data_[Ac21Se3I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [16.8465]
_cell_length_b [16.8465]
_cell_length_c [11.0373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ac7SeI12]
_chemical_formula_sum '[Ac21 Se3 I36]'
_cell_volume [2712.7826]
_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  18  0.0449  0.1622  0.8406  1
  Ac  Ac1  3  0.0000  0.0000  0.5000  1
  Se  Se2  3  0.0000  0.0000  0.0000  1
  I  I3  18  0.0237  0.5872  0.6644  1
  I  I4  18  0.0524  0.1905  0.3436  1
]