data_[Ba2Hf2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hf  1.3000  1.5500  0.8500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3225]
_cell_length_b [4.2490]
_cell_length_c [6.8285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaHfO4]
_chemical_formula_sum '[Ba2 Hf2 O8]'
_cell_volume [181.1345]
_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
[
  Ba  Ba0  2  0.0000  0.5000  0.5000  1
  Hf  Hf1  2  0.0000  0.0000  0.0000  1
  O  O2  4  0.1029  0.5000  0.9439  1
  O  O3  4  0.1061  0.0000  0.2888  1
]