data_[Be6Al1Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Al  1.6100  1.2500  0.6750
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.8661]
_cell_length_b [4.8661]
_cell_length_c [8.4368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Be6AlAu6]
_chemical_formula_sum '[Be6 Al1 Au6]'
_cell_volume [173.0088]
_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
[
  Be  Be0  6  0.0000  0.5000  0.2482  1
  Al  Al1  1  0.0000  0.0000  0.0000  1
  Au  Au2  2  0.0000  0.0000  0.3227  1
  Au  Au3  2  0.3333  0.6667  0.0000  1
  Au  Au4  2  0.3333  0.6667  0.5000  1
]