data_Al2FeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   143.56
_cell_angle_beta   132.76
_cell_angle_gamma   61.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeCu
_chemical_formula_sum   'Al2 Fe1 Cu1'
_cell_volume   50.14
_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  0.96  0.1  1.0
  Al  Al1  1  0.0  0.0  0.16  1.0
  Fe  Fe3  1  0.0  0.0  0.31  1.0
  Cu  Cu2  1  0.0  0.96  0.03  1.0

data_Al2FeCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.91
_cell_length_c   4.88
_cell_angle_alpha   113.62
_cell_angle_beta   108.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeCu
_chemical_formula_sum   'Al2 Fe1 Cu1'
_cell_volume   50.14
_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  0.16  0.16  1.0
  Al  Al1  1  0.04  0.14  0.14  1.0
  Fe  Fe2  1  0.0  0.31  0.31  1.0
  Cu  Cu3  1  0.04  0.08  0.08  1.0

Al Al Fe Cu
Al Al Fe Cu 0 1 o + o 0 2 o + o 0 3 o o o 1 2 o o o 