data_[La96Cd24Hg40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [18.5189]
_cell_length_b [18.5189]
_cell_length_c [18.5189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [La12Cd3Hg5]
_chemical_formula_sum '[La96 Cd24 Hg40]'
_cell_volume [6351.0522]
_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
[
  La  La0  96  0.0116  0.0741  0.6524  1
  Cd  Cd1  24  0.0000  0.2500  0.1250  1
  Hg  Hg2  24  0.0000  0.2500  0.3750  1
  Hg  Hg3  16  0.0000  0.0000  0.0000  1
]