data_[Ba12Ga4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ga  1.8100  1.3000  0.7600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.5296]
_cell_length_b [4.4551]
_cell_length_c [9.8877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3GaAu]
_chemical_formula_sum '[Ba12 Ga4 Au4]'
_cell_volume [850.4570]
_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  0.0593  0.5000  0.8488  1.0
  Ba  Ba1  4  0.1002  0.0000  0.4500  1.0
  Ba  Ba2  4  0.2184  0.5000  0.1887  1.0
  Ga  Ga3  4  0.2262  0.5000  0.5503  1.0
  Au  Au4  4  0.0764  0.0000  0.1059  1.0
]