data_AlRu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.74
_cell_angle_alpha   100.35
_cell_angle_beta   100.35
_cell_angle_gamma   35.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlRu2Au
_chemical_formula_sum   'Al1 Ru2 Au1'
_cell_volume   59.95
_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  0.98  0.0  0.35  1.0
  Ru  Ru2  1  0.03  0.0  0.17  1.0
  Ru  Ru3  1  0.53  0.0  0.05  1.0
  Au  Au1  1  0.57  0.0  0.4  1.0

data_AlRu2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.71
_cell_length_c   4.74
_cell_angle_alpha   100.35
_cell_angle_beta   90.0
_cell_angle_gamma   107.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlRu2Au
_chemical_formula_sum   'Al1 Ru2 Au1'
_cell_volume   59.95
_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  0.02  0.65  1.0
  Ru  Ru1  1  0.0  0.47  0.95  1.0
  Ru  Ru2  1  0.0  0.97  0.83  1.0
  Au  Au3  1  0.0  0.43  0.6  1.0

Al Ru Ru Au