data_NaAl2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.69
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAl2Au
_chemical_formula_sum   'Na1 Al2 Au1'
_cell_volume   80.04
_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
  Na  Na3  1  0.0  0.0  0.29  1.0
  Al  Al0  1  0.51  0.84  0.34  1.0
  Al  Al1  1  0.0  0.0  0.96  1.0
  Au  Au2  1  0.51  0.84  0.19  1.0

data_NaAl2Au
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.69
_cell_length_b   3.02
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NaAl2Au
_chemical_formula_sum   'Na1 Al2 Au1'
_cell_volume   80.04
_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
  Na  Na0  1  0.0  0.0  0.29  1.0
  Al  Al1  1  0.0  0.0  0.96  1.0
  Al  Al2  1  0.84  0.5  0.34  1.0
  Au  Au3  1  0.84  0.5  0.19  1.0

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