data_[Cs12Hg12Sb4]
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 [C2/m]
_cell_length_a [13.9888]
_cell_length_b [5.1271]
_cell_length_c [19.2750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2392]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3Hg3Sb]
_chemical_formula_sum '[Cs12 Hg12 Sb4]'
_cell_volume [1333.8291]
_cell_formula_units_Z [4]
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  4  0.0691  0.5000  0.7701  1
  Cs  Cs1  4  0.1724  0.5000  0.0778  1
  Cs  Cs2  4  0.1845  0.0000  0.5863  1
  Hg  Hg3  4  0.0348  0.0000  0.9253  1
  Hg  Hg4  4  0.0417  0.5000  0.4366  1
  Hg  Hg5  4  0.1387  0.0000  0.2260  1
  Sb  Sb6  4  0.0831  0.0000  0.3697  1
]