data_V13Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.32
_cell_length_b   8.32
_cell_length_c   8.32
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V13Ir
_chemical_formula_sum   'V26 Ir2'
_cell_volume   407.93
_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
  V  V2  1  0.5  0.06  0.89  1.0
  V  V3  1  0.28  0.06  0.89  1.0
  V  V4  1  0.5  0.72  0.89  1.0
  V  V5  1  0.28  0.72  0.89  1.0
  V  V6  1  0.89  0.28  0.72  1.0
  V  V7  1  0.89  0.5  0.72  1.0
  V  V8  1  0.89  0.28  0.06  1.0
  V  V9  1  0.89  0.5  0.06  1.0
  V  V10  1  0.72  0.89  0.5  1.0
  V  V11  1  0.72  0.89  0.28  1.0
  V  V12  1  0.06  0.89  0.5  1.0
  V  V13  1  0.06  0.89  0.28  1.0
  V  V14  1  0.89  0.6  0.5  1.0
  V  V15  1  0.89  0.6  0.28  1.0
  V  V16  1  0.89  0.17  0.5  1.0
  V  V17  1  0.89  0.17  0.28  1.0
  V  V18  1  0.6  0.5  0.89  1.0
  V  V19  1  0.6  0.28  0.89  1.0
  V  V20  1  0.17  0.5  0.89  1.0
  V  V21  1  0.17  0.28  0.89  1.0
  V  V22  1  0.5  0.89  0.6  1.0
  V  V23  1  0.28  0.89  0.6  1.0
  V  V24  1  0.5  0.89  0.17  1.0
  V  V25  1  0.28  0.89  0.17  1.0
  V  V26  1  0.89  0.89  0.89  1.0
  V  V27  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.83  0.83  0.83  1.0
  Ir  Ir1  1  0.94  0.94  0.94  1.0

data_V13Ir
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.32
_cell_length_b   8.32
_cell_length_c   20.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   V13Ir
_chemical_formula_sum   'V78 Ir6'
_cell_volume   1223.79
_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
  V  V0  9  0.01  0.31  0.82  1.0
  V  V1  9  0.02  0.42  0.71  1.0
  V  V2  9  0.02  0.81  0.93  1.0
  V  V3  9  0.04  0.68  0.08  1.0
  V  V4  9  0.06  0.83  0.34  1.0
  V  V5  9  0.09  0.74  0.85  1.0
  V  V6  9  0.15  0.46  0.97  1.0
  V  V7  9  0.17  0.44  0.56  1.0
  V  V8  3  0.0  0.0  0.0  1.0
  V  V9  3  0.0  0.0  0.11  1.0
  Ir  Ir10  3  0.0  0.0  0.06  1.0
  Ir  Ir11  3  0.0  0.0  0.17  1.0

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 Ir Ir
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 Ir Ir 0 22 o - + 0 1 o o o 1 19 o o o 2 3 o o o 2 16 o o o 3 21 o o o 4 17 o o o 4 5 o o o 5 12 o o o 6 15 o o o 6 7 o o o 7 18 + o - 8 20 o o o 8 9 o o o 9 13 o o o 10 14 - + o 10 11 o o o 11 23 o o o 12 13 o o o 14 15 o o o 16 17 o o o 18 19 o o o 20 21 o o o 22 23 o o o 24 26 o o o 24 27 o o o 25 27 - - - 
V13Ir crystallizes in the trigonal R3 space group. There are ten inequivalent V sites. In the first V site, V(1) is bonded in a 4-coordinate geometry to one V(2), one V(6), one V(7), and one Ir(1) atom. The V(1)-V(2) bond length is 1.83 Å. The V(1)-V(6) bond length is 2.41 Å. The V(1)-V(7) bond length is 2.05 Å. The V(1)-Ir(1) bond length is 2.41 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 2.20 Å. There is one shorter (1.59 Å) and one longer (2.05 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 1.83 Å. There is one shorter (1.59 Å) and one longer (2.05 Å) V(3)-V(5) bond length. In the fourth V site, V(4) is bonded in a 4-coordinate geometry to one V(3), one V(6), one V(7), and one Ir(2) atom. The V(4)-V(6) bond length is 2.05 Å. The V(4)-V(7) bond length is 2.41 Å. The V(4)-Ir(2) bond length is 2.41 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 1.83 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 1.83 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 Ir(1) and one Ir(2) atom. The V(9)-Ir(1) bond length is 1.16 Å. The V(9)-Ir(2) bond length is 1.16 Å. In the tenth V site, V(10) is bonded in a single-bond geometry to three equivalent V(2) and one Ir(2) atom. The V(10)-Ir(2) bond length is 1.16 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a single-bond geometry to one V(9) and three equivalent V(1) atoms. In the second Ir site, Ir(2) is bonded in a linear geometry to one V(10), one V(9), and three equivalent V(4) atoms.