data_Mg2TiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiRu
_chemical_formula_sum   'Mg2 Ti1 Ru1'
_cell_volume   67.47
_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
  Mg  Mg0  1  0.72  0.72  0.52  1.0
  Mg  Mg1  1  0.72  0.72  0.17  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.0  0.85  1.0

data_Mg2TiRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2TiRu
_chemical_formula_sum   'Mg4 Ti2 Ru2'
_cell_volume   134.94
_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
  Mg  Mg0  2  0.22  0.5  0.17  1.0
  Mg  Mg1  2  0.22  0.5  0.52  1.0
  Ti  Ti2  2  0.0  0.0  0.0  1.0
  Ru  Ru3  2  0.0  0.0  0.85  1.0

Mg Mg Ti Ru
Mg Mg Ti Ru 0 1 o o o 0 3 + + o 1 2 + + o 2 3 o o - 
Mg2TiRu crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Mg2TiRu clusters. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to one Ru(1) atom. The Mg(1)-Ru(1) bond length is 2.30 Å. In the second Mg site, Mg(2) is bonded in a distorted single-bond geometry to one Ti(1) atom. The Mg(2)-Ti(1) bond length is 1.69 Å. Ti(1) is bonded in a distorted single-bond geometry to one Mg(2) and one Ru(1) atom. The Ti(1)-Ru(1) bond length is 0.86 Å. Ru(1) is bonded in a distorted single-bond geometry to one Mg(1) and one Ti(1) atom.