data_[Ba24In4Au8]
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 [Immm]
_cell_length_a [10.8829]
_cell_length_b [11.7076]
_cell_length_c [12.0786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba6InAu2]
_chemical_formula_sum '[Ba24 In4 Au8]'
_cell_volume [1538.9679]
_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  8  0.0000  0.1876  0.2451  1.0
  Ba  Ba1  8  0.1915  0.5000  0.1626  1.0
  Ba  Ba2  8  0.2202  0.3262  0.5000  1.0
  In  In3  2  0.0000  0.0000  0.0000  1.0
  In  In4  2  0.0000  0.0000  0.5000  1.0
  Au  Au5  4  0.0000  0.3244  0.0000  1.0
  Au  Au6  4  0.0000  0.5000  0.3784  1.0
]