data_V4BiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V4BiIr
_chemical_formula_sum   'V4 Bi1 Ir1'
_cell_volume   91.55
_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  V2  1  0.46  0.46  0.7  1.0
  V  V3  1  0.46  0.7  0.46  1.0
  V  V4  1  0.7  0.46  0.46  1.0
  V  V5  1  0.7  0.7  0.7  1.0
  Bi  Bi0  1  0.37  0.37  0.37  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0

data_V4BiIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   12.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   V4BiIr
_chemical_formula_sum   'V12 Bi3 Ir3'
_cell_volume   274.66
_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  9  0.08  0.16  0.46  1.0
  V  V1  3  0.0  0.0  0.3  1.0
  Bi  Bi2  3  0.0  0.0  0.63  1.0
  Ir  Ir3  3  0.0  0.0  0.0  1.0

V V V V Bi Ir
V4IrBi crystallizes in the trigonal R3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to one V(2), two equivalent V(1), three equivalent Ir(1), and two equivalent Bi(1) atoms. The V(1)-V(2) bond length is 2.14 Å. Both V(1)-V(1) bond lengths are 1.24 Å. There are two shorter (3.09 Å) and one longer (3.35 Å) V(1)-Ir(1) bond length. There is one shorter (2.23 Å) and one longer (2.99 Å) V(1)-Bi(1) bond length. In the second V site, V(2) is bonded in a 9-coordinate geometry to three equivalent V(1), three equivalent Ir(1), and three equivalent Bi(1) atoms. All V(2)-Ir(1) bond lengths are 2.95 Å. All V(2)-Bi(1) bond lengths are 2.92 Å. Ir(1) is bonded in a 15-coordinate geometry to three equivalent V(2), nine equivalent V(1), and three equivalent Bi(1) atoms. All Ir(1)-Bi(1) bond lengths are 2.95 Å. Bi(1) is bonded to three equivalent V(2), six equivalent V(1), and three equivalent Ir(1) atoms to form a mixture of distorted corner and edge-sharing BiV9Ir3 cuboctahedra.