data_[Ba16Hg2Au8]
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 [20.8718]
_cell_length_b [4.7725]
_cell_length_c [15.2039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.5080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8HgAu4]
_chemical_formula_sum '[Ba16 Hg2 Au8]'
_cell_volume [1134.1300]
_cell_formula_units_Z [2]
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  0.0380  0.0000  0.1871  1
  Ba  Ba1  4  0.1008  0.5000  0.7474  1
  Ba  Ba2  4  0.1726  0.5000  0.5372  1
  Ba  Ba3  4  0.1772  0.5000  0.1033  1
  Hg  Hg4  2  0.0000  0.0000  0.5000  1
  Au  Au5  4  0.1791  0.5000  0.3253  1
  Au  Au6  4  0.1875  0.0000  0.9578  1
]