data_Cr2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2AuBr
_chemical_formula_sum   'Cr2 Au1 Br1'
_cell_volume   78.16
_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  Cr2  1  0.67  0.67  0.93  1.0
  Cr  Cr3  1  0.67  0.67  0.09  1.0
  Au  Au0  1  0.0  0.0  0.51  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Cr2AuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cr2AuBr
_chemical_formula_sum   'Cr4 Au2 Br2'
_cell_volume   156.32
_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  0.17  0.5  0.09  1.0
  Cr  Cr1  2  0.17  0.5  0.93  1.0
  Au  Au2  2  0.0  0.0  0.51  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Cr Cr Au Br
Cr2AuBr crystallizes in the monoclinic Cm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 2-coordinate geometry to one Cr(2), one Au(1), and one Br(1) atom. The Cr(1)-Cr(2) bond length is 1.11 Å. The Cr(1)-Au(1) bond length is 3.35 Å. The Cr(1)-Br(1) bond length is 1.63 Å. In the second Cr site, Cr(2) is bonded in a 2-coordinate geometry to one Cr(1), one Au(1), and one Br(1) atom. The Cr(2)-Au(1) bond length is 3.35 Å. The Cr(2)-Br(1) bond length is 1.70 Å. Au(1) is bonded in a 6-coordinate geometry to one Cr(1), one Cr(2), and four equivalent Au(1) atoms. All Au(1)-Au(1) bond lengths are 3.34 Å. Br(1) is bonded in a 2-coordinate geometry to one Cr(1) and one Cr(2) atom.