data_ZnC2S2(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   27.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnC2S2(OF)6
_chemical_formula_sum   'Zn1 C2 S2 O6 F6'
_cell_volume   585.05
_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
  Zn  Zn0  1  0.67  0.33  0.5  1.0
  C  C1  1  0.33  0.67  0.62  1.0
  C  C2  1  0.0  0.0  0.38  1.0
  S  S3  1  0.33  0.67  0.56  1.0
  S  S4  1  0.0  0.0  0.44  1.0
  O  O5  1  0.03  0.64  0.55  1.0
  O  O6  1  0.61  0.97  0.55  1.0
  O  O7  1  0.36  0.39  0.55  1.0
  O  O8  1  0.97  0.27  0.45  1.0
  O  O9  1  0.73  0.7  0.45  1.0
  O  O10  1  0.3  0.03  0.45  1.0
  F  F11  1  0.08  0.4  0.64  1.0
  F  F12  1  0.6  0.68  0.64  1.0
  F  F13  1  0.32  0.92  0.64  1.0
  F  F14  1  0.01  0.75  0.36  1.0
  F  F15  1  0.74  0.99  0.36  1.0
  F  F16  1  0.25  0.26  0.36  1.0

Zn C C S S O O O O O O F F F F F F 0 10 o o o 0 9 o o o 0 7 o o o 0 8 o o o 0 6 o - o 0 5 + o o 1 11 o o o 1 13 o o o 1 12 o o o 2 15 - - o 2 14 o - o 2 16 o o o 3 5 o o o 3 7 o o o 3 6 o o o 4 9 - - o 4 8 - o o 4 10 o o o 
data_ZnC2S2(OF)6
_symmetry_space_group_name_H-M   P-3
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   27.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   147
_chemical_formula_structural   ZnC2S2(OF)6
_chemical_formula_sum   'Zn1 C2 S2 O6 F6'
_cell_volume   585.05
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-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
  Zn  Zn0  1  0.0  0.0  0.0  1.0
  C  C1  2  0.33  0.67  0.88  1.0
  S  S2  2  0.33  0.67  0.94  1.0
  O  O3  6  0.06  0.37  0.95  1.0
  F  F4  6  0.07  0.66  0.86  1.0
