data_BaCuPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuPb2
_chemical_formula_sum   'Ba1 Cu1 Pb2'
_cell_volume   99.16
_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  0.0  0.0  0.26  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.71  0.71  0.85  1.0
  Pb  Pb3  1  0.71  0.71  0.67  1.0

data_BaCuPb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCuPb2
_chemical_formula_sum   'Ba2 Cu2 Pb4'
_cell_volume   198.31
_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
  Ba  Ba0  2  0.0  0.0  0.26  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Pb  Pb2  2  0.21  0.5  0.67  1.0
  Pb  Pb3  2  0.21  0.5  0.85  1.0

Ba Cu Pb Pb
Ba Cu Pb Pb 0 1 o o o 1 2 - - - 2 3 o o o 
BaCuPb2 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a distorted single-bond geometry to one Cu(1) and one Pb(2) atom. The Ba(1)-Cu(1) bond length is 2.21 Å. The Ba(1)-Pb(2) bond length is 3.74 Å. Cu(1) is bonded in a 2-coordinate geometry to one Ba(1) and three equivalent Pb(1) atoms. There is one shorter (1.89 Å) and two longer (2.89 Å) Cu(1)-Pb(1) bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to three equivalent Cu(1) and one Pb(2) atom. The Pb(1)-Pb(2) bond length is 1.60 Å. In the second Pb site, Pb(2) is bonded in a 2-coordinate geometry to one Ba(1) and one Pb(1) atom.