data_TiSb3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSb3Ir
_chemical_formula_sum   'Ti1 Sb3 Ir1'
_cell_volume   137.6
_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  Ti4  1  0.0  0.0  0.0  1.0
  Sb  Sb0  1  0.58  0.0  0.58  1.0
  Sb  Sb1  1  0.58  0.58  0.0  1.0
  Sb  Sb2  1  0.0  0.58  0.58  1.0
  Ir  Ir3  1  0.58  0.58  0.58  1.0

data_TiSb3Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.3
_cell_length_b   7.3
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiSb3Ir
_chemical_formula_sum   'Ti3 Sb9 Ir3'
_cell_volume   412.81
_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
  Sb  Sb1  9  0.19  0.39  0.39  1.0
  Ir  Ir2  3  0.0  0.0  0.58  1.0

Ti Sb Sb Sb Ir
TiIrSb3 crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 3-coordinate geometry to three equivalent Sb(1) atoms. All Ti(1)-Sb(1) bond lengths are 3.06 Å. Ir(1) is bonded to six equivalent Sb(1) atoms to form distorted corner-sharing IrSb6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.16 Å) and three longer (3.00 Å) Ir(1)-Sb(1) bond lengths. Sb(1) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Ir(1) atoms.