data_BaPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPb2Br
_chemical_formula_sum   'Ba1 Pb2 Br1'
_cell_volume   147.85
_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
  Ba  Ba0  1  0.3  0.3  0.0  1.0
  Pb  Pb2  1  0.0  0.3  0.5  1.0
  Pb  Pb3  1  0.3  0.0  0.5  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BaPb2Br
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   7.0
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   BaPb2Br
_chemical_formula_sum   'Ba2 Pb4 Br2'
_cell_volume   295.71
_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, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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
  Ba  Ba0  2  0.0  0.0  0.3  1.0
  Pb  Pb1  4  0.5  0.15  0.15  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Ba Pb Pb Br
BaPb2Br crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a distorted single-bond geometry to four equivalent Pb(1) and one Br(1) atom. There are two shorter (3.75 Å) and two longer (3.77 Å) Ba(1)-Pb(1) bond lengths. The Ba(1)-Br(1) bond length is 1.94 Å. Pb(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1) and three equivalent Pb(1) atoms. There is one shorter (1.94 Å) and two longer (3.50 Å) Pb(1)-Pb(1) bond lengths. Br(1) is bonded in a distorted single-bond geometry to one Ba(1) atom.