data_TiV2Ru
_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   145.36
_cell_angle_beta   129.47
_cell_angle_gamma   62.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV2Ru
_chemical_formula_sum   'Ti1 V2 Ru1'
_cell_volume   56.29
_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  Ti1  1  0.0  0.0  0.12  1.0
  V  V2  1  0.0  0.16  0.05  1.0
  V  V3  1  0.0  0.0  0.51  1.0
  Ru  Ru0  1  0.0  0.16  0.28  1.0

data_TiV2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.32
_cell_length_c   5.06
_cell_angle_alpha   115.27
_cell_angle_beta   107.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV2Ru
_chemical_formula_sum   'Ti1 V2 Ru1'
_cell_volume   56.29
_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  0.12  0.12  1.0
  V  V1  1  0.0  0.51  0.51  1.0
  V  V2  1  0.84  0.89  0.89  1.0
  Ru  Ru3  1  0.84  0.12  0.12  1.0

Ti V V Ru
Ti V V Ru 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 1 2 o o - 2 3 o o o 
TiV2Ru crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TiV2Ru cluster. Ti(1) is bonded in a single-bond geometry to one V(1) and one Ru(1) atom. The Ti(1)-V(1) bond length is 1.11 Å. The Ti(1)-Ru(1) bond length is 0.48 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to one Ti(1) and one Ru(1) atom. The V(1)-Ru(1) bond length is 1.14 Å. In the second V site, V(2) is bonded in a 1-coordinate geometry to one Ru(1) atom. The V(2)-Ru(1) bond length is 1.90 Å. Ru(1) is bonded in a single-bond geometry to one Ti(1), one V(1), and one V(2) atom.