data_ZnAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.07
_cell_length_b   9.07
_cell_length_c   9.07
_cell_angle_alpha   20.42
_cell_angle_beta   20.42
_cell_angle_gamma   20.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnAu2Br
_chemical_formula_sum   'Zn1 Au2 Br1'
_cell_volume   79.47
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.67  1.0
  Au  Au1  1  0.0  0.0  0.97  1.0
  Br  Br2  1  0.0  0.0  0.32  1.0

data_ZnAu2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.57
_cell_length_b   3.21
_cell_length_c   9.07
_cell_angle_alpha   90.0
_cell_angle_beta   101.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnAu2Br
_chemical_formula_sum   'Zn2 Au4 Br2'
_cell_volume   158.94
_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
  Zn  Zn0  2  0.0  0.0  0.0  1.0
  Au  Au1  2  0.0  0.0  0.03  1.0
  Au  Au2  2  0.0  0.0  0.33  1.0
  Br  Br3  2  0.0  0.0  0.68  1.0

Zn Au Au Br
Zn Au Au Br 0 2 o o - 0 1 o o - 0 3 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 1 2 o o o 2 3 o o + 3 3 o + - 3 3 + - o 3 3 + o - 
Au2ZnBr crystallizes in the monoclinic Cm space group. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to one Au(2), six equivalent Au(1), and one Br(1) atom to form a mixture of distorted corner and edge-sharing AuAu7Br hexagonal bipyramids. The Au(1)-Au(2) bond length is 2.77 Å. All Au(1)-Au(1) bond lengths are 3.21 Å. The Au(1)-Br(1) bond length is 3.15 Å. In the second Au site, Au(2) is bonded in a single-bond geometry to one Au(1) and one Zn(1) atom. The Au(2)-Zn(1) bond length is 0.27 Å. Zn(1) is bonded in a single-bond geometry to one Au(2) and one Br(1) atom. The Zn(1)-Br(1) bond length is 2.88 Å. Br(1) is bonded in a distorted linear geometry to one Au(1) and one Zn(1) atom.