data_[As2I6F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1444]
_cell_length_b [8.3244]
_cell_length_c [10.6303]
_cell_angle_alpha [90.3200]
_cell_angle_beta [100.8128]
_cell_angle_gamma [97.6638]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [As(IF2)3]
_chemical_formula_sum '[As2 I6 F12]'
_cell_volume [529.0420]
_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  2  0.4404  0.2298  0.1902  1.0
  I  I1  2  0.0912  0.6193  0.1761  1.0
  I  I2  2  0.1990  0.1786  0.7836  1.0
  I  I3  2  0.2284  0.2244  0.5350  1.0
  F  F4  2  0.2252  0.1382  0.0646  1.0
  F  F5  2  0.2278  0.2454  0.2841  1.0
  F  F6  2  0.3557  0.6776  0.6824  1.0
  F  F7  2  0.3587  0.7863  0.9052  1.0
  F  F8  2  0.3961  0.4256  0.1281  1.0
  F  F9  2  0.4730  0.0346  0.2533  1.0
]