data_ReIr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.73
_cell_angle_alpha   99.57
_cell_angle_beta   99.57
_cell_angle_gamma   33.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReIr2Ru
_chemical_formula_sum   'Re1 Ir2 Ru1'
_cell_volume   57.74
_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
  Re  Re2  1  0.13  0.0  0.33  1.0
  Ir  Ir0  1  0.62  0.0  0.16  1.0
  Ir  Ir1  1  0.65  0.0  0.49  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_ReIr2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.73
_cell_length_c   4.74
_cell_angle_alpha   99.57
_cell_angle_beta   106.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReIr2Ru
_chemical_formula_sum   'Re1 Ir2 Ru1'
_cell_volume   57.74
_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
  Re  Re0  1  0.0  0.33  0.13  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.16  0.62  1.0
  Ir  Ir3  1  0.0  0.49  0.65  1.0

Re Ir Ir Ru
Re Ir Ir Ru 0 3 o o o 1 2 o o o 