data_[Ti4Fe8O20]
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 [Cmc2_1]
_cell_length_a [3.7986]
_cell_length_b [9.9624]
_cell_length_c [10.0664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [TiFe2O5]
_chemical_formula_sum '[Ti4 Fe8 O20]'
_cell_volume [380.9424]
_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  0.1317  0.4391  1.0
  Fe  Fe1  4  0.0000  0.1397  0.0660  1.0
  Fe  Fe2  4  0.0000  0.1917  0.7491  1.0
  O  O3  4  0.0000  0.0444  0.8832  1.0
  O  O4  4  0.0000  0.0509  0.6126  1.0
  O  O5  4  0.0000  0.2354  0.2538  1.0
  O  O6  4  0.0000  0.3044  0.5695  1.0
  O  O7  4  0.0000  0.3141  0.9265  1.0
]