data_[Ti4I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6665]
_cell_length_b [3.7385]
_cell_length_c [15.8392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiI2]
_chemical_formula_sum '[Ti4 I8]'
_cell_volume [393.6499]
_cell_formula_units_Z [4]
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  2  0.1828  0.2500  0.5024  1.0
  Ti  Ti1  2  0.3180  0.7500  0.0024  1.0
  I  I2  2  0.0721  0.2500  0.9039  1.0
  I  I3  2  0.1124  0.7500  0.6291  1.0
  I  I4  2  0.3936  0.7500  0.4039  1.0
  I  I5  2  0.4336  0.2500  0.1292  1.0
]