data_[Ti4Fe8O16]
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 [Ima2]
_cell_length_a [5.9958]
_cell_length_b [8.9903]
_cell_length_c [6.0626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Ti(FeO2)2]
_chemical_formula_sum '[Ti4 Fe8 O16]'
_cell_volume [326.7988]
_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  0.2500  0.7484  0.2308  1.0
  Fe  Fe1  4  0.0000  0.0000  0.0073  1.0
  Fe  Fe2  4  0.2500  0.1123  0.5041  1.0
  O  O3  8  0.0206  0.7480  0.5047  1.0
  O  O4  4  0.2500  0.5327  0.2646  1.0
  O  O5  4  0.2500  0.5330  0.7503  1.0
]