data_[Ba1Bi3Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Bi  2.0200  1.6000  1.0350
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.7513]
_cell_length_b [5.7513]
_cell_length_c [9.7683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [BaBi3Au8]
_chemical_formula_sum '[Ba1 Bi3 Au8]'
_cell_volume [279.8196]
_cell_formula_units_Z [1]
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  0.4309  1.0
  Bi  Bi1  1  0.0000  0.0000  0.0282  1.0
  Bi  Bi2  1  0.6667  0.3333  0.6028  1.0
  Bi  Bi3  1  0.6667  0.3333  0.9584  1.0
  Au  Au4  3  0.1660  0.3320  0.7503  1.0
  Au  Au5  3  0.5012  0.0025  0.2442  1.0
  Au  Au6  1  0.3333  0.6667  0.4975  1.0
  Au  Au7  1  0.3333  0.6667  0.9987  1.0
]