data_[Al4Cu12]
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 [Pnma]
_cell_length_a [4.6396]
_cell_length_b [8.3442]
_cell_length_c [5.1345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlCu3]
_chemical_formula_sum '[Al4 Cu12]'
_cell_volume [198.7750]
_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  0.0664  0.2500  0.3969  1.0
  Cu  Cu1  8  0.2493  0.0004  0.1368  1.0
  Cu  Cu2  4  0.0713  0.2500  0.8890  1.0
]