data_[Ac6S6I3F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5677]
_cell_length_b [4.5677]
_cell_length_c [29.3827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ac2S2IF2]
_chemical_formula_sum '[Ac6 S6 I3 F6]'
_cell_volume [530.9035]
_cell_formula_units_Z [3]
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
[
  Ac  Ac0  6  0.0000  0.0000  0.2419  1
  S  S1  6  0.0000  0.0000  0.1405  1
  I  I2  3  0.0000  0.0000  0.0000  1
  F  F3  6  0.0000  0.0000  0.4123  1
]