data_AlCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   147.47
_cell_angle_beta   63.07
_cell_angle_gamma   127.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu3
_chemical_formula_sum   'Al1 Cu3'
_cell_volume   50.1
_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  0.0  0.0  0.25  1.0
  Cu  Cu1  1  0.38  0.0  0.1  1.0
  Cu  Cu2  1  0.38  0.1  0.36  1.0
  Cu  Cu3  1  0.0  0.09  0.53  1.0

data_AlCu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.34
_cell_length_c   4.92
_cell_angle_alpha   116.21
_cell_angle_beta   106.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu3
_chemical_formula_sum   'Al1 Cu3'
_cell_volume   50.1
_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  0.0  0.75  0.75  1.0
  Cu  Cu1  1  0.09  0.55  0.55  1.0
  Cu  Cu2  1  0.62  0.9  0.53  1.0
  Cu  Cu3  1  0.73  0.74  0.36  1.0

Al Cu Cu Cu