data_[Li4I4]
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 [4.4157]
_cell_length_b [17.9798]
_cell_length_c [14.8507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4541]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [LiI]
_chemical_formula_sum '[Li4 I4]'
_cell_volume [1178.6739]
_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
[
  Li  Li0  2  0.0356  0.4680  0.3670  1
  Li  Li1  2  0.4892  0.5384  0.8832  1
  I  I2  2  0.4726  0.5346  0.7091  1
  I  I3  1  0.0000  0.3760  0.5000  1
  I  I4  1  0.0000  0.5418  0.0000  1
]