data_IrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   6.42
_cell_angle_alpha   103.09
_cell_angle_beta   103.09
_cell_angle_gamma   30.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRu2
_chemical_formula_sum   'Ir2 Ru4'
_cell_volume   84.5
_cell_formula_units_Z   2
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
  Ir  Ir0  1  0.11  0.0  0.06  1.0
  Ir  Ir1  1  0.27  0.0  0.18  1.0
  Ru  Ru2  1  0.56  0.0  0.31  1.0
  Ru  Ru3  1  0.81  0.0  0.93  1.0
  Ru  Ru4  1  0.48  0.0  0.27  1.0
  Ru  Ru5  1  0.9  0.0  0.97  1.0

data_IrRu2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.74
_cell_length_b   5.13
_cell_length_c   6.42
_cell_angle_alpha   103.09
_cell_angle_beta   90.0
_cell_angle_gamma   105.48
_symmetry_Int_Tables_number   2
_chemical_formula_structural   IrRu2
_chemical_formula_sum   'Ir2 Ru4'
_cell_volume   84.5
_cell_formula_units_Z   2
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
  Ru  Ru0  2  0.0  0.12  0.31  1.0
  Ru  Ru1  2  0.0  0.21  0.35  1.0
  Ir  Ir2  2  0.0  0.42  0.44  1.0

Ir Ir Ru Ru Ru Ru