data_CS2NF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   6.97
_cell_length_c   7.37
_cell_angle_alpha   81.97
_cell_angle_beta   88.89
_cell_angle_gamma   89.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CS2NF5
_chemical_formula_sum   'C2 S4 N2 F10'
_cell_volume   231.12
_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
  C  C0  1  0.78  0.85  0.6  1.0
  C  C1  1  0.91  0.16  0.7  1.0
  S  S14  1  0.56  0.55  0.64  1.0
  S  S15  1  0.43  0.09  0.22  1.0
  S  S16  1  0.26  0.91  0.08  1.0
  S  S17  1  0.13  0.45  0.66  1.0
  N  N12  1  0.29  0.9  0.98  1.0
  N  N13  1  0.4  0.1  0.31  1.0
  F  F2  1  0.3  0.62  0.57  1.0
  F  F3  1  0.87  0.72  0.63  1.0
  F  F4  1  0.39  0.2  0.21  1.0
  F  F5  1  0.76  0.28  0.69  1.0
  F  F6  1  0.32  0.4  0.77  1.0
  F  F7  1  0.37  0.6  0.53  1.0
  F  F8  1  0.93  0.72  0.61  1.0
  F  F9  1  0.3  0.8  0.08  1.0
  F  F10  1  0.82  0.28  0.66  1.0
  F  F11  1  0.39  0.38  0.73  1.0

data_CS2NF5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.54
_cell_length_b   6.97
_cell_length_c   7.37
_cell_angle_alpha   81.97
_cell_angle_beta   88.89
_cell_angle_gamma   89.97
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CS2NF5
_chemical_formula_sum   'C2 S4 N2 F10'
_cell_volume   231.12
_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
  C  C0  2  0.43  0.84  0.45  1.0
  S  S1  2  0.09  0.09  0.07  1.0
  S  S2  2  0.22  0.55  0.49  1.0
  N  N3  2  0.06  0.1  0.16  1.0
  F  F4  2  0.03  0.6  0.38  1.0
  F  F5  2  0.04  0.2  0.07  1.0
  F  F6  2  0.05  0.38  0.58  1.0
  F  F7  2  0.41  0.28  0.54  1.0
  F  F8  2  0.47  0.28  0.51  1.0

C C S S S S N N F F F F F F F F F F