data_AlRuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   4.67
_cell_angle_alpha   109.94
_cell_angle_beta   109.94
_cell_angle_gamma   35.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlRuAu2
_chemical_formula_sum   'Al1 Ru1 Au2'
_cell_volume   64.48
_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  0.72  0.0  0.26  1.0
  Ru  Ru3  1  0.81  0.0  0.98  1.0
  Au  Au1  1  0.52  0.0  0.32  1.0
  Au  Au2  1  0.12  0.0  0.35  1.0

data_AlRuAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.67
_cell_length_c   5.03
_cell_angle_alpha   109.94
_cell_angle_beta   107.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlRuAu2
_chemical_formula_sum   'Al1 Ru1 Au2'
_cell_volume   64.48
_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  0.26  0.72  1.0
  Ru  Ru1  1  0.0  0.98  0.81  1.0
  Au  Au2  1  0.0  0.32  0.52  1.0
  Au  Au3  1  0.0  0.35  0.12  1.0

Al Ru Au Au