data_TaV13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.33
_cell_length_b   8.33
_cell_length_c   8.33
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaV13
_chemical_formula_sum   'Ta2 V26'
_cell_volume   408.91
_cell_formula_units_Z   2
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  Ta0  1  0.84  0.84  0.84  1.0
  Ta  Ta1  1  0.95  0.95  0.95  1.0
  V  V2  1  0.49  0.07  0.89  1.0
  V  V3  1  0.29  0.07  0.89  1.0
  V  V4  1  0.49  0.71  0.89  1.0
  V  V5  1  0.29  0.71  0.89  1.0
  V  V6  1  0.89  0.29  0.71  1.0
  V  V7  1  0.89  0.49  0.71  1.0
  V  V8  1  0.89  0.29  0.07  1.0
  V  V9  1  0.89  0.49  0.07  1.0
  V  V10  1  0.71  0.89  0.49  1.0
  V  V11  1  0.71  0.89  0.29  1.0
  V  V12  1  0.07  0.89  0.49  1.0
  V  V13  1  0.07  0.89  0.29  1.0
  V  V14  1  0.89  0.6  0.49  1.0
  V  V15  1  0.89  0.6  0.29  1.0
  V  V16  1  0.89  0.18  0.49  1.0
  V  V17  1  0.89  0.18  0.29  1.0
  V  V18  1  0.6  0.49  0.89  1.0
  V  V19  1  0.6  0.29  0.89  1.0
  V  V20  1  0.18  0.49  0.89  1.0
  V  V21  1  0.18  0.29  0.89  1.0
  V  V22  1  0.49  0.89  0.6  1.0
  V  V23  1  0.29  0.89  0.6  1.0
  V  V24  1  0.49  0.89  0.18  1.0
  V  V25  1  0.29  0.89  0.18  1.0
  V  V26  1  0.89  0.89  0.89  1.0
  V  V27  1  0.0  0.0  0.0  1.0

data_TaV13
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.33
_cell_length_b   8.33
_cell_length_c   20.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   TaV13
_chemical_formula_sum   'Ta6 V78'
_cell_volume   1226.73
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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  3  0.0  0.0  0.05  1.0
  Ta  Ta1  3  0.0  0.0  0.16  1.0
  V  V2  9  0.01  0.41  0.7  1.0
  V  V3  9  0.01  0.3  0.81  1.0
  V  V4  9  0.01  0.81  0.91  1.0
  V  V5  9  0.04  0.67  0.07  1.0
  V  V6  9  0.06  0.83  0.34  1.0
  V  V7  9  0.08  0.74  0.85  1.0
  V  V8  9  0.14  0.46  0.97  1.0
  V  V9  9  0.16  0.44  0.55  1.0
  V  V10  3  0.0  0.0  0.0  1.0
  V  V11  3  0.0  0.0  0.11  1.0

Ta Ta V V V V V V V V V V V V V V V V V V V V V V V V V V
TaV13 crystallizes in the trigonal R3 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a single-bond geometry to one V(9) and three equivalent V(1) atoms. The Ta(1)-V(9) bond length is 1.11 Å. All Ta(1)-V(1) bond lengths are 2.52 Å. In the second Ta site, Ta(2) is bonded in a linear geometry to one V(10), one V(9), and three equivalent V(4) atoms. The Ta(2)-V(10) bond length is 1.11 Å. The Ta(2)-V(9) bond length is 1.11 Å. All Ta(2)-V(4) bond lengths are 2.52 Å. There are ten inequivalent V sites. In the first V site, V(1) is bonded in a 4-coordinate geometry to one Ta(1), one V(2), one V(6), and one V(7) atom. The V(1)-V(2) bond length is 1.63 Å. The V(1)-V(6) bond length is 2.46 Å. The V(1)-V(7) bond length is 2.11 Å. In the second V site, V(2) is bonded in a 4-coordinate geometry to one V(1), one V(10), and two equivalent V(8) atoms. The V(2)-V(10) bond length is 2.42 Å. There is one shorter (1.60 Å) and one longer (2.11 Å) V(2)-V(8) bond length. In the third V site, V(3) is bonded in a 3-coordinate geometry to one V(4) and two equivalent V(5) atoms. The V(3)-V(4) bond length is 1.63 Å. There is one shorter (1.60 Å) and one longer (2.11 Å) V(3)-V(5) bond length. In the fourth V site, V(4) is bonded in a 4-coordinate geometry to one Ta(2), one V(3), one V(6), and one V(7) atom. The V(4)-V(6) bond length is 2.11 Å. The V(4)-V(7) bond length is 2.46 Å. In the fifth V site, V(5) is bonded in a 3-coordinate geometry to one V(6) and two equivalent V(3) atoms. The V(5)-V(6) bond length is 1.63 Å. In the sixth V site, V(6) is bonded in a 3-coordinate geometry to one V(1), one V(4), and one V(5) atom. In the seventh V site, V(7) is bonded in a 3-coordinate geometry to one V(1), one V(4), and one V(8) atom. The V(7)-V(8) bond length is 1.63 Å. In the eighth V site, V(8) is bonded in a 3-coordinate geometry to one V(7) and two equivalent V(2) atoms. In the ninth V site, V(9) is bonded in a linear geometry to one Ta(1) and one Ta(2) atom. In the tenth V site, V(10) is bonded in a single-bond geometry to one Ta(2) and three equivalent V(2) atoms.