data_CIF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   18.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   76.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CIF3
_chemical_formula_sum   'C4 I4 F12'
_cell_volume   333.03
_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
  C  C0  1  0.39  0.97  0.66  1.0
  C  C1  1  0.39  0.31  0.0  1.0
  C  C2  1  0.39  0.69  0.44  1.0
  C  C3  1  0.39  0.03  0.78  1.0
  I  I16  1  0.39  0.25  0.92  1.0
  I  I17  1  0.39  0.58  0.75  1.0
  I  I18  1  0.39  0.42  0.7  1.0
  I  I19  1  0.39  0.75  0.52  1.0
  F  F4  1  0.48  0.21  0.41  1.0
  F  F5  1  0.3  0.21  0.41  1.0
  F  F6  1  0.39  0.66  0.33  1.0
  F  F7  1  0.39  0.33  0.34  1.0
  F  F8  1  0.48  0.55  0.26  1.0
  F  F9  1  0.3  0.55  0.26  1.0
  F  F10  1  0.48  0.45  0.19  1.0
  F  F11  1  0.3  0.45  0.19  1.0
  F  F12  1  0.39  0.67  0.11  1.0
  F  F13  1  0.39  0.34  0.12  1.0
  F  F14  1  0.48  0.79  0.03  1.0
  F  F15  1  0.3  0.79  0.03  1.0

data_CIF3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   18.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.69
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CIF3
_chemical_formula_sum   'C4 I4 F12'
_cell_volume   333.03
_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
  C  C0  2  0.0  0.03  0.06  1.0
  C  C1  2  0.0  0.31  0.28  1.0
  I  I2  2  0.0  0.25  0.2  1.0
  I  I3  2  0.0  0.42  0.98  1.0
  F  F4  2  0.0  0.33  0.62  1.0
  F  F5  2  0.0  0.34  0.39  1.0
  F  F6  2  0.09  0.21  0.69  1.0
  F  F7  2  0.09  0.45  0.47  1.0
  F  F8  2  0.09  0.55  0.53  1.0
  F  F9  2  0.09  0.79  0.31  1.0

C C C C I I I I F F F F F F F F F F F F
C C C C I I I I F F F F F F F F F F F F 0 6 o o o 0 6 o + o 0 5 o o o 0 3 o + o 1 4 o o - 2 7 o o o 3 5 o - o 3 5 o o o 3 6 o o o 5 6 o o o 8 9 o o o 8 11 o o o 9 11 o o o 10 13 o o o 10 11 o o o 10 12 o o o 12 13 o o o 14 15 o o o 14 17 o o o 15 17 o o o 16 17 o o o 16 19 o o o 16 18 o o o 18 19 o o o 