data_Ir3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   99.58
_cell_angle_beta   99.58
_cell_angle_gamma   33.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir3Ru
_chemical_formula_sum   'Ir3 Ru1'
_cell_volume   57.5
_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
  Ir  Ir0  1  0.58  0.0  0.16  1.0
  Ir  Ir1  1  0.65  0.0  0.5  1.0
  Ir  Ir2  1  0.12  0.0  0.33  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_Ir3Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   99.58
_cell_angle_beta   106.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir3Ru
_chemical_formula_sum   'Ir3 Ru1'
_cell_volume   57.5
_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
  Ru  Ru0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.16  0.58  1.0
  Ir  Ir2  1  0.0  0.33  0.12  1.0
  Ir  Ir3  1  0.0  0.5  0.65  1.0

Ir Ir Ir Ru