data_[Ti2S8I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3086]
_cell_length_b [7.5377]
_cell_length_c [7.6695]
_cell_angle_alpha [96.4905]
_cell_angle_beta [101.4727]
_cell_angle_gamma [102.3810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TiS4I]
_chemical_formula_sum '[Ti2 S8 I2]'
_cell_volume [344.4535]
_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  2  0.2520  0.0003  0.9997  1.0
  S  S1  2  0.0130  0.8647  0.1964  1.0
  S  S2  2  0.0836  0.2634  0.0688  1.0
  S  S3  2  0.4222  0.9403  0.7388  1.0
  S  S4  2  0.4762  0.7923  0.1243  1.0
  I  I5  2  0.2504  0.4841  0.5160  1.0
]