data_[Al40Ga24Hg96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Ga  1.8100  1.3000  0.7600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [16.1312]
_cell_length_b [16.1312]
_cell_length_c [16.1312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Al5(GaHg4)3]
_chemical_formula_sum '[Al40 Ga24 Hg96]'
_cell_volume [4197.5742]
_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  24  0.0000  0.2500  0.3750  1
  Al  Al1  16  0.0000  0.0000  0.0000  1
  Ga  Ga2  24  0.0000  0.2500  0.1250  1
  Hg  Hg3  96  0.0259  0.4200  0.1489  1
]