data_[Cs3Rb36Hg21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Rb  0.8200  2.3500  1.6600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [23.0656]
_cell_length_b [23.0656]
_cell_length_c [7.6488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CsRb12Hg7]
_chemical_formula_sum '[Cs3 Rb36 Hg21]'
_cell_volume [3524.1454]
_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  3  0.0000  0.0000  0.0000  1
  Rb  Rb1  18  0.0263  0.4369  0.6606  1
  Rb  Rb2  18  0.0515  0.8706  0.3369  1
  Hg  Hg3  18  0.0490  0.8707  0.8362  1
  Hg  Hg4  3  0.0000  0.0000  0.5000  1
]