data_[Ac12P6I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3475]
_cell_length_b [4.3475]
_cell_length_c [46.9345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ac4P2I]
_chemical_formula_sum '[Ac12 P6 I3]'
_cell_volume [768.2617]
_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  0.1264  1
  Ac  Ac1  6  0.0000  0.0000  0.2789  1
  P  P2  6  0.0000  0.0000  0.4224  1
  I  I3  3  0.0000  0.0000  0.0000  1
]