data_LiH2IO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   4.32
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiH2IO
_chemical_formula_sum   'Li2 H4 I2 O2'
_cell_volume   150.32
_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  Li6  1  0.13  0.0  0.0  1.0
  Li  Li7  1  0.0  0.0  0.0  1.0
  H  H0  1  0.57  0.77  0.59  1.0
  H  H1  1  0.7  0.77  0.97  1.0
  H  H2  1  0.57  0.54  0.59  1.0
  H  H3  1  0.7  0.54  0.97  1.0
  I  I4  1  0.7  0.16  0.14  1.0
  I  I5  1  0.57  0.16  0.42  1.0
  O  O8  1  0.57  0.0  0.21  1.0
  O  O9  1  0.7  0.0  0.35  1.0

data_LiH2IO
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   5.56
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiH2IO
_chemical_formula_sum   'Li2 H4 I2 O2'
_cell_volume   150.32
_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  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.0  0.0  0.13  1.0
  H  H2  1  0.54  0.59  0.57  1.0
  H  H3  1  0.54  0.97  0.7  1.0
  H  H4  1  0.77  0.59  0.57  1.0
  H  H5  1  0.77  0.97  0.7  1.0
  I  I6  1  0.16  0.14  0.7  1.0
  I  I7  1  0.16  0.42  0.57  1.0
  O  O8  1  0.0  0.21  0.57  1.0
  O  O9  1  0.0  0.35  0.7  1.0

Li Li H H H H I I O O