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 [Imma]
_cell_length_a [6.0312]
_cell_length_b [6.0449]
_cell_length_c [8.9089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Ti(FeO2)2]
_chemical_formula_sum '[Ti4 Fe8 O16]'
_cell_volume [324.8005]
_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  0.0000  0.0000  0.5000  1.0
  Fe  Fe1  4  0.0000  0.2500  0.8637  1.0
  Fe  Fe2  4  0.2500  0.2500  0.2500  1.0
  O  O3  8  0.0000  0.0119  0.2801  1.0
  O  O4  8  0.2209  0.2500  0.5027  1.0
]