data_[Ti2Fe22O32]
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 [Pnnm]
_cell_length_a [8.6154]
_cell_length_b [12.1342]
_cell_length_c [6.0736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [TiFe11O16]
_chemical_formula_sum '[Ti2 Fe22 O32]'
_cell_volume [634.9418]
_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  0.0000  0.5000  0.0000  1
  Fe  Fe1  8  0.2495  0.8747  0.2493  1
  Fe  Fe2  4  0.0030  0.7561  0.0000  1
  Fe  Fe3  4  0.1280  0.1250  0.5000  1
  Fe  Fe4  4  0.1301  0.6253  0.5000  1
  Fe  Fe5  2  0.0000  0.0000  0.0000  1
  O  O6  8  0.0003  0.8703  0.2415  1
  O  O7  8  0.0028  0.6209  0.2294  1
  O  O8  4  0.2303  0.5004  0.0000  1
  O  O9  4  0.2382  0.2539  0.0000  1
  O  O10  4  0.2384  0.7513  0.0000  1
  O  O11  4  0.2470  0.9952  0.0000  1
]