data_BaCo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCo2Br
_chemical_formula_sum   'Ba1 Co2 Br1'
_cell_volume   106.4
_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  0.15  0.15  0.0  1.0
  Co  Co2  1  0.0  0.15  0.88  1.0
  Co  Co3  1  0.15  0.0  0.88  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BaCo2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCo2Br
_chemical_formula_sum   'Ba2 Co4 Br2'
_cell_volume   212.79
_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  0.15  0.0  -0.0  1.0
  Co  Co1  4  0.07  0.07  0.88  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Ba Co Co Br
BaCo2Br crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two BaCo2Br clusters. Ba(1) is bonded in a 3-coordinate geometry to two equivalent Co(1) and one Br(1) atom. Both Ba(1)-Co(1) bond lengths are 0.94 Å. The Ba(1)-Br(1) bond length is 0.90 Å. Co(1) is bonded in a 2-coordinate geometry to one Ba(1) and one Br(1) atom. The Co(1)-Br(1) bond length is 0.94 Å. Br(1) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Co(1) atoms.