data_Al2GaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   7.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2GaAu
_chemical_formula_sum   'Al2 Ga1 Au1'
_cell_volume   68.51
_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  0.07  0.0  0.78  1.0
  Al  Al1  1  0.0  0.0  0.81  1.0
  Ga  Ga3  1  0.0  0.0  0.96  1.0
  Au  Au2  1  0.07  0.0  0.04  1.0

data_Al2GaAu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   7.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Al2GaAu
_chemical_formula_sum   'Al2 Ga1 Au1'
_cell_volume   68.52
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.81  1.0
  Al  Al1  1  0.07  0.0  0.78  1.0
  Ga  Ga2  1  0.0  0.0  0.96  1.0
  Au  Au3  1  0.07  0.0  0.04  1.0

Al Al Ga Au
Al Al Ga Au 0 1 o o o 2 3 o o + 