data_[Ba3Sn1Hg2Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.8075]
_cell_length_b [6.8075]
_cell_length_c [8.9124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3Sn(HgAu3)2]
_chemical_formula_sum '[Ba3 Sn1 Hg2 Au6]'
_cell_volume [357.6856]
_cell_formula_units_Z [1]
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
[
  Ba  Ba0  2  0.3333  0.6667  0.3637  1.0
  Ba  Ba1  1  0.0000  0.0000  0.0000  1.0
  Sn  Sn2  1  0.0000  0.0000  0.5000  1.0
  Hg  Hg3  2  0.3333  0.6667  0.9798  1.0
  Au  Au4  6  0.1901  0.3802  0.6991  1.0
]