data_NaClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03
_cell_length_b   5.01
_cell_length_c   8.53
_cell_angle_alpha   90.0
_cell_angle_beta   110.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaClO3
_chemical_formula_sum   'Na4 Cl4 O12'
_cell_volume   282.02
_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
  Na  Na4  1  0.34  0.69  0.38  1.0
  Na  Na5  1  0.82  0.82  0.37  1.0
  Na  Na6  1  0.26  0.19  0.63  1.0
  Na  Na7  1  0.74  0.33  0.63  1.0
  Cl  Cl0  1  0.23  0.33  0.85  1.0
  Cl  Cl1  1  0.7  0.17  0.85  1.0
  Cl  Cl2  1  0.38  0.84  0.16  1.0
  Cl  Cl3  1  0.85  0.68  0.15  1.0
  O  O8  1  0.35  0.76  0.6  1.0
  O  O9  1  0.83  0.76  0.6  1.0
  O  O10  1  0.69  0.44  0.45  1.0
  O  O11  1  0.16  0.07  0.45  1.0
  O  O12  1  0.95  1.0  0.08  1.0
  O  O13  1  0.47  0.52  0.08  1.0
  O  O14  1  0.61  0.49  0.92  1.0
  O  O15  1  0.13  0.02  0.92  1.0
  O  O16  1  0.92  0.94  0.56  1.0
  O  O17  1  0.39  0.58  0.55  1.0
  O  O18  1  0.25  0.25  0.41  1.0
  O  O19  1  0.73  0.25  0.4  1.0

data_NaClO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.01
_cell_length_b   7.03
_cell_length_c   8.53
_cell_angle_alpha   110.21
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NaClO3
_chemical_formula_sum   'Na4 Cl4 O12'
_cell_volume   282.02
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.18  0.8  0.87  1.0
  Na  Na1  2  0.31  0.28  0.87  1.0
  Cl  Cl2  2  0.17  0.31  0.65  1.0
  Cl  Cl3  2  0.33  0.84  0.65  1.0
  O  O4  2  0.02  0.93  0.58  1.0
  O  O5  2  0.07  0.85  0.05  1.0
  O  O6  2  0.25  0.81  0.1  1.0
  O  O7  2  0.25  0.29  0.1  1.0
  O  O8  2  0.44  0.38  0.05  1.0
  O  O9  2  0.49  0.41  0.58  1.0

Na Na Na Na Cl Cl Cl Cl O O O O O O O O O O O O