data_[Na8Ac4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ac  1.1000  1.9500  1.2600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [8.4452]
_cell_length_b [9.9549]
_cell_length_c [14.5657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Na2AcI4]
_chemical_formula_sum '[Na8 Ac4 I16]'
_cell_volume [1224.5440]
_cell_formula_units_Z [4]
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
[
  Na  Na0  4  0.0000  0.0000  0.5000  1
  Na  Na1  4  0.0000  0.2500  0.1294  1
  Ac  Ac2  4  0.2500  0.2500  0.7500  1
  I  I3  8  0.0000  0.0168  0.2728  1
  I  I4  8  0.2451  0.2500  0.5214  1
]