data_[Al1Cr1Cu1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Cr  1.6600  1.4000  0.9400
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [2.6370]
_cell_length_b [2.6370]
_cell_length_c [6.4063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [AlCrCu]
_chemical_formula_sum '[Al1 Cr1 Cu1]'
_cell_volume [38.5784]
_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
[
  Al  Al0  1  0.3333  0.6667  0.0014  1
  Cr  Cr1  1  0.0000  0.0000  0.3329  1
  Cu  Cu2  1  0.6667  0.3333  0.6657  1
]