data_IrRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   3.48
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRuCl2
_chemical_formula_sum   'Ir1 Ru1 Cl2'
_cell_volume   73.86
_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
  Ir  Ir2  1  0.83  0.74  0.4  1.0
  Ru  Ru3  1  0.36  0.0  0.05  1.0
  Cl  Cl0  1  0.32  0.74  0.47  1.0
  Cl  Cl1  1  0.86  0.0  0.01  1.0

data_IrRuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   3.48
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRuCl2
_chemical_formula_sum   'Ir1 Ru1 Cl2'
_cell_volume   73.86
_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
  Ru  Ru0  1  0.36  0.0  0.05  1.0
  Ir  Ir1  1  0.83  0.74  0.4  1.0
  Cl  Cl2  1  0.32  0.74  0.47  1.0
  Cl  Cl3  1  0.86  0.0  0.01  1.0

Ir Ru Cl Cl