data_Co2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2AuBr
_chemical_formula_sum   'Co2 Au1 Br1'
_cell_volume   73.77
_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  Co2  1  0.04  0.0  0.89  1.0
  Co  Co3  1  0.0  0.0  0.62  1.0
  Au  Au0  1  0.04  0.0  0.91  1.0
  Br  Br1  1  0.0  0.0  0.28  1.0

data_Co2AuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2AuBr
_chemical_formula_sum   'Co2 Au1 Br1'
_cell_volume   73.77
_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  0.62  1.0
  Co  Co1  1  0.04  0.0  0.89  1.0
  Au  Au2  1  0.04  0.0  0.91  1.0
  Br  Br3  1  0.0  0.0  0.28  1.0

Co Co Au Br
Co2AuBr crystallizes in the triclinic P1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a single-bond geometry to one Co(2) and one Au(1) atom. The Co(1)-Co(2) bond length is 2.24 Å. The Co(1)-Au(1) bond length is 0.15 Å. In the second Co site, Co(2) is bonded in a 6-coordinate geometry to one Co(1), four equivalent Co(2), and one Br(1) atom. All Co(2)-Co(2) bond lengths are 2.99 Å. The Co(2)-Br(1) bond length is 2.84 Å. Au(1) is bonded in a single-bond geometry to one Co(1) and one Br(1) atom. The Au(1)-Br(1) bond length is 3.06 Å. Br(1) is bonded in a 2-coordinate geometry to one Co(2) and one Au(1) atom.