data_[Ca2Hf4Ir2O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [Cmmm]
_cell_length_a [6.8364]
_cell_length_b [6.9160]
_cell_length_c [6.5356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CaHf2IrO8]
_chemical_formula_sum '[Ca2 Hf4 Ir2 O16]'
_cell_volume [309.0053]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.5000  1.0
  Hf  Hf1  4  0.0000  0.5000  0.2549  1.0
  Ir  Ir2  2  0.0000  0.0000  0.0000  1.0
  O  O3  8  0.2008  0.0000  0.2089  1.0
  O  O4  4  0.0000  0.2891  0.0000  1.0
  O  O5  4  0.0000  0.3197  0.5000  1.0
]