data_[Ba4Al4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6844]
_cell_length_b [6.9722]
_cell_length_c [8.4165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaAlAu]
_chemical_formula_sum '[Ba4 Al4 Au4]'
_cell_volume [348.1974]
_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  0.1988  0.6413  0.3873  1.0
  Al  Al1  4  0.2741  0.1312  0.5657  1.0
  Au  Au2  4  0.3825  0.1074  0.3032  1.0
]