data_TiVIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   2.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiVIr2
_chemical_formula_sum   'Ti1 V1 Ir2'
_cell_volume   58.08
_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  0.84  0.0  0.0  1.0
  Ir  Ir0  1  0.42  0.2  0.42  1.0
  Ir  Ir1  1  0.42  0.8  0.42  1.0

data_TiVIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   103.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiVIr2
_chemical_formula_sum   'Ti1 V1 Ir2'
_cell_volume   58.08
_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  Ti0  1  0.0  0.0  0.0  1.0
  V  V1  1  -0.0  0.84  0.0  1.0
  Ir  Ir2  1  0.42  0.42  0.2  1.0
  Ir  Ir3  1  0.42  0.42  0.8  1.0

Ti V Ir Ir
Ti V Ir Ir 0 1 - o o 2 3 o - o 
TiVIr2 crystallizes in the triclinic P1 space group. Ti(1) is bonded in a 1-coordinate geometry to one V(1), two equivalent Ir(1), and two equivalent Ir(2) atoms. The Ti(1)-V(1) bond length is 0.75 Å. There is one shorter (2.27 Å) and one longer (2.53 Å) Ti(1)-Ir(1) bond length. There is one shorter (2.61 Å) and one longer (2.84 Å) Ti(1)-Ir(2) bond length. V(1) is bonded in a 1-coordinate geometry to one Ti(1), two equivalent Ir(1), and two equivalent Ir(2) atoms. There is one shorter (2.61 Å) and one longer (2.84 Å) V(1)-Ir(1) bond length. There is one shorter (2.27 Å) and one longer (2.53 Å) V(1)-Ir(2) bond length. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), two equivalent V(1), two equivalent Ir(1), and two equivalent Ir(2) atoms. Both Ir(1)-Ir(1) bond lengths are 2.85 Å. There is one shorter (1.84 Å) and one longer (2.74 Å) Ir(1)-Ir(2) bond length. In the second Ir site, Ir(2) is bonded in a 8-coordinate geometry to two equivalent Ti(1), two equivalent V(1), two equivalent Ir(1), and two equivalent Ir(2) atoms. Both Ir(2)-Ir(2) bond lengths are 2.85 Å.