data_TiI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.26
_cell_length_b   8.26
_cell_length_c   7.01
_cell_angle_alpha   91.22
_cell_angle_beta   91.22
_cell_angle_gamma   62.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiI4
_chemical_formula_sum   'Ti2 I8'
_cell_volume   422.46
_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  Ti0  1  0.03  0.34  0.75  1.0
  Ti  Ti1  1  0.94  0.66  0.25  1.0
  I  I2  1  0.53  0.11  0.48  1.0
  I  I3  1  0.53  0.11  0.02  1.0
  I  I4  1  0.44  0.89  0.52  1.0
  I  I5  1  0.45  0.89  0.98  1.0
  I  I6  1  0.73  0.03  0.73  1.0
  I  I7  1  0.33  0.03  0.77  1.0
  I  I8  1  0.24  0.97  0.27  1.0
  I  I9  1  0.65  0.97  0.24  1.0

data_TiI4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.01
_cell_length_b   8.26
_cell_length_c   8.26
_cell_angle_alpha   62.16
_cell_angle_beta   88.78
_cell_angle_gamma   88.78
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiI4
_chemical_formula_sum   'Ti2 I8'
_cell_volume   422.46
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Ti0  2  0.25  0.04  0.34  1.0
  I  I1  2  0.02  0.46  0.89  1.0
  I  I2  2  0.23  0.34  0.03  1.0
  I  I3  2  0.27  0.75  0.03  1.0
  I  I4  2  0.48  0.45  0.89  1.0

Ti Ti I I I I I I I I
Ti Ti I I I I I I I I 0 7 o o o 1 9 o o o 2 4 o - o 2 9 o - o 2 6 o o o 3 5 o - - 3 9 o - o 3 6 o o - 4 8 o o o 4 7 o + o 5 7 o + o 5 8 o o + 