data_[Na12Hg12Bi4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Hg  2.0000  1.5000  1.2450
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2179]
_cell_length_b [9.9864]
_cell_length_c [7.8672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7696]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Hg3Bi]
_chemical_formula_sum '[Na12 Hg12 Bi4]'
_cell_volume [802.6931]
_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
[
  Na  Na0  8  0.2438  0.2835  0.2469  1
  Na  Na1  4  0.0085  0.0000  0.7676  1
  Hg  Hg2  4  0.0000  0.2809  0.0000  1
  Hg  Hg3  4  0.0000  0.2871  0.5000  1
  Hg  Hg4  4  0.2316  0.5000  0.5333  1
  Bi  Bi5  4  0.2218  0.5000  0.9360  1
]