data_InAuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAuBr
_chemical_formula_sum   'In1 Au1 Br1'
_cell_volume   93.55
_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
  In  In2  1  0.4  0.4  0.4  1.0
  Au  Au0  1  0.8  0.8  0.8  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_InAuBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   InAuBr
_chemical_formula_sum   'In3 Au3 Br3'
_cell_volume   280.65
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  In  In0  3  0.0  0.0  0.6  1.0
  Au  Au1  3  0.0  0.0  0.2  1.0
  Br  Br2  3  0.0  0.0  -0.0  1.0

In Au Br
In Au Br 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 2 + + + 
AuInBr crystallizes in the trigonal R3m space group. Au(1) is bonded to three equivalent In(1) and one Br(1) atom to form AuIn3Br tetrahedra that share corners with three equivalent Br(1)In3Au tetrahedra, corners with six equivalent Au(1)In3Br tetrahedra, and edges with three equivalent Br(1)In3Au tetrahedra. All Au(1)-In(1) bond lengths are 3.05 Å. The Au(1)-Br(1) bond length is 2.48 Å. In(1) is bonded in a distorted hexagonal planar geometry to three equivalent Au(1) and three equivalent Br(1) atoms. All In(1)-Br(1) bond lengths are 3.07 Å. Br(1) is bonded to one Au(1) and three equivalent In(1) atoms to form BrIn3Au tetrahedra that share corners with three equivalent Au(1)In3Br tetrahedra, corners with six equivalent Br(1)In3Au tetrahedra, and edges with three equivalent Au(1)In3Br tetrahedra.