data_As(IF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.16
_cell_length_b   8.16
_cell_length_c   6.03
_cell_angle_alpha   98.71
_cell_angle_beta   98.71
_cell_angle_gamma   78.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As(IF3)2
_chemical_formula_sum   'As2 I4 F12'
_cell_volume   386.23
_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
  As  As0  1  0.2  0.0  0.36  1.0
  As  As1  1  0.26  0.0  0.56  1.0
  I  I2  1  0.17  0.47  0.63  1.0
  I  I3  1  0.17  0.53  0.63  1.0
  I  I4  1  0.29  0.47  0.29  1.0
  I  I5  1  0.29  0.53  0.29  1.0
  F  F6  1  0.7  0.27  0.65  1.0
  F  F7  1  0.57  0.75  0.49  1.0
  F  F8  1  0.72  0.0  0.25  1.0
  F  F9  1  0.7  0.73  0.65  1.0
  F  F10  1  0.9  0.75  0.43  1.0
  F  F11  1  0.9  0.25  0.43  1.0
  F  F12  1  0.86  0.0  0.35  1.0
  F  F13  1  0.77  0.73  0.27  1.0
  F  F14  1  0.77  0.27  0.27  1.0
  F  F15  1  0.61  0.0  0.56  1.0
  F  F16  1  0.75  0.0  0.67  1.0
  F  F17  1  0.57  0.25  0.49  1.0

data_As(IF3)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.03
_cell_length_b   8.16
_cell_length_c   8.16
_cell_angle_alpha   78.44
_cell_angle_beta   81.29
_cell_angle_gamma   81.29
_symmetry_Int_Tables_number   2
_chemical_formula_structural   As(IF3)2
_chemical_formula_sum   'As2 I4 F12'
_cell_volume   386.23
_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
  As  As0  2  0.1  0.47  0.0  1.0
  I  I1  2  0.17  0.56  0.47  1.0
  I  I2  2  0.17  0.56  0.53  1.0
  F  F3  2  0.03  0.17  0.25  1.0
  F  F4  2  0.03  0.17  0.75  1.0
  F  F5  2  0.1  0.12  0.0  1.0
  F  F6  2  0.19  0.03  0.27  1.0
  F  F7  2  0.19  0.03  0.73  1.0
  F  F8  2  0.21  0.98  0.0  1.0

As As I I I I F F F F F F F F F F F F