data_[Li3I5]
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 [P31m]
_cell_length_a [7.2189]
_cell_length_b [7.2189]
_cell_length_c [19.2308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Li3I5]
_chemical_formula_sum '[Li3 I5]'
_cell_volume [867.9086]
_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
[
  Li  Li0  2  0.3333  0.6667  0.5029  1
  Li  Li1  1  0.0000  0.0000  0.4349  1
  I  I2  3  0.0000  0.3648  0.4239  1
  I  I3  2  0.3333  0.6667  0.6439  1
]