data_[Cs96Hg24Sb40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Hg  2.0000  1.5000  1.2450
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [23.5443]
_cell_length_b [23.5443]
_cell_length_c [23.5443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Cs12Hg3Sb5]
_chemical_formula_sum '[Cs96 Hg24 Sb40]'
_cell_volume [13051.3982]
_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
[
  Cs  Cs0  96  0.0432  0.0654  0.6377  1
  Hg  Hg1  24  0.0000  0.2500  0.1250  1
  Sb  Sb2  24  0.0000  0.2500  0.3750  1
  Sb  Sb3  16  0.0000  0.0000  0.0000  1
]