data_[Hf1Ti1Fe2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2715]
_cell_length_b [5.2763]
_cell_length_c [5.5958]
_cell_angle_alpha [62.3802]
_cell_angle_beta [62.4289]
_cell_angle_gamma [60.2845]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HfTi(FeO3)2]
_chemical_formula_sum '[Hf1 Ti1 Fe2 O6]'
_cell_volume [114.1450]
_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  1  0.8181  0.8124  0.5582  1.0
  Ti  Ti1  1  0.3099  0.3157  0.0640  1.0
  Fe  Fe2  1  0.0265  0.0225  0.9241  1.0
  Fe  Fe3  1  0.5169  0.5222  0.4322  1.0
  O  O4  1  0.1031  0.4353  0.7641  1.0
  O  O5  1  0.2045  0.9599  0.2459  1.0
  O  O6  1  0.4423  0.6950  0.7508  1.0
  O  O7  1  0.5807  0.2158  0.2571  1.0
  O  O8  1  0.7029  0.0959  0.7681  1.0
  O  O9  1  0.9567  0.5871  0.2506  1.0
]