data_Ti4ReIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4ReIr
_chemical_formula_sum   'Ti4 Re1 Ir1'
_cell_volume   92.2
_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  0.69  0.48  0.69  1.0
  Ti  Ti3  1  0.48  0.69  0.69  1.0
  Ti  Ti4  1  0.48  0.48  0.48  1.0
  Ti  Ti5  1  0.69  0.69  0.48  1.0
  Re  Re1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.79  0.79  0.79  1.0

data_Ti4ReIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti4ReIr
_chemical_formula_sum   'Ti12 Re3 Ir3'
_cell_volume   276.61
_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  0.14  0.07  0.38  1.0
  Ti  Ti1  3  0.0  0.0  0.52  1.0
  Re  Re2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.21  1.0

Ti Ti Ti Ti Re Ir
Ti Ti Ti Ti Re Ir 0 1 o o o 0 3 o o o 0 2 o o o 0 4 + o + 0 5 o o o 1 3 o o o 1 2 o o o 1 4 o + + 1 5 o o o 2 3 o o o 3 4 + + o 3 5 o o o 4 5 - - - 
Ti4ReIr crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to one Ti(2), two equivalent Ti(1), one Re(1), and one Ir(1) atom. The Ti(1)-Ti(2) bond length is 1.86 Å. Both Ti(1)-Ti(1) bond lengths are 1.07 Å. The Ti(1)-Re(1) bond length is 2.38 Å. The Ti(1)-Ir(1) bond length is 2.22 Å. In the second Ti site, Ti(2) is bonded in a 9-coordinate geometry to three equivalent Ti(1), three equivalent Re(1), and three equivalent Ir(1) atoms. All Ti(2)-Re(1) bond lengths are 3.45 Å. All Ti(2)-Ir(1) bond lengths are 2.94 Å. Re(1) is bonded in a 4-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), and one Ir(1) atom. The Re(1)-Ir(1) bond length is 2.57 Å. Ir(1) is bonded in a 7-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), and one Re(1) atom.