data_LiI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   4.26
_cell_angle_alpha   57.06
_cell_angle_beta   57.06
_cell_angle_gamma   57.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiI
_chemical_formula_sum   'Li1 I1'
_cell_volume   51.13
_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  Li1  1  0.0  0.0  0.0  1.0
  I  I0  1  0.0  0.0  0.34  1.0

data_LiI
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.06
_cell_length_b   4.07
_cell_length_c   4.26
_cell_angle_alpha   90.0
_cell_angle_beta   123.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiI
_chemical_formula_sum   'Li2 I2'
_cell_volume   102.27
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  I  I1  2  0.0  0.0  0.34  1.0

Li I
Li I 0 1 o o o 