data_[Al4Fe4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6506]
_cell_length_b [3.1538]
_cell_length_c [6.8243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlFeAu]
_chemical_formula_sum '[Al4 Fe4 Au4]'
_cell_volume [182.0995]
_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
[
  Al  Al0  4  0.0905  0.0000  0.7182  1
  Fe  Fe1  4  0.1411  0.5000  0.4468  1
  Au  Au2  4  0.1631  0.0000  0.1253  1
]