data_[Ga40Hg96I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [17.6101]
_cell_length_b [17.6101]
_cell_length_c [17.6101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ga5(Hg4I)3]
_chemical_formula_sum '[Ga40 Hg96 I24]'
_cell_volume [5461.1449]
_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  0.3750  1
  Ga  Ga1  16  0.0000  0.0000  0.0000  1
  Hg  Hg2  96  0.0371  0.0600  0.6398  1
  I  I3  24  0.0000  0.2500  0.1250  1
]