data_CoNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   130.05
_cell_angle_beta   130.05
_cell_angle_gamma   73.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNi2Br
_chemical_formula_sum   'Co1 Ni2 Br1'
_cell_volume   50.68
_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
  Co  Co1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.88  0.0  0.79  1.0
  Ni  Ni3  1  0.0  0.0  0.58  1.0
  Br  Br0  1  0.0  0.88  0.79  1.0

data_CoNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   4.46
_cell_angle_alpha   114.98
_cell_angle_beta   114.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNi2Br
_chemical_formula_sum   'Co1 Ni2 Br1'
_cell_volume   50.68
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.21  0.0  0.09  1.0
  Ni  Ni2  1  0.42  0.0  0.42  1.0
  Br  Br3  1  0.09  0.88  0.09  1.0

Co Ni Ni Br
Co Ni Ni Br 0 1 - o - 0 3 o - - 1 3 + - o 1 2 + o o 2 3 o - o 
CoNi2Br is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CoNi2Br cluster. Co(1) is bonded in a distorted single-bond geometry to one Br(1) atom. The Co(1)-Br(1) bond length is 0.73 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to one Br(1) atom. The Ni(1)-Br(1) bond length is 0.63 Å. In the second Ni site, Ni(2) is bonded in a distorted single-bond geometry to one Br(1) atom. The Ni(2)-Br(1) bond length is 1.34 Å. Br(1) is bonded in a 1-coordinate geometry to one Co(1), one Ni(1), and one Ni(2) atom.