

Ni Pb Br Br
NiPbBr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NiPbBr2 cluster. Ni(1) is bonded in a distorted single-bond geometry to one Br(1) atom. The Ni(1)-Br(1) bond length is 2.78 Å. Pb(1) is bonded in a 2-coordinate geometry to one Br(1) and one Br(2) atom. The Pb(1)-Br(1) bond length is 1.54 Å. The Pb(1)-Br(2) bond length is 1.54 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Ni(1) and one Pb(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Pb(1) atom.