data_SiIrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   147.7
_cell_angle_beta   129.88
_cell_angle_gamma   60.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiIrRu2
_chemical_formula_sum   'Si1 Ir1 Ru2'
_cell_volume   54.8
_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
  Si  Si3  1  0.0  0.0  0.41  1.0
  Ir  Ir0  1  0.0  0.17  0.93  1.0
  Ru  Ru1  1  0.0  0.0  0.01  1.0
  Ru  Ru2  1  0.43  0.0  0.49  1.0

data_SiIrRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.34
_cell_length_c   5.13
_cell_angle_alpha   115.06
_cell_angle_beta   106.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiIrRu2
_chemical_formula_sum   'Si1 Ir1 Ru2'
_cell_volume   54.8
_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
  Si  Si0  1  0.0  0.41  0.41  1.0
  Ru  Ru1  1  0.0  0.01  0.01  1.0
  Ru  Ru2  1  0.0  0.49  0.06  1.0
  Ir  Ir3  1  0.83  0.76  0.76  1.0

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