data_[Ba4Hg12Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2398]
_cell_length_b [4.7623]
_cell_length_c [8.6615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1695]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaHg3Au2]
_chemical_formula_sum '[Ba4 Hg12 Au8]'
_cell_volume [663.2578]
_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
[
  Ba  Ba0  4  0.1397  0.0000  0.0907  1.0
  Hg  Hg1  4  0.0348  0.0000  0.3786  1.0
  Hg  Hg2  4  0.1415  0.5000  0.7894  1.0
  Hg  Hg3  4  0.1789  0.5000  0.4529  1.0
  Au  Au4  4  0.0070  0.5000  0.1651  1.0
  Au  Au5  4  0.2054  0.0000  0.7030  1.0
]