data_[Ba4Bi8Au12]
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 [Cmcm]
_cell_length_a [10.8554]
_cell_length_b [9.2635]
_cell_length_c [6.9476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaBi2Au3]
_chemical_formula_sum '[Ba4 Bi8 Au12]'
_cell_volume [698.6411]
_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  0.0000  0.3121  0.7500  1
  Bi  Bi1  8  0.2062  0.0000  0.0000  1
  Au  Au2  8  0.1321  0.3352  0.2500  1
  Au  Au3  4  0.0000  0.0785  0.2500  1
]