data_VH12C2S2(O2F)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.08
_cell_length_b   10.08
_cell_length_c   6.65
_cell_angle_alpha   102.8
_cell_angle_beta   102.8
_cell_angle_gamma   41.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VH12C2S2(O2F)6
_chemical_formula_sum   'V1 H12 C2 S2 O12 F6'
_cell_volume   432.42
_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
  V  V0  1  0.0  0.0  0.0  1.0
  H  H1  1  0.64  0.74  0.0  1.0
  H  H2  1  0.64  0.26  0.0  1.0
  H  H3  1  0.67  0.26  0.46  1.0
  H  H4  1  0.67  0.74  0.46  1.0
  H  H5  1  0.5  0.74  0.93  1.0
  H  H6  1  0.5  0.26  0.93  1.0
  H  H7  1  0.8  0.26  0.53  1.0
  H  H8  1  0.8  0.74  0.53  1.0
  H  H9  1  0.01  0.34  0.47  1.0
  H  H10  1  0.01  0.66  0.47  1.0
  H  H11  1  0.3  0.66  0.99  1.0
  H  H12  1  0.3  0.34  0.99  1.0
  C  C13  1  0.72  0.0  0.86  1.0
  C  C14  1  0.58  0.0  0.6  1.0
  S  S15  1  0.6  0.0  0.0  1.0
  S  S16  1  0.7  0.0  0.45  1.0
  O  O17  1  0.07  0.0  0.62  1.0
  O  O18  1  0.23  0.0  0.84  1.0
  O  O19  1  0.9  0.77  0.74  1.0
  O  O20  1  0.9  0.23  0.74  1.0
  O  O21  1  0.4  0.23  0.72  1.0
  O  O22  1  0.4  0.77  0.72  1.0
  O  O23  1  0.51  0.0  0.64  1.0
  O  O24  1  0.79  0.0  0.82  1.0
  O  O25  1  0.55  0.02  1.0  1.0
  O  O26  1  0.55  0.98  1.0  1.0
  O  O27  1  0.76  0.98  0.46  1.0
  O  O28  1  0.76  0.02  0.46  1.0
  F  F29  1  0.17  0.0  0.1  1.0
  F  F30  1  0.14  0.0  0.36  1.0
  F  F31  1  0.31  0.9  0.2  1.0
  F  F32  1  0.31  0.1  0.2  1.0
  F  F33  1  0.99  0.1  0.26  1.0
  F  F34  1  0.99  0.9  0.26  1.0

data_VH12C2S2(O2F)6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.65
_cell_length_b   7.09
_cell_length_c   10.08
_cell_angle_alpha   110.6
_cell_angle_beta   102.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VH12C2S2(O2F)6
_chemical_formula_sum   'V1 H12 C2 S2 O12 F6'
_cell_volume   432.42
_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
  V  V0  1  0.0  0.0  0.0  1.0
  H  H1  1  0.01  0.34  0.04  1.0
  H  H2  1  0.01  0.66  0.37  1.0
  H  H3  1  0.07  0.26  0.76  1.0
  H  H4  1  0.07  0.74  0.24  1.0
  H  H5  1  0.47  0.26  0.45  1.0
  H  H6  1  0.47  0.74  0.94  1.0
  H  H7  1  0.53  0.34  0.33  1.0
  H  H8  1  0.53  0.66  0.66  1.0
  H  H9  1  0.54  0.26  0.59  1.0
  H  H10  1  0.54  0.74  0.08  1.0
  H  H11  1  1.0  0.26  0.62  1.0
  H  H12  1  1.0  0.74  0.11  1.0
  C  C13  1  0.14  0.0  0.28  1.0
  C  C14  1  0.4  0.0  0.42  1.0
  S  S15  1  0.55  0.0  0.3  1.0
  S  S16  1  1.0  0.0  0.4  1.0
  O  O17  1  0.0  0.02  0.48  1.0
  O  O18  1  0.0  0.98  0.43  1.0
  O  O19  1  0.16  0.0  0.77  1.0
  O  O20  1  0.18  0.0  0.21  1.0
  O  O21  1  0.26  0.23  0.33  1.0
  O  O22  1  0.26  0.77  0.86  1.0
  O  O23  1  0.28  0.23  0.83  1.0
  O  O24  1  0.28  0.77  0.37  1.0
  O  O25  1  0.36  0.0  0.49  1.0
  O  O26  1  0.38  0.0  0.93  1.0
  O  O27  1  0.54  0.02  0.27  1.0
  O  O28  1  0.54  0.98  0.22  1.0
  F  F29  1  0.64  0.0  0.86  1.0
  F  F30  1  0.74  0.1  0.11  1.0
  F  F31  1  0.74  0.9  0.91  1.0
  F  F32  1  0.8  0.1  0.79  1.0
  F  F33  1  0.8  0.9  0.59  1.0
  F  F34  1  0.9  0.0  0.83  1.0

V H H H H H H H H H H H H C C S S O O O O O O O O O O O O F F F F F F
V H H H H H H H H H H H H C C S S O O O O O O O O O O O O F F F F F F 0 29 o o o 0 33 - o o 0 11 o - - 0 34 - - o 1 5 o o - 2 6 o o - 2 11 o o - 3 7 o o o 4 8 o o o 4 9 + o o 5 22 o o o 5 11 o o o 5 18 o + o 6 21 o o o 6 12 o o o 6 11 o o o 7 20 o o o 7 9 + o o 7 17 + o o 8 10 + o o 8 19 o o o 8 9 + o o 9 30 o o o 9 29 o o o 9 31 o - o 9 33 - o o 9 17 o o o 9 20 - o o 9 32 o o o 10 19 - o o 11 34 - o + 11 22 o o o 11 29 o + + 11 31 o o + 12 21 o o o 13 24 o o o 13 19 o - o 14 23 o o o 14 21 o o o 15 25 o o - 16 27 o - o 17 30 o o o 17 18 o o o 17 20 - o o 17 34 - - o 18 22 o - o 18 29 o o + 18 32 o o + 19 24 o + o 21 23 o o o 25 26 o - o 25 32 o o + 26 32 o + + 27 28 o + o 27 34 o o o 28 34 o - o 29 31 o - o 29 32 o o o 30 33 - o o 30 34 - - o 31 32 o + o 33 34 o - o 