data_Ti4CuRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4CuRu
_chemical_formula_sum   'Ti4 Cu1 Ru1'
_cell_volume   92.75
_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  0.48  0.71  0.48  1.0
  Ti  Ti3  1  0.71  0.48  0.48  1.0
  Ti  Ti4  1  0.71  0.71  0.71  1.0
  Ti  Ti5  1  0.48  0.48  0.71  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.39  0.39  0.39  1.0

data_Ti4CuRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti4CuRu
_chemical_formula_sum   'Ti12 Cu3 Ru3'
_cell_volume   278.25
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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  0.08  0.16  0.45  1.0
  Ti  Ti1  3  0.0  0.0  0.29  1.0
  Cu  Cu2  3  0.0  0.0  0.0  1.0
  Ru  Ru3  3  0.0  0.0  0.61  1.0

Ti Ti Ti Ti Cu Ru
Ti4RuCu crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to one Ti(2), two equivalent Ti(1), two equivalent Ru(1), and two equivalent Cu(1) atoms. The Ti(1)-Ti(2) bond length is 2.05 Å. Both Ti(1)-Ti(1) bond lengths are 1.18 Å. There is one shorter (2.16 Å) and one longer (3.08 Å) Ti(1)-Ru(1) bond length. Both Ti(1)-Cu(1) bond lengths are 3.01 Å. In the second Ti site, Ti(2) is bonded in a 9-coordinate geometry to three equivalent Ti(1), three equivalent Ru(1), and three equivalent Cu(1) atoms. All Ti(2)-Ru(1) bond lengths are 2.94 Å. All Ti(2)-Cu(1) bond lengths are 2.98 Å. Ru(1) is bonded to three equivalent Ti(2), six equivalent Ti(1), and three equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing RuTi9Cu3 cuboctahedra. All Ru(1)-Cu(1) bond lengths are 3.01 Å. Cu(1) is bonded in a 12-coordinate geometry to three equivalent Ti(2), six equivalent Ti(1), and three equivalent Ru(1) atoms.