data_HIO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.71
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HIO3
_chemical_formula_sum   'H4 I4 O12'
_cell_volume   229.65
_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
  H  H0  1  0.95  0.73  0.0  1.0
  H  H1  1  0.4  0.88  0.75  1.0
  H  H2  1  0.08  0.98  0.76  1.0
  H  H3  1  0.27  0.84  0.51  1.0
  I  I4  1  0.83  0.3  0.23  1.0
  I  I5  1  0.53  0.16  0.53  1.0
  I  I6  1  0.2  0.41  0.98  1.0
  I  I7  1  0.15  0.55  0.28  1.0
  O  O8  1  0.5  0.95  0.43  1.0
  O  O9  1  0.51  0.99  0.59  1.0
  O  O10  1  0.09  0.14  0.8  1.0
  O  O11  1  0.26  1.0  0.95  1.0
  O  O12  1  0.84  0.13  0.16  1.0
  O  O13  1  0.85  0.8  0.33  1.0
  O  O14  1  0.18  0.76  0.18  1.0
  O  O15  1  0.51  0.72  0.35  1.0
  O  O16  1  0.94  0.57  0.56  1.0
  O  O17  1  0.42  0.72  0.71  1.0
  O  O18  1  0.84  0.58  0.92  1.0
  O  O19  1  0.18  0.91  0.08  1.0

data_HIO3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.35
_cell_length_b   5.71
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HIO3
_chemical_formula_sum   'H4 I4 O12'
_cell_volume   229.65
_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
  H  H0  1  0.08  0.98  0.76  1.0
  H  H1  1  0.27  0.84  0.51  1.0
  H  H2  1  0.4  0.88  0.75  1.0
  H  H3  1  0.95  0.73  0.0  1.0
  I  I4  1  0.15  0.55  0.28  1.0
  I  I5  1  0.2  0.41  0.98  1.0
  I  I6  1  0.53  0.16  0.53  1.0
  I  I7  1  0.83  0.3  0.23  1.0
  O  O8  1  0.09  0.14  0.8  1.0
  O  O9  1  0.18  0.91  0.08  1.0
  O  O10  1  0.18  0.76  0.18  1.0
  O  O11  1  0.26  1.0  0.95  1.0
  O  O12  1  0.42  0.72  0.71  1.0
  O  O13  1  0.5  0.95  0.43  1.0
  O  O14  1  0.51  0.72  0.35  1.0
  O  O15  1  0.51  0.99  0.59  1.0
  O  O16  1  0.84  0.13  0.16  1.0
  O  O17  1  0.84  0.58  0.92  1.0
  O  O18  1  0.85  0.8  0.33  1.0
  O  O19  1  0.94  0.57  0.56  1.0

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