data_Al2MoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   4.7
_cell_angle_alpha   108.28
_cell_angle_beta   108.28
_cell_angle_gamma   32.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2MoAu
_chemical_formula_sum   'Al2 Mo1 Au1'
_cell_volume   63.78
_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  0.9  0.0  0.31  1.0
  Al  Al1  1  0.42  0.0  0.04  1.0
  Mo  Mo3  1  0.1  0.0  0.77  1.0
  Au  Au2  1  0.08  0.0  0.53  1.0

data_Al2MoAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.7
_cell_length_c   5.15
_cell_angle_alpha   108.28
_cell_angle_beta   106.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2MoAu
_chemical_formula_sum   'Al2 Mo1 Au1'
_cell_volume   63.78
_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  0.04  0.42  1.0
  Al  Al1  1  0.0  0.31  0.9  1.0
  Mo  Mo2  1  0.0  0.77  0.1  1.0
  Au  Au3  1  0.0  0.53  0.08  1.0

Al Al Mo Au
Al Al Mo Au 0 3 + o o 1 2 o o - 2 3 o o o 