data_[Ba12Hg4Au12]
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 [12.5067]
_cell_length_b [4.7347]
_cell_length_c [16.7058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9393]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3HgAu3]
_chemical_formula_sum '[Ba12 Hg4 Au12]'
_cell_volume [929.9473]
_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  0.0406  0.5000  0.3896  1
  Ba  Ba1  4  0.1020  0.5000  0.9234  1
  Ba  Ba2  4  0.2417  0.5000  0.2300  1
  Hg  Hg3  4  0.2438  0.0000  0.3923  1
  Au  Au4  4  0.0273  0.0000  0.2296  1
  Au  Au5  4  0.1121  0.0000  0.0775  1
  Au  Au6  4  0.1206  0.0000  0.5466  1
]