data_V3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91
_cell_length_b   8.91
_cell_length_c   8.91
_cell_angle_alpha   156.68
_cell_angle_beta   156.68
_cell_angle_gamma   33.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Ir
_chemical_formula_sum   'V6 Ir2'
_cell_volume   110.94
_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  0.0  0.8  0.0  1.0
  V  V3  1  0.8  0.0  0.0  1.0
  V  V4  1  0.0  0.8  0.27  1.0
  V  V5  1  0.8  0.0  0.27  1.0
  V  V6  1  0.0  0.0  0.12  1.0
  V  V7  1  0.0  0.0  0.96  1.0
  Ir  Ir0  1  0.0  0.0  0.39  1.0
  Ir  Ir1  1  0.0  0.0  0.69  1.0

data_V3Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   8.91
_cell_angle_alpha   90.0
_cell_angle_beta   106.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   V3Ir
_chemical_formula_sum   'V12 Ir4'
_cell_volume   221.87
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  V0  4  0.1  0.1  0.2  1.0
  V  V1  4  0.37  0.1  0.47  1.0
  V  V2  2  0.12  0.0  0.12  1.0
  V  V3  2  0.46  0.5  0.96  1.0
  Ir  Ir4  2  0.19  0.5  0.69  1.0
  Ir  Ir5  2  0.39  0.0  0.39  1.0

V V V V V V Ir Ir
V V V V V V Ir Ir 0 4 o + o 0 1 - + o 1 4 + o o 2 6 o + o 2 3 - + o 2 7 o + o 3 6 + o o 3 7 + o o 4 5 o o - 5 7 o o o 6 7 o o o 
V3Ir crystallizes in the monoclinic Cm space group. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 3-coordinate geometry to one V(1), one V(3), and one Ir(1) atom. The V(1)-V(1) bond length is 1.01 Å. The V(1)-V(3) bond length is 0.89 Å. The V(1)-Ir(1) bond length is 2.00 Å. In the second V site, V(2) is bonded in a single-bond geometry to one Ir(1) and two equivalent Ir(2) atoms. The V(2)-Ir(1) bond length is 0.89 Å. There is one shorter (2.25 Å) and one longer (3.16 Å) V(2)-Ir(2) bond length. In the third V site, V(3) is bonded in a 3-coordinate geometry to one V(4) and two equivalent V(1) atoms. The V(3)-V(4) bond length is 1.40 Å. In the fourth V site, V(4) is bonded in a linear geometry to one V(3) and one Ir(2) atom. The V(4)-Ir(2) bond length is 2.42 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 2-coordinate geometry to two equivalent V(1) and two equivalent V(2) atoms. In the second Ir site, Ir(2) is bonded in a 5-coordinate geometry to one V(4) and four equivalent V(2) atoms.