data_La2IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   122.52
_cell_angle_beta   120.61
_cell_angle_gamma   87.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2IrRu
_chemical_formula_sum   'La2 Ir1 Ru1'
_cell_volume   91.07
_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
  La  La1  1  0.45  0.0  0.84  1.0
  La  La2  1  0.0  0.52  0.85  1.0
  Ir  Ir0  1  0.0  0.0  0.68  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_La2IrRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.9
_cell_length_b   5.05
_cell_length_c   5.09
_cell_angle_alpha   119.69
_cell_angle_beta   118.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2IrRu
_chemical_formula_sum   'La2 Ir1 Ru1'
_cell_volume   91.07
_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
  La  La0  1  0.0  0.84  0.39  1.0
  La  La1  1  0.48  0.32  0.32  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.68  0.68  1.0

La La Ir Ru
La La Ir Ru 0 2 o o o 1 3 o + + 1 2 o o o 2 3 o o + 