data_H6OF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.67
_cell_length_c   6.23
_cell_angle_alpha   65.31
_cell_angle_beta   69.69
_cell_angle_gamma   73.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H6OF4
_chemical_formula_sum   'H12 O2 F8'
_cell_volume   154.41
_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
  H  H8  1  0.65  0.28  0.4  1.0
  H  H9  1  0.85  0.05  0.62  1.0
  H  H10  1  0.73  0.22  0.16  1.0
  H  H11  1  0.39  0.99  0.1  1.0
  H  H12  1  0.21  0.29  0.39  1.0
  H  H13  1  0.82  0.05  0.29  1.0
  H  H14  1  0.13  0.48  0.17  1.0
  H  H15  1  0.74  0.23  0.07  1.0
  H  H16  1  0.56  0.54  0.36  1.0
  H  H17  1  0.22  0.3  0.3  1.0
  H  H18  1  0.1  0.47  0.84  1.0
  H  H19  1  0.31  0.24  0.06  1.0
  O  O20  1  0.18  0.75  0.95  1.0
  O  O21  1  0.77  0.77  0.51  1.0
  F  F0  1  0.85  0.69  0.58  1.0
  F  F1  1  0.62  0.08  0.19  1.0
  F  F2  1  0.78  0.98  0.43  1.0
  F  F3  1  0.05  0.99  0.15  1.0
  F  F4  1  0.9  0.53  0.31  1.0
  F  F5  1  0.17  0.54  0.03  1.0
  F  F6  1  0.33  0.44  0.27  1.0
  F  F7  1  0.11  0.83  0.88  1.0

data_H6OF4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.19
_cell_length_b   5.67
_cell_length_c   6.23
_cell_angle_alpha   65.31
_cell_angle_beta   69.69
_cell_angle_gamma   73.64
_symmetry_Int_Tables_number   2
_chemical_formula_structural   H6OF4
_chemical_formula_sum   'H12 O2 F8'
_cell_volume   154.41
_cell_formula_units_Z   2
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
  H  H0  2  0.08  0.28  0.13  1.0
  H  H1  2  0.17  0.02  0.17  1.0
  H  H2  2  0.25  0.96  0.93  1.0
  H  H3  2  0.27  0.97  0.84  1.0
  H  H4  2  0.35  0.79  0.06  1.0
  H  H5  2  0.37  0.79  0.39  1.0
  O  O6  2  0.29  0.51  0.28  1.0
  F  F7  2  0.15  0.82  0.96  1.0
  F  F8  2  0.3  0.72  0.2  1.0
  F  F9  2  0.37  0.43  0.35  1.0
  F  F10  2  0.42  0.27  0.08  1.0

H H H H H H H H H H H H O O F F F F F F F F
H H H H H H H H H H H H O O F F F F F F F F 0 8 o o o 0 5 o o o 0 2 o o o 0 16 o - o 0 1 o o o 1 16 o - o 2 7 o o o 2 15 o o o 3 11 o + o 4 9 o o o 4 20 o o o 5 16 o - o 5 17 + - o 6 19 o o o 6 11 o o o 6 18 - o o 7 15 o o o 9 11 o o o 9 20 o o o 10 11 o o + 10 19 o o + 11 19 o o o 12 21 o o o 13 14 o o o 