data_CrAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAu2Br
_chemical_formula_sum   'Cr1 Au2 Br1'
_cell_volume   75.34
_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
  Cr  Cr3  1  0.0  0.0  0.44  1.0
  Au  Au0  1  0.48  0.48  0.3  1.0
  Au  Au1  1  0.0  0.0  0.77  1.0
  Br  Br2  1  0.48  0.48  0.02  1.0

data_CrAu2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrAu2Br
_chemical_formula_sum   'Cr2 Au4 Br2'
_cell_volume   150.68
_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
  Cr  Cr0  2  0.0  0.0  0.44  1.0
  Au  Au1  2  0.0  0.0  0.77  1.0
  Au  Au2  2  0.48  0.0  0.3  1.0
  Br  Br3  2  0.48  0.0  0.02  1.0

Cr Au Au Br
CrAu2Br crystallizes in the monoclinic Cm space group. Cr(1) is bonded in a 5-coordinate geometry to one Au(2) and four equivalent Au(1) atoms. The Cr(1)-Au(2) bond length is 2.87 Å. There are a spread of Cr(1)-Au(1) bond distances ranging from 2.32-2.48 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 5-coordinate geometry to four equivalent Cr(1) and one Br(1) atom. The Au(1)-Br(1) bond length is 2.42 Å. In the second Au site, Au(2) is bonded in a 9-coordinate geometry to one Cr(1), four equivalent Au(2), and four equivalent Br(1) atoms. All Au(2)-Au(2) bond lengths are 2.96 Å. There are a spread of Au(2)-Br(1) bond distances ranging from 2.94-3.06 Å. Br(1) is bonded in a distorted single-bond geometry to one Au(1) and four equivalent Au(2) atoms.