data_[Hf4Ir2Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [4.6023]
_cell_length_b [3.2721]
_cell_length_c [9.2000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Hf2IrRu]
_chemical_formula_sum '[Hf4 Ir2 Ru2]'
_cell_volume [138.5425]
_cell_formula_units_Z [2]
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
[
  Hf  Hf0  2  0.2500  0.0000  0.3738  1
  Hf  Hf1  2  0.2500  0.0000  0.8771  1
  Ru  Ru2  2  0.2500  0.5000  0.1250  1
  Ir  Ir3  2  0.2500  0.5000  0.6271  1
]