data_[Ti6I6]
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 [Amm2]
_cell_length_a [3.6368]
_cell_length_b [12.1665]
_cell_length_c [6.8748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TiI]
_chemical_formula_sum '[Ti6 I6]'
_cell_volume [304.1905]
_cell_formula_units_Z [6]
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  4  0.5000  0.1757  0.5693  1
  Ti  Ti1  2  0.0000  0.0000  0.5310  1
  I  I2  4  0.0000  0.1688  0.2490  1
  I  I3  2  0.5000  0.0000  0.8345  1
]