data_Ta4VAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta4VAu
_chemical_formula_sum   'Ta4 V1 Au1'
_cell_volume   111.08
_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
  Ta  Ta1  1  0.85  0.85  0.78  1.0
  Ta  Ta2  1  0.85  0.78  0.85  1.0
  Ta  Ta3  1  0.78  0.85  0.85  1.0
  Ta  Ta4  1  0.78  0.78  0.78  1.0
  V  V5  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.91  0.91  0.91  1.0

data_Ta4VAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   13.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ta4VAu
_chemical_formula_sum   'Ta12 V3 Au3'
_cell_volume   333.25
_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
  Ta  Ta0  9  0.04  0.02  0.17  1.0
  Ta  Ta1  3  0.0  0.0  0.22  1.0
  V  V2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.09  1.0

Ta Ta Ta Ta V Au
Ta Ta Ta Ta V Au 0 1 o o o 0 2 o o o 0 3 o o o 0 5 o o o 1 2 o o o 1 3 o o o 1 5 o o o 2 3 o o o 2 5 o o o 4 5 - - - 
Ta4VAu crystallizes in the trigonal R3m space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 2-coordinate geometry to one Ta(2), two equivalent Ta(1), and one Au(1) atom. The Ta(1)-Ta(2) bond length is 0.62 Å. Both Ta(1)-Ta(1) bond lengths are 0.36 Å. The Ta(1)-Au(1) bond length is 1.09 Å. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to three equivalent Ta(1) and three equivalent V(1) atoms. All Ta(2)-V(1) bond lengths are 3.47 Å. V(1) is bonded in a single-bond geometry to three equivalent Ta(2) and one Au(1) atom. The V(1)-Au(1) bond length is 1.22 Å. Au(1) is bonded in a distorted single-bond geometry to three equivalent Ta(1) and one V(1) atom.