data_[Al4Cu16]
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
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.2999]
_cell_length_b [6.2999]
_cell_length_c [6.2999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [AlCu4]
_chemical_formula_sum '[Al4 Cu16]'
_cell_volume [250.0302]
_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  0.0599  0.0599  0.0599  1.0
  Cu  Cu1  12  0.0472  0.8757  0.7010  1.0
  Cu  Cu2  4  0.1909  0.8091  0.3091  1.0
]