data_[Ti4I12]
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 [Cm]
_cell_length_a [10.1651]
_cell_length_b [10.4290]
_cell_length_c [18.6337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiI3]
_chemical_formula_sum '[Ti4 I12]'
_cell_volume [1975.4020]
_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  4  0.1208  0.2413  0.4854  1
  I  I1  4  0.1385  0.1941  0.6200  1
  I  I2  4  0.3673  0.3169  0.4345  1
  I  I3  2  0.0444  0.5000  0.4924  1
  I  I4  2  0.1873  0.0000  0.4250  1
]