data_[Ac6I12Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7135]
_cell_length_b [5.7135]
_cell_length_c [32.5990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ac2I4Br]
_chemical_formula_sum '[Ac6 I12 Br3]'
_cell_volume [921.5772]
_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  0.4072  1
  I  I1  6  0.0000  0.0000  0.1024  1
  I  I2  6  0.0000  0.0000  0.2991  1
  Br  Br3  3  -0.0000  -0.0000  0.5000  1
]