data_[Na4Al4Hg4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Al  1.6100  1.2500  0.6750
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.6629]
_cell_length_b [10.0285]
_cell_length_c [7.1344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaAlHgI4]
_chemical_formula_sum '[Na4 Al4 Hg4 I16]'
_cell_volume [1404.2725]
_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  0.2500  0.2500  0.0000  1
  Al  Al1  4  0.1794  0.0000  0.3736  1
  Hg  Hg2  2  0.0000  0.5000  0.0000  1
  Hg  Hg3  2  0.0000  0.5000  0.5000  1
  I  I4  8  0.1203  0.2111  0.2444  1
  I  I5  4  0.1774  0.0000  0.7339  1
  I  I6  4  0.1965  0.5000  0.7330  1
]