data_BaCo2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.22
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   109.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCo2Bi
_chemical_formula_sum   'Ba1 Co2 Bi1'
_cell_volume   98.07
_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  0.17  0.0  0.85  1.0
  Co  Co2  1  0.55  0.0  0.19  1.0
  Co  Co3  1  0.16  0.11  0.52  1.0
  Bi  Bi1  1  0.17  0.11  0.64  1.0

data_BaCo2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   4.4
_cell_length_c   5.58
_cell_angle_alpha   109.04
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCo2Bi
_chemical_formula_sum   'Ba1 Co2 Bi1'
_cell_volume   98.07
_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  0.83  0.15  1.0
  Co  Co1  1  0.0  0.45  0.81  1.0
  Co  Co2  1  0.89  0.84  0.48  1.0
  Bi  Bi3  1  0.89  0.83  0.36  1.0

Ba Co Co Bi
Ba Co Co Bi 0 3 o o o 0 1 o o + 2 3 o o o 
BaCo2Bi crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaCo2Bi cluster. Ba(1) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one Bi(1) atom. The Ba(1)-Co(1) bond length is 2.10 Å. The Ba(1)-Bi(1) bond length is 1.24 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a single-bond geometry to one Ba(1) atom. In the second Co site, Co(2) is bonded in a single-bond geometry to one Bi(1) atom. The Co(2)-Bi(1) bond length is 0.68 Å. Bi(1) is bonded in a bent 150 degrees geometry to one Ba(1) and one Co(2) atom.