data_BaCu2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   139.61
_cell_angle_beta   113.87
_cell_angle_gamma   80.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Bi
_chemical_formula_sum   'Ba1 Cu2 Bi1'
_cell_volume   112.67
_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  0.34  1.0
  Cu  Cu2  1  0.0  0.0  0.22  1.0
  Cu  Cu3  1  0.0  0.0  0.54  1.0
  Bi  Bi1  1  0.0  0.17  0.78  1.0

data_BaCu2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   66.13
_cell_angle_beta   69.81
_cell_angle_gamma   69.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Bi
_chemical_formula_sum   'Ba1 Cu2 Bi1'
_cell_volume   112.67
_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  0.34  1.0
  Cu  Cu1  1  0.0  0.0  0.22  1.0
  Cu  Cu2  1  0.0  1.0  0.54  1.0
  Bi  Bi3  1  0.17  -0.0  0.61  1.0

Ba Cu Cu Bi
BaCu2Bi crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaCu2Bi cluster. Ba(1) is bonded in a linear geometry to one Cu(1) and one Cu(2) atom. The Ba(1)-Cu(1) bond length is 0.67 Å. The Ba(1)-Cu(2) bond length is 1.15 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a single-bond geometry to one Ba(1) atom. In the second Cu site, Cu(2) is bonded in a 2-coordinate geometry to one Ba(1) and one Bi(1) atom. The Cu(2)-Bi(1) bond length is 0.93 Å. Bi(1) is bonded in a single-bond geometry to one Cu(2) atom.