data_[Li8Ti4Fe4O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [P1]
_cell_length_a [5.3491]
_cell_length_b [5.8710]
_cell_length_c [9.9074]
_cell_angle_alpha [87.8631]
_cell_angle_beta [83.1651]
_cell_angle_gamma [88.6301]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2TiFeO4]
_chemical_formula_sum '[Li8 Ti4 Fe4 O16]'
_cell_volume [308.6536]
_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
[
  Li  Li0  1  0.0202  0.0016  0.9965  1
  Li  Li1  1  0.2471  0.2530  0.7496  1
  Li  Li2  1  0.2910  0.5040  0.2432  1
  Li  Li3  1  0.4957  0.7521  0.9986  1
  Li  Li4  1  0.5601  0.0050  0.4861  1
  Li  Li5  1  0.7458  0.2438  0.2485  1
  Li  Li6  1  0.8040  0.5062  0.7391  1
  Li  Li7  1  0.9992  0.7475  0.4983  1
  Ti  Ti8  1  0.0083  0.5073  0.0177  1
  Ti  Ti9  1  0.2568  0.0057  0.2704  1
  Ti  Ti10  1  0.5053  0.5100  0.5215  1
  Ti  Ti11  1  0.7555  0.0120  0.7702  1
  Fe  Fe12  1  0.0046  0.2467  0.4955  1
  Fe  Fe13  1  0.2536  0.7572  0.7445  1
  Fe  Fe14  1  0.4901  0.2532  0.0007  1
  Fe  Fe15  1  0.7501  0.7407  0.2460  1
  O  O16  1  0.0623  0.0000  0.6401  1
  O  O17  1  0.1140  0.7366  0.1221  1
  O  O18  1  0.1176  0.2514  0.1237  1
  O  O19  1  0.1608  0.4993  0.6078  1
  O  O20  1  0.3018  0.5059  0.8864  1
  O  O21  1  0.3674  0.7514  0.3757  1
  O  O22  1  0.3678  0.2378  0.3704  1
  O  O23  1  0.4120  0.0089  0.8604  1
  O  O24  1  0.5623  0.9874  0.1426  1
  O  O25  1  0.6184  0.7415  0.6217  1
  O  O26  1  0.6200  0.2560  0.6243  1
  O  O27  1  0.6571  0.4900  0.1043  1
  O  O28  1  0.8097  0.4930  0.3899  1
  O  O29  1  0.8644  0.7588  0.8750  1
  O  O30  1  0.8653  0.2411  0.8716  1
  O  O31  1  0.9115  0.9948  0.3575  1
]