data_CoNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   3.01
_cell_angle_alpha   102.0
_cell_angle_beta   102.0
_cell_angle_gamma   116.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNi2Br
_chemical_formula_sum   'Co1 Ni2 Br1'
_cell_volume   52.94
_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  0.63  0.96  0.39  1.0
  Ni  Ni3  1  0.63  0.04  0.39  1.0
  Br  Br0  1  0.44  0.0  0.0  1.0

data_CoNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   116.08
_cell_angle_beta   102.0
_cell_angle_gamma   102.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNi2Br
_chemical_formula_sum   'Co1 Ni2 Br1'
_cell_volume   52.94
_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  0.39  0.63  0.96  1.0
  Ni  Ni2  1  0.39  0.63  0.04  1.0
  Br  Br3  1  0.0  0.44  0.0  1.0

Co Ni Ni Br
Co Ni Ni Br 0 1 - - - 0 1 - - o 0 2 - o - 0 2 - o o 0 3 - o o 0 3 o o o 1 2 o + o 1 3 o + o 2 3 o o o 
CoNi2Br 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 2.03 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to one Ni(2) atom. The Ni(1)-Ni(2) bond length is 0.41 Å. In the second Ni site, Ni(2) is bonded in a distorted water-like geometry to one Ni(1) and one Br(1) atom. The Ni(2)-Br(1) bond length is 1.21 Å. Br(1) is bonded in a 2-coordinate geometry to one Co(1) and one Ni(2) atom.