data_[Cs36Na3Hg21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Na  0.9300  1.8000  1.1600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [20.1220]
_cell_length_b [20.1220]
_cell_length_c [11.6866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cs12NaHg7]
_chemical_formula_sum '[Cs36 Na3 Hg21]'
_cell_volume [4097.8887]
_cell_formula_units_Z [3]
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  18  0.0166  0.4338  0.3339  1.0
  Cs  Cs1  18  0.0430  0.1667  0.2809  1.0
  Na  Na2  3  0.0000  0.0000  0.0000  1.0
  Hg  Hg3  18  0.0435  0.1744  0.9478  1.0
  Hg  Hg4  3  0.0000  0.0000  0.5000  1.0
]