data_V4AuBr
_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   V4AuBr
_chemical_formula_sum   'V4 Au1 Br1'
_cell_volume   93.81
_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
  V  V2  1  0.73  0.49  0.73  1.0
  V  V3  1  0.49  0.73  0.73  1.0
  V  V4  1  0.49  0.49  0.49  1.0
  V  V5  1  0.73  0.73  0.49  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_V4AuBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   V4AuBr
_chemical_formula_sum   'V12 Au3 Br3'
_cell_volume   281.42
_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
  V  V0  9  0.16  0.08  0.35  1.0
  V  V1  3  0.0  0.0  0.51  1.0
  Au  Au2  3  0.0  0.0  0.2  1.0
  Br  Br3  3  0.0  0.0  -0.0  1.0

V V V V Au Br
V V V V Au Br 0 1 o o o 0 3 o o o 0 2 o o o 0 4 o o o 0 5 + o + 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o + + 2 3 o o o 3 4 o o o 3 5 + + o 4 5 + + + 
V4AuBr crystallizes in the trigonal R3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 4-coordinate geometry to one V(2), two equivalent V(1), one Au(1), and one Br(1) atom. The V(1)-V(2) bond length is 2.10 Å. Both V(1)-V(1) bond lengths are 1.21 Å. The V(1)-Au(1) bond length is 2.08 Å. The V(1)-Br(1) bond length is 2.26 Å. In the second V site, V(2) is bonded in a 6-coordinate geometry to three equivalent V(1) and three equivalent Au(1) atoms. All V(2)-Au(1) bond lengths are 2.95 Å. Au(1) is bonded in a 7-coordinate geometry to three equivalent V(1), three equivalent V(2), and one Br(1) atom. The Au(1)-Br(1) bond length is 2.46 Å. Br(1) is bonded in a distorted trigonal pyramidal geometry to three equivalent V(1) and one Au(1) atom.