data_MgTi3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi3I
_chemical_formula_sum   'Mg1 Ti3 I1'
_cell_volume   125.71
_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
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  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
  I  I0  1  0.5  0.5  0.5  1.0

data_MgTi3I
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   MgTi3I
_chemical_formula_sum   'Mg1 Ti3 I1'
_cell_volume   125.71
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  3  0.0  0.5  0.5  1.0
  I  I2  1  0.5  0.5  0.5  1.0

Mg Ti Ti Ti I
MgTi3I is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Mg(1) is bonded to twelve equivalent Ti(1) atoms to form MgTi12 cuboctahedra that share corners with twelve equivalent Mg(1)Ti12 cuboctahedra, faces with six equivalent Mg(1)Ti12 cuboctahedra, and faces with eight equivalent I(1)Ti6 octahedra. There are a spread of Mg(1)-Ti(1) bond distances ranging from 3.51-3.58 Å. Ti(1) is bonded in a linear geometry to four equivalent Mg(1) and two equivalent I(1) atoms. There is one shorter (2.48 Å) and one longer (2.53 Å) Ti(1)-I(1) bond length. 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 Mg(1)Ti12 cuboctahedra. The corner-sharing octahedra are not tilted.