data_[Al24Hg16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [9.6310]
_cell_length_b [12.3703]
_cell_length_c [7.0624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Al3Hg2]
_chemical_formula_sum '[Al24 Hg16]'
_cell_volume [841.4069]
_cell_formula_units_Z [8]
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
[
  Al  Al0  16  0.0539  0.3968  0.0985  1
  Al  Al1  8  0.0000  0.0000  0.9467  1
  Hg  Hg2  16  0.0370  0.3214  0.6782  1
]