data_AlGa2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   154.69
_cell_angle_beta   137.43
_cell_angle_gamma   50.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGa2Cu
_chemical_formula_sum   'Al1 Ga2 Cu1'
_cell_volume   66.33
_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  0.03  1.0
  Ga  Ga2  1  0.0  0.0  0.57  1.0
  Ga  Ga3  1  0.34  0.0  0.93  1.0
  Cu  Cu1  1  0.0  0.23  0.67  1.0

data_AlGa2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   4.45
_cell_length_c   6.13
_cell_angle_alpha   111.29
_cell_angle_beta   102.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGa2Cu
_chemical_formula_sum   'Al1 Ga2 Cu1'
_cell_volume   66.33
_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  0.03  0.03  1.0
  Ga  Ga1  1  0.0  0.57  0.57  1.0
  Ga  Ga2  1  0.0  0.93  0.59  1.0
  Cu  Cu3  1  0.77  0.45  0.45  1.0

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