data_CaCoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   6.61
_cell_angle_alpha   143.03
_cell_angle_beta   143.03
_cell_angle_gamma   53.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoBr2
_chemical_formula_sum   'Ca1 Co1 Br2'
_cell_volume   103.74
_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
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Co  Co3  1  0.1  0.0  0.95  1.0
  Br  Br0  1  0.0  0.0  0.91  1.0
  Br  Br1  1  0.0  0.1  0.95  1.0

data_CaCoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   6.61
_cell_angle_alpha   108.49
_cell_angle_beta   108.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoBr2
_chemical_formula_sum   'Ca1 Co1 Br2'
_cell_volume   103.74
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.95  0.86  0.86  1.0
  Br  Br2  1  0.86  0.95  0.86  1.0
  Br  Br3  1  0.91  0.91  0.91  1.0

Ca Co Br Br
CaCoBr2 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaCoBr2 cluster. Ca(1) is bonded in a single-bond geometry to one Br(1) and one Br(2) atom. The Ca(1)-Br(1) bond length is 0.61 Å. The Ca(1)-Br(2) bond length is 0.89 Å. Co(1) is bonded in a single-bond geometry to one Br(1) and one Br(2) atom. The Co(1)-Br(1) bond length is 0.43 Å. The Co(1)-Br(2) bond length is 0.56 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Co(1), and one Br(2) atom. The Br(1)-Br(2) bond length is 0.43 Å. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Ca(1), one Co(1), and one Br(1) atom.