data_VCr4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCr4Au
_chemical_formula_sum   'V1 Cr4 Au1'
_cell_volume   77.73
_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  V5  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.53  0.53  0.24  1.0
  Cr  Cr2  1  0.53  0.24  0.53  1.0
  Cr  Cr3  1  0.24  0.53  0.53  1.0
  Cr  Cr4  1  0.24  0.24  0.24  1.0
  Au  Au0  1  0.69  0.69  0.69  1.0

data_VCr4Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   VCr4Au
_chemical_formula_sum   'V3 Cr12 Au3'
_cell_volume   233.19
_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  3  0.0  0.0  0.0  1.0
  Cr  Cr1  9  0.19  0.1  0.56  1.0
  Cr  Cr2  3  0.0  0.0  0.76  1.0
  Au  Au3  3  0.0  0.0  0.31  1.0

V Cr Cr Cr Cr Au
V Cr Cr Cr Cr Au 0 4 o - o 0 4 - o o 0 4 o o - 0 4 o o o 0 5 - - o 0 5 - o - 0 5 o - - 0 2 - o o 0 2 o o - 0 1 - o o 0 1 o - o 0 3 o - o 0 3 o o - 1 2 o o o 1 3 o o o 1 4 + o o 1 4 o + o 1 4 o o o 1 5 o o - 2 3 o o o 2 4 + o o 2 4 o o + 2 4 o o o 2 5 o - o 3 4 o + o 3 4 o o + 3 4 o o o 3 5 - o o 4 5 - o o 4 5 o - o 4 5 o o - 
VCr4Au crystallizes in the trigonal R3m space group. V(1) is bonded in a 3-coordinate geometry to four equivalent Cr(2) and three equivalent Au(1) atoms. There is one shorter (2.84 Å) and three longer (2.97 Å) V(1)-Cr(2) bond lengths. All V(1)-Au(1) bond lengths are 2.78 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 3-coordinate geometry to two equivalent Cr(1), three equivalent Cr(2), and one Au(1) atom. Both Cr(1)-Cr(1) bond lengths are 1.39 Å. There is one shorter (2.41 Å) and two longer (2.96 Å) Cr(1)-Cr(2) bond lengths. The Cr(1)-Au(1) bond length is 2.15 Å. In the second Cr site, Cr(2) is bonded in a 16-coordinate geometry to four equivalent V(1), nine equivalent Cr(1), and three equivalent Au(1) atoms. All Cr(2)-Au(1) bond lengths are 3.09 Å. Au(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(1), three equivalent Cr(1), and three equivalent Cr(2) atoms.