data_AlCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu4
_chemical_formula_sum   'Al4 Cu16'
_cell_volume   247.9
_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  1  0.38  0.38  0.38  1.0
  Al  Al1  1  0.9  0.52  0.76  1.0
  Al  Al2  1  0.76  0.9  0.52  1.0
  Al  Al3  1  0.52  0.76  0.9  1.0
  Cu  Cu4  1  0.5  0.41  0.3  1.0
  Cu  Cu5  1  0.26  0.84  0.78  1.0
  Cu  Cu6  1  0.08  0.94  0.2  1.0
  Cu  Cu7  1  0.84  0.78  0.26  1.0
  Cu  Cu8  1  0.44  0.92  0.88  1.0
  Cu  Cu9  1  0.2  0.08  0.94  1.0
  Cu  Cu10  1  0.02  0.98  0.36  1.0
  Cu  Cu11  1  0.78  0.26  0.84  1.0
  Cu  Cu12  1  0.92  0.88  0.44  1.0
  Cu  Cu13  1  0.88  0.44  0.92  1.0
  Cu  Cu14  1  0.34  0.34  0.34  1.0
  Cu  Cu15  1  0.3  0.5  0.41  1.0
  Cu  Cu16  1  0.98  0.36  0.02  1.0
  Cu  Cu17  1  0.94  0.2  0.08  1.0
  Cu  Cu18  1  0.41  0.3  0.5  1.0
  Cu  Cu19  1  0.36  0.02  0.98  1.0

data_AlCu4
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.88
_cell_length_b   8.88
_cell_length_c   10.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   AlCu4
_chemical_formula_sum   'Al12 Cu48'
_cell_volume   743.69
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.03  0.21  0.73  1.0
  Al  Al1  3  0.0  0.0  0.38  1.0
  Cu  Cu2  9  0.01  0.9  0.4  1.0
  Cu  Cu3  9  0.01  0.87  0.07  1.0
  Cu  Cu4  9  0.02  0.54  0.41  1.0
  Cu  Cu5  9  0.15  0.79  0.63  1.0
  Cu  Cu6  9  0.2  0.77  0.79  1.0
  Cu  Cu7  3  0.0  0.0  0.34  1.0

Al Al Al Al Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu