data_Ti2CrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CrRu
_chemical_formula_sum   'Ti2 Cr1 Ru1'
_cell_volume   56.94
_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  0.52  0.52  0.65  1.0
  Ti  Ti3  1  0.52  0.52  0.51  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.08  1.0

data_Ti2CrRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2CrRu
_chemical_formula_sum   'Ti4 Cr2 Ru2'
_cell_volume   113.89
_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  0.02  0.5  0.51  1.0
  Ti  Ti1  2  0.02  0.5  0.65  1.0
  Cr  Cr2  2  0.0  0.0  0.0  1.0
  Ru  Ru3  2  0.0  0.0  0.08  1.0

Ti Ti Cr Ru
Ti Ti Cr Ru 0 1 o o o 2 3 o o o 
(Ti)2CrRu is beta oxygen-derived structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CrRu clusters and two Ti clusters. In each CrRu cluster, Cr(1) is bonded in a single-bond geometry to one Ru(1) atom. The Cr(1)-Ru(1) bond length is 0.48 Å. Ru(1) is bonded in a single-bond geometry to one Cr(1) atom. In each Ti cluster, there are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Ti(2) atom. The Ti(1)-Ti(2) bond length is 0.86 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Ti(1) atom.