data_[Al18Cu24]
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 [R-3]
_cell_length_a [11.1192]
_cell_length_b [11.1192]
_cell_length_c [5.1295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Al3Cu4]
_chemical_formula_sum '[Al18 Cu24]'
_cell_volume [549.2271]
_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  18  0.0478  0.2333  0.6808  1.0
  Cu  Cu1  18  0.0499  0.2452  0.1778  1.0
  Cu  Cu2  3  0.0000  0.0000  0.0000  1.0
  Cu  Cu3  3  0.0000  0.0000  0.5000  1.0
]