data_NaIO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   126.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaIO3
_chemical_formula_sum   'Na1 I1 O3'
_cell_volume   76.05
_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
  Na  Na1  1  0.0  0.0  0.44  1.0
  I  I0  1  0.97  0.0  0.0  1.0
  O  O2  1  0.0  0.0  0.0  1.0
  O  O3  1  0.99  0.03  0.44  1.0
  O  O4  1  0.99  0.97  0.44  1.0

data_NaIO3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   4.41
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaIO3
_chemical_formula_sum   'Na1 I1 O3'
_cell_volume   76.05
_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
  Na  Na0  1  0.0  0.0  0.44  1.0
  I  I1  1  0.0  0.97  0.0  1.0
  O  O2  1  0.0  0.0  0.0  1.0
  O  O3  1  0.03  0.01  0.44  1.0
  O  O4  1  0.97  0.96  0.44  1.0

Na I O O O