data_BaIrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIrRu2
_chemical_formula_sum   'Ba1 Ir1 Ru2'
_cell_volume   77.87
_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
  Ba  Ba0  1  0.0  0.0  0.1  1.0
  Ir  Ir1  1  0.55  0.55  0.62  1.0
  Ru  Ru2  1  0.0  0.0  0.05  1.0
  Ru  Ru3  1  0.55  0.55  0.46  1.0

data_BaIrRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaIrRu2
_chemical_formula_sum   'Ba2 Ir2 Ru4'
_cell_volume   155.74
_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
  Ba  Ba0  2  0.0  0.0  0.1  1.0
  Ru  Ru1  2  0.0  0.0  0.05  1.0
  Ru  Ru2  2  0.05  0.5  0.46  1.0
  Ir  Ir3  2  0.05  0.5  0.62  1.0

Ba Ir Ru Ru
Ba Ir Ru Ru 0 2 o o o 1 3 o o o 