data_AlRuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   145.27
_cell_angle_beta   129.0
_cell_angle_gamma   63.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlRuAu2
_chemical_formula_sum   'Al1 Ru1 Au2'
_cell_volume   64.32
_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  0.0  0.69  1.0
  Ru  Ru3  1  0.0  0.27  0.25  1.0
  Au  Au1  1  0.0  0.27  0.29  1.0
  Au  Au2  1  0.0  0.0  0.26  1.0

data_AlRuAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.54
_cell_length_c   5.28
_cell_angle_alpha   115.5
_cell_angle_beta   107.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlRuAu2
_chemical_formula_sum   'Al1 Ru1 Au2'
_cell_volume   64.32
_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  0.69  0.69  1.0
  Ru  Ru1  1  0.73  0.98  0.98  1.0
  Au  Au2  1  0.0  0.26  0.26  1.0
  Au  Au3  1  0.73  0.01  0.01  1.0

Al Ru Au Au