data_TiCdRe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCdRe4
_chemical_formula_sum   'Ti1 Cd1 Re4'
_cell_volume   101.48
_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  Ti5  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.85  0.85  0.85  1.0
  Re  Re1  1  0.78  0.78  0.63  1.0
  Re  Re2  1  0.78  0.63  0.78  1.0
  Re  Re3  1  0.63  0.78  0.78  1.0
  Re  Re4  1  0.63  0.63  0.63  1.0

data_TiCdRe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiCdRe4
_chemical_formula_sum   'Ti3 Cd3 Re12'
_cell_volume   304.45
_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  0.15  1.0
  Re  Re2  9  0.1  0.05  0.27  1.0
  Re  Re3  3  0.0  0.0  0.37  1.0

Ti Cd Re Re Re Re
TiRe4Cd crystallizes in the trigonal R3m space group. Ti(1) is bonded to three equivalent Re(1), three equivalent Re(2), and one Cd(1) atom to form distorted corner-sharing TiCdRe6 tetrahedra. All Ti(1)-Re(1) bond lengths are 2.68 Å. All Ti(1)-Re(2) bond lengths are 3.06 Å. The Ti(1)-Cd(1) bond length is 1.91 Å. There are two inequivalent Re sites. In the first Re site, Re(2) is bonded in a 9-coordinate geometry to three equivalent Ti(1), three equivalent Re(1), and three equivalent Cd(1) atoms. All Re(2)-Re(1) bond lengths are 1.36 Å. All Re(2)-Cd(1) bond lengths are 3.33 Å. In the second Re site, Re(1) is bonded in a 5-coordinate geometry to one Ti(1), one Re(2), two equivalent Re(1), and one Cd(1) atom. Both Re(1)-Re(1) bond lengths are 0.78 Å. The Re(1)-Cd(1) bond length is 1.65 Å. Cd(1) is bonded in a 4-coordinate geometry to one Ti(1), three equivalent Re(1), and three equivalent Re(2) atoms.