data_H2O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   7.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2O2
_chemical_formula_sum   'H8 O8'
_cell_volume   132.37
_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  0.89  0.31  0.89  1.0
  H  H1  1  0.26  0.84  0.74  1.0
  H  H2  1  0.31  0.89  0.82  1.0
  H  H3  1  0.38  0.33  0.96  1.0
  H  H4  1  0.77  0.81  0.81  1.0
  H  H5  1  0.33  0.38  0.74  1.0
  H  H6  1  0.81  0.77  0.89  1.0
  H  H7  1  0.84  0.26  0.96  1.0
  O  O8  1  0.38  0.94  0.17  1.0
  O  O9  1  0.77  0.21  0.02  1.0
  O  O10  1  0.94  0.38  0.54  1.0
  O  O11  1  0.86  0.84  0.24  1.0
  O  O12  1  0.28  0.3  0.09  1.0
  O  O13  1  0.84  0.86  0.46  1.0
  O  O14  1  0.3  0.28  0.61  1.0
  O  O15  1  0.21  0.77  0.68  1.0

data_H2O2
_symmetry_space_group_name_H-M   C2
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   7.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   5
_chemical_formula_structural   H2O2
_chemical_formula_sum   'H16 O16'
_cell_volume   264.74
_cell_formula_units_Z   8
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
  H  H0  4  0.02  0.35  0.61  1.0
  H  H1  4  0.02  0.79  0.54  1.0
  H  H2  4  0.21  0.05  0.39  1.0
  H  H3  4  0.21  0.1  0.46  1.0
  O  O4  4  0.01  0.29  0.26  1.0
  O  O5  4  0.01  0.85  0.89  1.0
  O  O6  4  0.22  0.16  0.82  1.0
  O  O7  4  0.22  0.99  0.33  1.0

H H H H H H H H O O O O O O O O
H H H H H H H H O O O O O O O O 0 7 o o o 1 15 o o o 1 2 o o o 3 12 o o + 4 6 o o o 5 14 o o o 7 9 o o + 8 12 o + o 10 14 + o o 11 13 o o o 