data_[Ir1Ru2Cl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.8255]
_cell_length_b [4.0662]
_cell_length_c [5.2402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4995]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [IrRu2Cl]
_chemical_formula_sum '[Ir1 Ru2 Cl1]'
_cell_volume [58.2862]
_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  Ir0  1  0.3722  0.5000  0.7557  1
  Ru  Ru1  1  0.6417  0.5000  0.2628  1
  Ru  Ru2  1  0.9923  0.0000  0.0073  1
  Cl  Cl3  1  0.9938  0.0000  0.4742  1
]