data_[Al6Cu6Si6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [6.6578]
_cell_length_b [6.6578]
_cell_length_c [7.0199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [AlCuSi]
_chemical_formula_sum '[Al6 Cu6 Si6]'
_cell_volume [269.4773]
_cell_formula_units_Z [6]
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  0.3333  0.6667  0.5378  1
  Al  Al1  2  0.0000  0.0000  0.2500  1
  Cu  Cu2  6  0.0000  0.2631  0.0000  1
  Si  Si3  6  0.0408  0.6393  0.2500  1
]