data_Ti3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Ru
_chemical_formula_sum   'Ti6 Ru2'
_cell_volume   126.09
_cell_formula_units_Z   2
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  0.51  0.76  0.0  1.0
  Ti  Ti3  1  0.51  0.25  0.0  1.0
  Ti  Ti4  1  0.76  0.0  0.51  1.0
  Ti  Ti5  1  0.0  0.51  0.76  1.0
  Ti  Ti6  1  0.0  0.51  0.25  1.0
  Ti  Ti7  1  0.25  0.0  0.51  1.0
  Ru  Ru0  1  0.51  0.51  0.51  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0

data_Ti3Ru
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.09
_cell_length_b   7.09
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ti3Ru
_chemical_formula_sum   'Ti18 Ru6'
_cell_volume   378.26
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.0  0.75  0.25  1.0
  Ti  Ti1  9  0.0  0.25  0.76  1.0
  Ru  Ru2  3  0.0  0.0  0.0  1.0
  Ru  Ru3  3  0.0  0.0  0.51  1.0

Ti Ti Ti Ti Ti Ti Ru Ru
Ti3Ru crystallizes in the trigonal R3 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two equivalent Ti(2), two equivalent Ru(1), and two equivalent Ru(2) atoms. There is one shorter (2.47 Å) and one longer (2.54 Å) Ti(1)-Ti(2) bond length. There is one shorter (2.78 Å) and one longer (2.84 Å) Ti(1)-Ru(1) bond length. There is one shorter (2.75 Å) and one longer (2.81 Å) Ti(1)-Ru(2) bond length. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Ru(1), and two equivalent Ru(2) atoms. There is one shorter (2.78 Å) and one longer (2.84 Å) Ti(2)-Ru(1) bond length. There is one shorter (2.78 Å) and one longer (2.84 Å) Ti(2)-Ru(2) bond length. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to six equivalent Ti(1) and six equivalent Ti(2) atoms to form a mixture of edge and face-sharing RuTi12 cuboctahedra. In the second Ru site, Ru(2) is bonded to six equivalent Ti(1) and six equivalent Ti(2) atoms to form a mixture of edge and face-sharing RuTi12 cuboctahedra.