data_[Na24Ca3Hg18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.1262]
_cell_length_b [9.1262]
_cell_length_c [19.1392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na8CaHg6]
_chemical_formula_sum '[Na24 Ca3 Hg18]'
_cell_volume [1380.4805]
_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
[
  Na  Na0  18  0.0053  0.3255  0.2137  1.0
  Na  Na1  6  0.0000  0.0000  0.3378  1.0
  Ca  Ca2  3  0.0000  0.0000  0.0000  1.0
  Hg  Hg3  18  0.0001  0.6677  0.2865  1.0
]