data_[Ga24Si40Hg96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Si  1.9000  1.1000  0.5400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [15.8851]
_cell_length_b [15.8851]
_cell_length_c [15.8851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ga3Si5Hg12]
_chemical_formula_sum '[Ga24 Si40 Hg96]'
_cell_volume [4008.4213]
_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
[
  Ga  Ga0  24  0.0000  0.2500  0.1250  1
  Si  Si1  24  0.0000  0.2500  0.3750  1
  Si  Si2  16  0.0000  0.0000  0.0000  1
  Hg  Hg3  96  0.0295  0.0781  0.6474  1
]