data_TaTi3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi3I
_chemical_formula_sum   'Ta1 Ti3 I1'
_cell_volume   120.94
_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
  Ta  Ta4  1  0.47  0.47  0.47  1.0
  Ti  Ti1  1  0.47  0.0  0.47  1.0
  Ti  Ti2  1  0.47  0.47  0.0  1.0
  Ti  Ti3  1  0.0  0.47  0.47  1.0
  I  I0  1  0.0  0.0  0.0  1.0

data_TaTi3I
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   8.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaTi3I
_chemical_formula_sum   'Ta3 Ti9 I3'
_cell_volume   362.81
_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
  Ta  Ta0  3  0.0  0.0  0.47  1.0
  Ti  Ti1  9  0.02  0.51  0.98  1.0
  I  I2  3  0.0  0.0  0.0  1.0

Ta Ti Ti Ti I
Ta Ti Ti Ti I 0 3 o o o 0 3 + o o 0 1 o o o 0 1 o + o 0 2 o o o 0 2 o o + 0 4 o o o 1 4 + o + 1 4 + o o 1 4 o o + 1 4 o o o 2 4 + + o 2 4 + o o 2 4 o + o 2 4 o o o 3 4 o + + 3 4 o + o 3 4 o o + 3 4 o o o 
Ti3TaI is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 5-coordinate geometry to two equivalent Ta(1) and four equivalent I(1) atoms. There is one shorter (2.34 Å) and one longer (2.61 Å) Ti(1)-Ta(1) bond length. There are a spread of Ti(1)-I(1) bond distances ranging from 3.31-3.69 Å. Ta(1) is bonded to six equivalent Ti(1) atoms to form TaTi6 octahedra that share corners with six equivalent Ta(1)Ti6 octahedra and faces with eight equivalent I(1)Ti12 cuboctahedra. The corner-sharing octahedra are not tilted. I(1) is bonded to twelve equivalent Ti(1) atoms to form distorted ITi12 cuboctahedra that share corners with twelve equivalent I(1)Ti12 cuboctahedra, faces with six equivalent I(1)Ti12 cuboctahedra, and faces with eight equivalent Ta(1)Ti6 octahedra.