data_SNF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.62
_cell_length_b   9.62
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SNF
_chemical_formula_sum   'S8 N8 F8'
_cell_volume   419.08
_cell_formula_units_Z   8
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
  S  S0  1  0.85  0.59  0.92  1.0
  S  S1  1  0.77  0.03  0.92  1.0
  S  S2  1  0.59  0.77  0.61  1.0
  S  S3  1  0.03  0.85  0.61  1.0
  S  S4  1  0.4  0.66  0.19  1.0
  S  S5  1  0.96  0.4  0.34  1.0
  S  S6  1  0.66  0.22  0.34  1.0
  S  S7  1  0.22  0.96  0.19  1.0
  N  N8  1  0.01  0.72  0.58  1.0
  N  N9  1  0.61  0.89  0.58  1.0
  N  N10  1  0.72  0.61  0.95  1.0
  N  N11  1  0.42  0.53  0.69  1.0
  N  N12  1  0.09  0.42  0.85  1.0
  N  N13  1  0.53  0.2  0.85  1.0
  N  N14  1  0.2  0.09  0.69  1.0
  N  N15  1  0.89  0.01  0.95  1.0
  F  F16  1  0.45  0.05  0.85  1.0
  F  F17  1  0.16  0.56  0.85  1.0
  F  F18  1  0.56  0.45  0.68  1.0
  F  F19  1  0.86  0.65  0.12  1.0
  F  F20  1  0.65  0.76  0.41  1.0
  F  F21  1  0.97  0.86  0.41  1.0
  F  F22  1  0.05  0.16  0.68  1.0
  F  F23  1  0.76  0.97  0.12  1.0

data_SNF
_symmetry_space_group_name_H-M   P-4
_cell_length_a   9.62
_cell_length_b   9.62
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   81
_chemical_formula_structural   SNF
_chemical_formula_sum   'S8 N8 F8'
_cell_volume   419.08
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'y, -x, -z'
  3  '-x, -y, z'
  4  '-y, x, -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
  S  S0  4  0.09  0.35  0.92  1.0
  S  S1  4  0.28  0.46  0.34  1.0
  N  N2  4  0.11  0.22  0.42  1.0
  N  N3  4  0.3  0.59  0.31  1.0
  F  F4  4  0.15  0.74  0.59  1.0
  F  F5  4  0.34  0.45  0.15  1.0

S S S S S S S S N N N N N N N N F F F F F F F F
S S S S S S S S N N N N N N N N F F F F F F F F 0 10 o o o 0 19 o o + 0 5 o o + 1 23 o - + 1 15 o o o 1 6 o o + 2 20 o o o 2 9 o o o 2 4 o o o 3 8 o o o 3 21 - o o 3 7 o o o 4 17 o o - 4 11 o o - 4 11 o o o 4 20 o o o 5 19 o o o 5 22 + o o 5 12 + o - 5 12 + o o 6 13 o o - 6 13 o o o 6 18 o o o 6 23 o - o 7 21 - o o 7 14 o + - 7 14 o + o 7 16 o + - 11 18 o o o 12 17 o o o 13 16 o o o 14 22 o o o 