data_[Ba12Ni2Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ni  1.9100  1.3500  0.7400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9557]
_cell_length_b [8.7012]
_cell_length_c [14.1978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6NiAu3]
_chemical_formula_sum '[Ba12 Ni2 Au6]'
_cell_volume [821.2250]
_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  0.0884  0.0499  0.2428  1
  Ba  Ba1  4  0.2438  0.6893  0.0758  1
  Ba  Ba2  4  0.3842  0.1738  0.0706  1
  Ni  Ni3  2  0.0000  0.0000  0.0000  1
  Au  Au4  4  0.3050  0.1092  0.7536  1
  Au  Au5  2  0.5000  0.0000  0.5000  1
]