data_MoIrRu2
_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   131.52
_cell_angle_beta   131.52
_cell_angle_gamma   70.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoIrRu2
_chemical_formula_sum   'Mo1 Ir1 Ru2'
_cell_volume   57.98
_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
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.85  1.0
  Ru  Ru2  1  0.94  0.0  0.92  1.0
  Ru  Ru3  1  0.0  0.94  0.92  1.0

data_MoIrRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   4.73
_cell_angle_alpha   90.0
_cell_angle_beta   125.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoIrRu2
_chemical_formula_sum   'Mo2 Ir2 Ru4'
_cell_volume   115.95
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Mo  Mo0  2  0.0  0.0  0.0  1.0
  Ru  Ru1  4  0.03  0.97  0.98  1.0
  Ir  Ir2  2  0.0  0.0  0.85  1.0

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