data_SbIr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   2.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbIr2Ru
_chemical_formula_sum   'Sb1 Ir2 Ru1'
_cell_volume   63.55
_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
  Sb  Sb3  1  0.78  0.0  0.0  1.0
  Ir  Ir0  1  0.39  0.03  0.45  1.0
  Ir  Ir1  1  0.39  0.97  0.45  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0

data_SbIr2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   109.68
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbIr2Ru
_chemical_formula_sum   'Sb1 Ir2 Ru1'
_cell_volume   63.55
_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
  Sb  Sb0  1  0.0  0.78  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.45  0.39  0.97  1.0
  Ir  Ir3  1  0.45  0.39  0.03  1.0

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