data_[Ti4Fe4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cc]
_cell_length_a [8.9651]
_cell_length_b [5.2198]
_cell_length_c [5.5258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [TiFeO3]
_chemical_formula_sum '[Ti4 Fe4 O12]'
_cell_volume [218.3642]
_cell_formula_units_Z [4]
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
[
  Ti  Ti0  4  0.2487  0.2544  0.9921  1.0
  Fe  Fe1  4  0.4596  0.2525  0.6355  1.0
  O  O2  4  0.0174  0.1310  0.8187  1.0
  O  O3  4  0.2100  0.4326  0.3083  1.0
  O  O4  4  0.3341  0.0633  0.8071  1.0
]