data_[Li3I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [8.7934]
_cell_length_b [8.1425]
_cell_length_c [17.6135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [LiI]
_chemical_formula_sum '[Li3 I3]'
_cell_volume [1261.1266]
_cell_formula_units_Z [3]
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  0.0020  0.6840  0.5742  1
  Li  Li1  1  0.0000  0.0624  0.5000  1
  I  I2  2  0.2315  0.8462  0.4984  1
  I  I3  1  0.0000  0.3903  0.5000  1
]