data_TiIr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr5
_chemical_formula_sum   'Ti1 Ir5'
_cell_volume   95.24
_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
  Ir  Ir0  1  0.53  0.53  0.72  1.0
  Ir  Ir1  1  0.44  0.44  0.44  1.0
  Ir  Ir2  1  0.72  0.53  0.53  1.0
  Ir  Ir3  1  0.72  0.72  0.72  1.0
  Ir  Ir4  1  0.53  0.72  0.53  1.0

data_TiIr5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiIr5
_chemical_formula_sum   'Ti3 Ir15'
_cell_volume   285.72
_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
  Ir  Ir1  9  0.07  0.13  0.41  1.0
  Ir  Ir2  3  0.0  0.0  0.28  1.0
  Ir  Ir3  3  0.0  0.0  0.56  1.0

Ti Ir Ir Ir Ir Ir
Ti Ir Ir Ir Ir Ir 0 4 - - - 0 4 - - o 0 4 - o - 0 4 o - - 0 5 - - o 0 5 o - - 0 3 - - o 0 3 - o - 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 5 o o o 1 3 o o o 1 2 o o o 1 4 o o o 2 5 o o o 2 3 o o o 3 5 o o o 3 4 o o o 4 5 o o o 
TiIr5 crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 13-coordinate geometry to three equivalent Ir(2), four equivalent Ir(3), and six equivalent Ir(1) atoms. All Ti(1)-Ir(2) bond lengths are 3.23 Å. There are three shorter (3.04 Å) and one longer (3.48 Å) Ti(1)-Ir(3) bond length. All Ti(1)-Ir(1) bond lengths are 2.87 Å. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 2-coordinate geometry to two equivalent Ti(1), one Ir(3), two equivalent Ir(1), and two equivalent Ir(2) atoms. The Ir(1)-Ir(3) bond length is 1.74 Å. Both Ir(1)-Ir(1) bond lengths are 1.00 Å. There is one shorter (2.03 Å) and one longer (3.27 Å) Ir(1)-Ir(2) bond length. In the second Ir site, Ir(2) is bonded in a 12-coordinate geometry to three equivalent Ti(1), three equivalent Ir(3), and six equivalent Ir(1) atoms. All Ir(2)-Ir(3) bond lengths are 3.02 Å. In the third Ir site, Ir(3) is bonded in a 10-coordinate geometry to four equivalent Ti(1), three equivalent Ir(1), and three equivalent Ir(2) atoms.