data_[Ba8Hg16Au8]
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 [Immm]
_cell_length_a [4.9072]
_cell_length_b [10.3698]
_cell_length_c [19.2309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaHg2Au]
_chemical_formula_sum '[Ba8 Hg16 Au8]'
_cell_volume [978.5862]
_cell_formula_units_Z [8]
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  0.0000  0.2395  0.0000  1.0
  Ba  Ba1  4  0.0000  0.5000  0.2071  1.0
  Hg  Hg2  8  0.0000  0.1498  0.8071  1.0
  Hg  Hg3  4  0.0000  0.0000  0.4259  1.0
  Hg  Hg4  4  0.0000  0.5000  0.4171  1.0
  Au  Au5  8  0.0000  0.2387  0.3566  1.0
]