data_Al3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   14.16
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Ga
_chemical_formula_sum   'Al18 Ga6'
_cell_volume   404.79
_cell_formula_units_Z   6
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  0.26  0.37  0.84  1.0
  Al  Al1  1  0.26  0.79  0.84  1.0
  Al  Al2  1  0.25  0.08  0.53  1.0
  Al  Al3  1  0.27  0.0  0.5  1.0
  Al  Al4  1  0.26  0.45  0.2  1.0
  Al  Al5  1  0.26  0.71  0.2  1.0
  Al  Al6  1  0.0  0.0  0.01  1.0
  Al  Al7  1  0.0  0.45  0.68  1.0
  Al  Al8  1  0.0  0.71  0.68  1.0
  Al  Al9  1  0.42  0.37  0.84  1.0
  Al  Al10  1  0.42  0.79  0.84  1.0
  Al  Al11  1  0.43  0.08  0.53  1.0
  Al  Al12  1  0.41  0.0  0.5  1.0
  Al  Al13  1  0.42  0.45  0.2  1.0
  Al  Al14  1  0.42  0.71  0.2  1.0
  Al  Al15  1  0.84  0.08  0.02  1.0
  Al  Al16  1  0.84  0.37  0.35  1.0
  Al  Al17  1  0.84  0.79  0.35  1.0
  Ga  Ga18  1  0.0  0.08  0.05  1.0
  Ga  Ga19  1  0.0  0.38  0.36  1.0
  Ga  Ga20  1  0.0  0.77  0.36  1.0
  Ga  Ga21  1  0.84  0.0  0.99  1.0
  Ga  Ga22  1  0.84  0.46  0.67  1.0
  Ga  Ga23  1  0.84  0.7  0.67  1.0

data_Al3Ga
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.03
_cell_length_b   5.68
_cell_length_c   14.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Ga
_chemical_formula_sum   'Al18 Ga6'
_cell_volume   404.79
_cell_formula_units_Z   6
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  0.01  0.0  0.0  1.0
  Al  Al1  1  0.02  0.84  0.08  1.0
  Al  Al2  1  0.2  0.26  0.45  1.0
  Al  Al3  1  0.2  0.26  0.71  1.0
  Al  Al4  1  0.2  0.42  0.45  1.0
  Al  Al5  1  0.2  0.42  0.71  1.0
  Al  Al6  1  0.35  0.84  0.37  1.0
  Al  Al7  1  0.35  0.84  0.79  1.0
  Al  Al8  1  0.5  0.27  0.0  1.0
  Al  Al9  1  0.5  0.41  0.0  1.0
  Al  Al10  1  0.53  0.25  0.08  1.0
  Al  Al11  1  0.53  0.43  0.08  1.0
  Al  Al12  1  0.68  0.0  0.71  1.0
  Al  Al13  1  0.68  0.0  0.45  1.0
  Al  Al14  1  0.84  0.26  0.37  1.0
  Al  Al15  1  0.84  0.26  0.79  1.0
  Al  Al16  1  0.84  0.42  0.37  1.0
  Al  Al17  1  0.84  0.42  0.79  1.0
  Ga  Ga18  1  0.05  0.0  0.08  1.0
  Ga  Ga19  1  0.36  0.0  0.77  1.0
  Ga  Ga20  1  0.36  0.0  0.38  1.0
  Ga  Ga21  1  0.67  0.84  0.46  1.0
  Ga  Ga22  1  0.67  0.84  0.7  1.0
  Ga  Ga23  1  0.99  0.84  0.0  1.0

Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Ga Ga Ga Ga Ga Ga