data_AlIr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   4.08
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   102.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlIr2Ru
_chemical_formula_sum   'Al1 Ir2 Ru1'
_cell_volume   57.17
_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  0.0  1.0
  Ir  Ir1  1  0.78  0.04  0.25  1.0
  Ir  Ir2  1  0.83  0.04  0.84  1.0
  Ru  Ru3  1  0.43  0.0  0.54  1.0

data_AlIr2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.08
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   102.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlIr2Ru
_chemical_formula_sum   'Al1 Ir2 Ru1'
_cell_volume   57.17
_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  0.0  1.0
  Ru  Ru1  1  0.43  0.0  0.54  1.0
  Ir  Ir2  1  0.78  0.04  0.25  1.0
  Ir  Ir3  1  0.83  0.04  0.84  1.0

Al Ir Ir Ru
Al Ir Ir Ru 0 2 - o - 0 1 - o o 1 3 + o o 1 3 o o o 2 3 o o o 