data_[Ba6In16Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0449]
_cell_length_b [5.0840]
_cell_length_c [10.3814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5793]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3In8Au3]
_chemical_formula_sum '[Ba6 In16 Au6]'
_cell_volume [784.1487]
_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  0.2100  0.5000  0.7116  1
  Ba  Ba1  2  0.0000  0.0000  0.0000  1
  In  In2  4  0.0045  0.5000  0.6782  1
  In  In3  4  0.1386  0.0000  0.4304  1
  In  In4  4  0.1484  0.0000  0.8669  1
  In  In5  4  0.1564  0.5000  0.2861  1
  Au  Au6  4  0.1522  0.5000  0.0069  1
  Au  Au7  2  0.0000  0.0000  0.5000  1
]