data_AlGa2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   3.9
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   93.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGa2Cu
_chemical_formula_sum   'Al1 Ga2 Cu1'
_cell_volume   63.09
_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  0.86  0.0  0.05  1.0
  Ga  Ga2  1  0.27  0.0  0.74  1.0
  Ga  Ga3  1  0.28  0.95  0.46  1.0
  Cu  Cu1  1  0.27  0.95  0.13  1.0

data_AlGa2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   3.9
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   93.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGa2Cu
_chemical_formula_sum   'Al1 Ga2 Cu1'
_cell_volume   63.09
_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  0.86  0.0  0.05  1.0
  Ga  Ga1  1  0.27  0.0  0.74  1.0
  Ga  Ga2  1  0.28  0.95  0.46  1.0
  Cu  Cu3  1  0.27  0.95  0.13  1.0

Al Ga Ga Cu
Al Ga Ga Cu 0 3 + - o 1 2 o - o 2 3 o o o 