data_BH2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   7.92
_cell_length_c   9.03
_cell_angle_alpha   90.0
_cell_angle_beta   125.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BH2OF3
_chemical_formula_sum   'B4 H8 O4 F12'
_cell_volume   317.62
_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
  B  B0  1  0.3  0.39  0.36  1.0
  B  B1  1  0.94  0.48  0.7  1.0
  B  B2  1  0.9  0.52  0.95  1.0
  B  B3  1  0.25  0.44  0.61  1.0
  H  H4  1  0.55  0.46  0.37  1.0
  H  H5  1  0.2  0.42  0.72  1.0
  H  H6  1  0.65  0.46  0.94  1.0
  H  H7  1  0.0  0.5  0.59  1.0
  H  H8  1  0.2  0.26  0.87  1.0
  H  H9  1  0.85  0.61  0.22  1.0
  H  H10  1  1.0  0.65  0.44  1.0
  H  H11  1  0.35  0.3  0.09  1.0
  O  O12  1  0.85  0.1  0.62  1.0
  O  O13  1  0.5  0.77  0.97  1.0
  O  O14  1  0.35  0.81  0.69  1.0
  O  O15  1  0.7  0.15  0.34  1.0
  F  F16  1  0.12  0.02  0.73  1.0
  F  F17  1  0.77  0.86  0.08  1.0
  F  F18  1  0.07  0.9  0.58  1.0
  F  F19  1  0.43  0.06  0.23  1.0
  F  F20  1  0.07  0.18  0.5  1.0
  F  F21  1  0.72  0.69  0.84  1.0
  F  F22  1  0.12  0.74  0.81  1.0
  F  F23  1  0.48  0.22  0.47  1.0
  F  F24  1  0.86  0.93  0.14  1.0
  F  F25  1  0.21  0.94  0.8  1.0
  F  F26  1  0.34  0.99  0.17  1.0
  F  F27  1  0.99  0.97  0.51  1.0

data_BH2OF3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.49
_cell_length_b   7.31
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.54
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BH2OF3
_chemical_formula_sum   'B4 H8 O4 F12'
_cell_volume   317.62
_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
  B  B0  2  0.0  0.2  0.94  1.0
  B  B1  2  0.3  0.45  0.98  1.0
  H  H2  2  0.23  0.78  1.0  1.0
  H  H3  2  0.32  0.06  0.15  1.0
  H  H4  2  0.38  0.28  0.2  1.0
  H  H5  2  0.47  0.56  0.96  1.0
  O  O6  2  0.29  0.53  0.35  1.0
  O  O7  2  0.41  0.81  0.31  1.0
  F  F8  2  0.07  0.69  0.24  1.0
  F  F9  2  0.23  0.99  0.47  1.0
  F  F10  2  0.25  0.92  0.4  1.0
  F  F11  2  0.37  0.34  0.72  1.0
  F  F12  2  0.45  0.42  0.44  1.0
  F  F13  2  0.47  0.36  0.51  1.0

B B B B H H H H H H H H O O O O F F F F F F F F F F F F
B B B B H H H H H H H H O O O O F F F F F F F F F F F F 0 23 o o o 0 4 o o o 1 5 + o o 1 7 + o o 2 6 o o o 2 21 o o o 3 5 o o o 3 7 o o o 5 7 o o o 5 8 o o o 7 10 - o o 8 11 o o + 9 10 o o o 12 16 + o o 12 23 o o o 13 17 o o + 13 22 o o o 14 18 o o o 14 21 o o o 15 19 o o o 15 20 + o o 16 25 o - o 17 24 o o o 18 27 - o o 19 26 o - o 20 27 - - o 22 25 o o o 