data_[Ac21Hg3I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [17.3876]
_cell_length_b [17.3876]
_cell_length_c [10.7064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ac7HgI12]
_chemical_formula_sum '[Ac21 Hg3 I36]'
_cell_volume [2803.1810]
_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  0.0438  0.8799  0.8226  1
  Ac  Ac1  3  0.0000  0.0000  0.5000  1
  Hg  Hg2  3  0.0000  0.0000  0.0000  1
  I  I3  18  0.0313  0.4433  0.6623  1
  I  I4  18  0.0516  0.8583  0.3516  1
]