data_Co2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   6.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2AuBr
_chemical_formula_sum   'Co2 Au1 Br1'
_cell_volume   69.29
_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  0.58  0.58  0.32  1.0
  Co  Co3  1  0.0  0.0  0.38  1.0
  Au  Au0  1  0.58  0.58  0.93  1.0
  Br  Br1  1  0.0  0.0  0.72  1.0

data_Co2AuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   6.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Co2AuBr
_chemical_formula_sum   'Co4 Au2 Br2'
_cell_volume   138.59
_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
  Co  Co0  2  0.0  0.0  0.38  1.0
  Co  Co1  2  0.08  0.5  0.32  1.0
  Au  Au2  2  0.08  0.5  0.93  1.0
  Br  Br3  2  0.0  0.0  0.72  1.0

Co Co Au Br
Co Co Au Br 0 1 o + o 0 1 + o o 0 1 + + o 0 2 o o - 1 3 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 
Co2AuBr crystallizes in the monoclinic Cm space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to four equivalent Co(2) and one Au(1) atom. There are a spread of Co(1)-Co(2) bond distances ranging from 1.90-2.65 Å. The Co(1)-Au(1) bond length is 2.73 Å. In the second Co site, Co(2) is bonded in a 1-coordinate geometry to four equivalent Co(1) and one Br(1) atom. The Co(2)-Br(1) bond length is 2.38 Å. Au(1) is bonded in a 5-coordinate geometry to one Co(1) and four equivalent Br(1) atoms. There are a spread of Au(1)-Br(1) bond distances ranging from 2.33-2.98 Å. Br(1) is bonded in a 5-coordinate geometry to one Co(2) and four equivalent Au(1) atoms.