data_[Ti2Fe4O8]
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 [P2_1]
_cell_length_a [3.0243]
_cell_length_b [10.0265]
_cell_length_c [5.1237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4616]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ti(FeO2)2]
_chemical_formula_sum '[Ti2 Fe4 O8]'
_cell_volume [154.0491]
_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
[
  Ti  Ti0  2  0.0984  0.9232  0.7603  1.0
  Fe  Fe1  2  0.2769  0.5820  0.7772  1.0
  Fe  Fe2  2  0.4974  0.2237  0.7213  1.0
  O  O3  2  0.0713  0.7678  0.5577  1.0
  O  O4  2  0.1125  0.1108  0.9474  1.0
  O  O5  2  0.3862  0.3816  0.0016  1.0
  O  O6  2  0.4959  0.5103  0.4556  1.0
]