data_[Li16Hg12Bi12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Hg  2.0000  1.5000  1.2450
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.9938]
_cell_length_b [9.9938]
_cell_length_c [9.9938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Li4(HgBi)3]
_chemical_formula_sum '[Li16 Hg12 Bi12]'
_cell_volume [998.1297]
_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
[
  Li  Li0  16  0.1056  0.1056  0.1056  1
  Hg  Hg1  12  0.0000  0.2500  0.8750  1
  Bi  Bi2  12  0.0000  0.2500  0.3750  1
]