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 [Pmma]
_cell_length_a [9.9705]
_cell_length_b [2.9488]
_cell_length_c [9.9334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Ti(FeO2)2]
_chemical_formula_sum '[Ti4 Fe8 O16]'
_cell_volume [292.0497]
_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  0.0695  0.5000  0.6304  1
  Fe  Fe1  4  0.0751  0.0000  0.1270  1
  Fe  Fe2  2  0.2500  0.0000  0.3761  1
  Fe  Fe3  2  0.2500  0.5000  0.8904  1
  O  O4  4  0.1099  0.5000  0.2897  1
  O  O5  4  0.1145  0.0000  0.7594  1
  O  O6  2  0.0000  0.0000  0.5000  1
  O  O7  2  0.0000  0.5000  0.0000  1
  O  O8  2  0.2500  0.0000  0.0349  1
  O  O9  2  0.2500  0.5000  0.5444  1
]