data_TiCdReRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCdReRu
_chemical_formula_sum   'Ti1 Cd1 Re1 Ru1'
_cell_volume   63.94
_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  Ti3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.17  0.17  0.17  1.0
  Re  Re1  1  0.59  0.59  0.59  1.0
  Ru  Ru2  1  0.76  0.76  0.76  1.0

data_TiCdReRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   10.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiCdReRu
_chemical_formula_sum   'Ti3 Cd3 Re3 Ru3'
_cell_volume   191.83
_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  3  0.0  0.0  0.0  1.0
  Cd  Cd1  3  0.0  0.0  0.83  1.0
  Re  Re2  3  0.0  0.0  0.41  1.0
  Ru  Ru3  3  0.0  0.0  0.24  1.0

Ti Cd Re Ru
Ti Cd Re Ru 0 1 o o o 2 3 o o o 
TiReRuCd crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 8-coordinate geometry to three equivalent Re(1), four equivalent Ru(1), and one Cd(1) atom. All Ti(1)-Re(1) bond lengths are 2.74 Å. There is one shorter (2.63 Å) and three longer (2.79 Å) Ti(1)-Ru(1) bond lengths. The Ti(1)-Cd(1) bond length is 1.91 Å. Re(1) is bonded in a distorted single-bond geometry to three equivalent Ti(1) and one Ru(1) atom. The Re(1)-Ru(1) bond length is 1.91 Å. Ru(1) is bonded in a 1-coordinate geometry to four equivalent Ti(1) and one Re(1) atom. Cd(1) is bonded in a distorted single-bond geometry to one Ti(1) atom.