data_TiI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   7.12
_cell_length_c   25.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiI3
_chemical_formula_sum   'Ti2 I6'
_cell_volume   1155.58
_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  0.73  0.75  0.26  1.0
  Ti  Ti1  1  0.27  0.75  0.26  1.0
  I  I2  1  0.5  0.59  0.18  1.0
  I  I3  1  0.0  0.91  0.19  1.0
  I  I4  1  0.5  0.08  0.26  1.0
  I  I5  1  0.0  0.44  0.26  1.0
  I  I6  1  0.0  0.91  0.34  1.0
  I  I7  1  0.5  0.59  0.34  1.0

Ti Ti I I I I I I 0 2 o o o 0 7 o o o 0 4 o + o 0 1 o o o 0 5 + o o 0 3 + o o 0 6 + o o 1 5 o o o 1 3 o o o 1 6 o o o 1 2 o o o 1 7 o o o 1 4 o + o 
data_TiI3
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   6.41
_cell_length_b   25.34
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   TiI3
_chemical_formula_sum   'Ti2 I6'
_cell_volume   1155.58
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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  0.27  0.0  0.25  1.0
  I  I1  2  0.0  0.08  0.09  1.0
  I  I2  2  0.5  0.08  0.41  1.0
  I  I3  1  0.0  0.0  0.56  1.0
  I  I4  1  0.5  0.0  0.92  1.0

Ti Ti I I I I I I