data_[Ba2Ta2Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ta  1.5000  1.4500  0.8200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.7066]
_cell_length_b [4.0909]
_cell_length_c [11.9953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [BaTaAu]
_chemical_formula_sum '[Ba2 Ta2 Au2]'
_cell_volume [181.8903]
_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  1  0.0000  0.0000  0.9680  1
  Ba  Ba1  1  0.5000  0.5000  0.6465  1
  Ta  Ta2  1  0.0000  0.0000  0.2274  1
  Ta  Ta3  1  0.5000  0.0000  0.3925  1
  Au  Au4  1  0.0000  0.5000  0.4109  1
  Au  Au5  1  0.5000  0.5000  0.1664  1
]