data_Ti3AsI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3AsI
_chemical_formula_sum   'Ti3 As1 I1'
_cell_volume   124.29
_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  0.5  0.0  0.5  1.0
  Ti  Ti3  1  0.5  0.5  0.0  1.0
  Ti  Ti4  1  0.0  0.5  0.5  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  I  I0  1  0.5  0.5  0.5  1.0

data_Ti3AsI
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   Ti3AsI
_chemical_formula_sum   'Ti3 As1 I1'
_cell_volume   124.29
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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  0.5  0.5  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  I  I2  1  0.5  0.5  0.5  1.0

Ti Ti Ti As I
Ti3AsI is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ti(1) is bonded in a linear geometry to four equivalent As(1) and two equivalent I(1) atoms. There are a spread of Ti(1)-As(1) bond distances ranging from 3.50-3.56 Å. There is one shorter (2.47 Å) and one longer (2.52 Å) Ti(1)-I(1) bond length. As(1) is bonded to twelve equivalent Ti(1) atoms to form distorted AsTi12 cuboctahedra that share corners with twelve equivalent As(1)Ti12 cuboctahedra, faces with six equivalent As(1)Ti12 cuboctahedra, and faces with eight equivalent I(1)Ti6 octahedra. I(1) is bonded to six equivalent Ti(1) atoms to form ITi6 octahedra that share corners with six equivalent I(1)Ti6 octahedra and faces with eight equivalent As(1)Ti12 cuboctahedra. The corner-sharing octahedra are not tilted.