data_[Ti2I13]
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 [P-1]
_cell_length_a [7.8834]
_cell_length_b [9.8632]
_cell_length_c [11.5483]
_cell_angle_alpha [72.4727]
_cell_angle_beta [81.4986]
_cell_angle_gamma [86.3328]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti2I13]
_chemical_formula_sum '[Ti2 I13]'
_cell_volume [846.6718]
_cell_formula_units_Z [1]
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  0.1360  0.1268  0.1617  1.0
  I  I1  2  0.0103  0.6544  0.0167  1.0
  I  I2  2  0.1236  0.8713  0.6724  1.0
  I  I3  2  0.1327  0.3976  0.4472  1.0
  I  I4  2  0.2620  0.8779  0.2728  1.0
  I  I5  2  0.3098  0.3165  0.2429  1.0
  I  I6  2  0.4562  0.2085  0.0224  1.0
  I  I7  1  0.0000  0.0000  0.0000  1.0
]