data_BaCaPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97
_cell_length_b   5.4
_cell_length_c   9.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaPb
_chemical_formula_sum   'Ba4 Ca4 Pb4'
_cell_volume   477.83
_cell_formula_units_Z   4
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  0.68  0.35  0.14  1.0
  Ba  Ba1  1  0.19  0.35  0.79  1.0
  Ba  Ba2  1  0.3  0.05  0.72  1.0
  Ba  Ba3  1  0.78  0.05  0.06  1.0
  Ca  Ca4  1  0.79  0.35  0.17  1.0
  Ca  Ca5  1  0.3  0.35  0.62  1.0
  Ca  Ca6  1  0.18  0.05  0.69  1.0
  Ca  Ca7  1  0.67  0.05  0.24  1.0
  Pb  Pb8  1  0.46  0.35  0.8  1.0
  Pb  Pb9  1  0.94  0.35  0.99  1.0
  Pb  Pb10  1  0.51  0.05  0.06  1.0
  Pb  Pb11  1  0.03  0.05  0.87  1.0

data_BaCaPb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.4
_cell_length_b   8.97
_cell_length_c   9.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaCaPb
_chemical_formula_sum   'Ba4 Ca4 Pb4'
_cell_volume   477.83
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.35  0.31  0.79  1.0
  Ba  Ba1  2  0.35  0.8  0.14  1.0
  Ca  Ca2  2  0.35  0.2  0.76  1.0
  Ca  Ca3  2  0.35  0.68  0.31  1.0
  Pb  Pb4  2  0.35  0.04  0.94  1.0
  Pb  Pb5  2  0.35  0.53  0.13  1.0

Ba Ba Ba Ba Ca Ca Ca Ca Pb Pb Pb Pb
Ba Ba Ba Ba Ca Ca Ca Ca Pb Pb Pb Pb 0 4 o o o 0 3 o o o 0 7 o o o 0 10 o o o 1 6 o o o 1 11 o o o 1 2 o o o 1 5 o o o 1 8 o o o 2 6 o o o 2 5 o o o 2 8 o o o 3 7 o o o 3 9 o o - 3 4 o o o 3 10 o o o 4 7 o o o 4 9 o o - 5 6 o o o 5 8 o o o 6 11 o o o 7 10 o o o 9 11 + o o 
BaCaPb is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two BaCaPb clusters. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(2), and one Pb(1) atom. The Ba(1)-Ca(1) bond length is 1.05 Å. The Ba(1)-Ca(2) bond length is 1.91 Å. The Ba(1)-Pb(1) bond length is 2.29 Å. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to one Ca(2), one Pb(1), and one Pb(2) atom. The Ba(2)-Ca(2) bond length is 1.98 Å. The Ba(2)-Pb(1) bond length is 2.40 Å. The Ba(2)-Pb(2) bond length is 2.29 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Ba(1) and one Pb(2) atom. The Ca(1)-Pb(2) bond length is 2.23 Å. In the second Ca site, Ca(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Pb(1) atom. The Ca(2)-Pb(1) bond length is 2.23 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Ca(2) atom. In the second Pb site, Pb(2) is bonded in a 2-coordinate geometry to one Ba(2) and one Ca(1) atom.