data_[Hf6Ir1O1]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0180]
_cell_length_b [5.6765]
_cell_length_c [5.8435]
_cell_angle_alpha [97.9177]
_cell_angle_beta [114.1829]
_cell_angle_gamma [90.4850]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hf6IrO]
_chemical_formula_sum '[Hf6 Ir1 O1]'
_cell_volume [150.0059]
_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
[
  Hf  Hf0  2  0.0683  0.7876  0.6463  1.0
  Hf  Hf1  2  0.2341  0.3373  0.9821  1.0
  Hf  Hf2  2  0.4035  0.8728  0.2531  1.0
  Ir  Ir3  1  0.5000  0.5000  0.5000  1.0
  O  O4  1  0.0000  0.0000  0.0000  1.0
]