data_NiPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.34
_cell_length_b   8.34
_cell_length_c   8.34
_cell_angle_alpha   26.88
_cell_angle_beta   26.88
_cell_angle_gamma   26.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPb2Br
_chemical_formula_sum   'Ni1 Pb2 Br1'
_cell_volume   104.51
_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  Ni1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.0  0.0  0.62  1.0
  Pb  Pb3  1  0.0  0.0  0.47  1.0
  Br  Br0  1  0.0  0.0  0.05  1.0

data_NiPb2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.71
_cell_length_b   3.88
_cell_length_c   8.34
_cell_angle_alpha   90.0
_cell_angle_beta   105.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiPb2Br
_chemical_formula_sum   'Ni2 Pb4 Br2'
_cell_volume   209.01
_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
  Ni  Ni0  2  0.0  0.0  0.0  1.0
  Pb  Pb1  2  0.0  0.0  0.38  1.0
  Pb  Pb2  2  0.0  0.0  0.53  1.0
  Br  Br3  2  0.0  0.0  0.95  1.0

Ni Pb Pb Br
NiPb2Br is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two NiPb2Br clusters. Ni(1) is bonded in a single-bond geometry to one Pb(1) and one Br(1) atom. The Ni(1)-Pb(1) bond length is 3.14 Å. The Ni(1)-Br(1) bond length is 0.41 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a linear geometry to one Ni(1) and one Pb(2) atom. The Pb(1)-Pb(2) bond length is 1.25 Å. In the second Pb site, Pb(2) is bonded in a single-bond geometry to one Pb(1) atom. Br(1) is bonded in a single-bond geometry to one Ni(1) atom.