data_[Li2Ti2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ti  1.5400  1.4000  0.8517
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [7.2638]
_cell_length_b [7.2638]
_cell_length_c [6.8349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [LiTiI3]
_chemical_formula_sum '[Li2 Ti2 I6]'
_cell_volume [312.3117]
_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
[
  Li  Li0  2  0.6667  0.3333  0.5000  1.0
  Ti  Ti1  2  0.0000  0.0000  0.0000  1.0
  I  I2  6  0.0017  0.3221  0.2500  1.0
]