data_TiVIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.89
_cell_length_b   8.89
_cell_length_c   8.89
_cell_angle_alpha   17.96
_cell_angle_beta   17.96
_cell_angle_gamma   17.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiVIr2
_chemical_formula_sum   'Ti1 V1 Ir2'
_cell_volume   58.44
_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
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.12  1.0
  Ir  Ir0  1  0.0  0.0  0.51  1.0
  Ir  Ir1  1  0.0  0.0  0.74  1.0

data_TiVIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.81
_cell_length_b   2.78
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   100.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiVIr2
_chemical_formula_sum   'Ti2 V2 Ir4'
_cell_volume   116.88
_cell_formula_units_Z   2
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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  V  V1  2  0.0  0.0  0.88  1.0
  Ir  Ir2  2  0.0  0.0  0.26  1.0
  Ir  Ir3  2  0.0  0.0  0.49  1.0

Ti V Ir Ir
Ti V Ir Ir 0 1 o o o 0 3 o o - 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 
TiVIr2 crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a distorted linear geometry to one V(1) and one Ir(2) atom. The Ti(1)-V(1) bond length is 1.10 Å. The Ti(1)-Ir(2) bond length is 2.30 Å. V(1) is bonded in a single-bond geometry to one Ti(1) and one Ir(1) atom. The V(1)-Ir(1) bond length is 3.40 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 8-coordinate geometry to one V(1), one Ir(2), and six equivalent Ir(1) atoms. The Ir(1)-Ir(2) bond length is 2.09 Å. All Ir(1)-Ir(1) bond lengths are 2.78 Å. In the second Ir site, Ir(2) is bonded in a 1-coordinate geometry to one Ti(1) and one Ir(1) atom.