data_[Ca2Hf2O6]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [5.6586]
_cell_length_b [5.6586]
_cell_length_c [4.1140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [CaHfO3]
_chemical_formula_sum '[Ca2 Hf2 O6]'
_cell_volume [131.7280]
_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  0.5000  0.0000  1.0
  Hf  Hf1  2  0.0000  0.0000  0.5000  1.0
  O  O2  4  0.1781  0.6781  0.5000  1.0
  O  O3  2  0.0000  0.0000  0.0000  1.0
]