data_[Al4Ir1Ru3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.0046]
_cell_length_b [4.2522]
_cell_length_c [8.5025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Al4IrRu3]
_chemical_formula_sum '[Al4 Ir1 Ru3]'
_cell_volume [108.6281]
_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
[
  Al  Al0  2  0.0000  0.5000  0.2523  1
  Al  Al1  1  0.0000  0.0000  0.0000  1
  Al  Al2  1  0.0000  0.0000  0.5000  1
  Ru  Ru3  2  0.5000  0.0000  0.2493  1
  Ir  Ir4  1  0.5000  0.5000  0.0000  1
  Ru  Ru5  1  0.5000  0.5000  0.5000  1
]