data_BaCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55
_cell_length_b   7.55
_cell_length_c   7.55
_cell_angle_alpha   145.8
_cell_angle_beta   145.8
_cell_angle_gamma   49.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCo2
_chemical_formula_sum   'Ba2 Co4'
_cell_volume   135.13
_cell_formula_units_Z   2
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  0.0  1.0
  Ba  Ba1  1  0.0  0.22  0.43  1.0
  Co  Co2  1  0.0  0.0  0.01  1.0
  Co  Co3  1  0.22  0.0  0.29  1.0
  Co  Co4  1  0.0  0.0  0.72  1.0
  Co  Co5  1  0.22  0.0  0.58  1.0

data_BaCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   7.55
_cell_angle_alpha   107.1
_cell_angle_beta   107.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCo2
_chemical_formula_sum   'Ba2 Co4'
_cell_volume   135.13
_cell_formula_units_Z   2
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  0.0  1.0
  Ba  Ba1  1  0.79  0.22  0.79  1.0
  Co  Co2  1  0.28  0.0  0.28  1.0
  Co  Co3  1  0.42  0.0  0.64  1.0
  Co  Co4  1  0.71  0.0  0.93  1.0
  Co  Co5  1  0.99  0.0  0.99  1.0

Ba Ba Co Co Co Co
Ba Ba Co Co Co Co 0 2 o o o 0 1 o o o 0 3 o o o 0 4 o o - 1 3 o o o 1 2 o o o 1 5 o o o 2 3 o o o 2 4 o o - 
BaCo2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaCo2 cluster. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Co(1) and one Co(3) atom. The Ba(1)-Co(1) bond length is 0.06 Å. The Ba(1)-Co(3) bond length is 2.13 Å. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to one Co(2) and one Co(4) atom. The Ba(2)-Co(2) bond length is 1.76 Å. The Ba(2)-Co(4) bond length is 1.76 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a single-bond geometry to one Ba(1) and one Co(2) atom. The Co(1)-Co(2) bond length is 1.18 Å. In the second Co site, Co(2) is bonded in a distorted L-shaped geometry to one Ba(2) and one Co(1) atom. In the third Co site, Co(3) is bonded in a single-bond geometry to one Ba(1) atom. In the fourth Co site, Co(4) is bonded in a distorted single-bond geometry to one Ba(2) atom.