data_TiIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr3
_chemical_formula_sum   'Ti2 Ir6'
_cell_volume   122.39
_cell_formula_units_Z   2
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  Ti6  1  0.48  0.48  0.48  1.0
  Ti  Ti7  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.48  0.72  0.0  1.0
  Ir  Ir1  1  0.48  0.24  0.0  1.0
  Ir  Ir2  1  0.72  0.0  0.48  1.0
  Ir  Ir3  1  0.0  0.48  0.72  1.0
  Ir  Ir4  1  0.0  0.48  0.24  1.0
  Ir  Ir5  1  0.24  0.0  0.48  1.0

data_TiIr3
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.02
_cell_length_b   7.02
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   TiIr3
_chemical_formula_sum   'Ti6 Ir18'
_cell_volume   367.17
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Ti  Ti1  3  0.0  0.0  0.48  1.0
  Ir  Ir2  9  0.0  0.76  0.24  1.0
  Ir  Ir3  9  0.08  0.4  0.4  1.0

Ti Ti Ir Ir Ir Ir Ir Ir
Ti Ti Ir Ir Ir Ir Ir Ir 0 7 o o o 0 7 o + o 0 6 o o o 0 6 + o o 0 5 o o o 0 5 + o o 0 3 o o o 0 3 o o + 0 4 o o o 0 4 o + o 0 2 o o o 0 2 o o + 1 2 - - o 1 2 o - o 1 4 - o - 1 4 - o o 1 3 - o o 1 3 o o o 1 5 o - - 1 5 o o - 1 6 o - o 1 6 o o o 1 7 o o - 1 7 o o o 2 5 o o - 2 5 + o - 2 6 o o o 2 6 + o o 2 7 o + - 2 7 o + o 2 3 o o o 2 3 o + o 2 4 o + - 2 4 o + o 3 7 o o - 3 7 o o o 3 5 o o - 3 5 + o - 3 6 o o o 3 6 + o o 3 4 o o - 3 4 o o o 4 7 o o o 4 7 + o o 4 6 + - o 4 6 + o o 4 5 + - o 4 5 + o o 5 7 o o o 5 7 o + o 5 6 o o o 5 6 o o + 6 7 o o o 6 7 o + o 
Ir3Ti crystallizes in the trigonal R3 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six Ir(1,1,1,1,1) and six equivalent Ir(2) atoms to form a mixture of edge and face-sharing TiIr12 cuboctahedra. There are three shorter (2.68 Å) and three longer (2.83 Å) Ti(1)-Ir(1,1,1,1,1) bond lengths. There are three shorter (2.68 Å) and three longer (2.83 Å) Ti(1)-Ir(2) bond lengths. In the second Ti site, Ti(2) is bonded to six Ir(1,1,1,1) and six equivalent Ir(2) atoms to form a mixture of edge and face-sharing TiIr12 cuboctahedra. There are three shorter (2.76 Å) and three longer (2.91 Å) Ti(2)-Ir(1,1,1,1) bond lengths. There are three shorter (2.68 Å) and three longer (2.83 Å) Ti(2)-Ir(2) bond lengths. There are seven inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and two equivalent Ir(2) atoms. There is one shorter (2.76 Å) and one longer (2.91 Å) Ir(1)-Ti(2) bond length. There is one shorter (2.40 Å) and one longer (2.57 Å) Ir(1)-Ir(2) bond length. In the second Ir site, Ir(2) is bonded in a 6-coordinate geometry to two equivalent Ti(1); two equivalent Ti(2); and two Ir(1,1) atoms. The Ir(2)-Ir(1) bond length is 2.57 Å. In the third Ir site, Ir(1) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and two equivalent Ir(2) atoms. There is one shorter (2.76 Å) and one longer (2.91 Å) Ir(1)-Ti(2) bond length. There is one shorter (2.40 Å) and one longer (2.57 Å) Ir(1)-Ir(2) bond length. In the fourth Ir site, Ir(1) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and two equivalent Ir(2) atoms. There is one shorter (2.40 Å) and one longer (2.57 Å) Ir(1)-Ir(2) bond length. In the fifth Ir site, Ir(1) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and two equivalent Ir(2) atoms. There is one shorter (2.40 Å) and one longer (2.57 Å) Ir(1)-Ir(2) bond length. In the sixth Ir site, Ir(1) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and two equivalent Ir(2) atoms. There is one shorter (2.40 Å) and one longer (2.57 Å) Ir(1)-Ir(2) bond length. In the seventh Ir site, Ir(1) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and two equivalent Ir(2) atoms. There is one shorter (2.68 Å) and one longer (2.83 Å) Ir(1)-Ti(1) bond length.