data_[Li8Ti18O40]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9738]
_cell_length_b [5.9763]
_cell_length_c [24.6734]
_cell_angle_alpha [89.9996]
_cell_angle_beta [96.9303]
_cell_angle_gamma [119.9152]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Ti9O20]
_chemical_formula_sum '[Li8 Ti18 O40]'
_cell_volume [756.0781]
_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
[
  Li  Li0  1  0.1988  0.6029  0.8022  1
  Li  Li1  1  0.3030  0.1516  0.4539  1
  Li  Li2  1  0.4438  0.4686  0.9244  1
  Li  Li3  1  0.4997  0.7481  0.2512  1
  Li  Li4  1  0.5971  0.8014  0.3987  1
  Li  Li5  1  0.9026  0.9449  0.8503  1
  Li  Li6  1  0.9551  0.4738  0.4255  1
  Li  Li7  1  0.9983  1.0000  0.9992  1
  Ti  Ti8  1  0.0458  0.7726  0.3280  1
  Ti  Ti9  1  0.0477  0.2851  0.3246  1
  Ti  Ti10  1  0.1456  0.0603  0.7220  1
  Ti  Ti11  1  0.1542  0.0662  0.2236  1
  Ti  Ti12  1  0.2354  0.8590  0.1212  1
  Ti  Ti13  1  0.2572  0.3746  0.1251  1
  Ti  Ti14  1  0.3376  0.6702  0.5245  1
  Ti  Ti15  1  0.3582  0.6592  0.0192  1
  Ti  Ti16  1  0.4481  0.9656  0.9229  1
  Ti  Ti17  1  0.5399  0.2858  0.8287  1
  Ti  Ti18  1  0.5581  0.2781  0.3274  1
  Ti  Ti19  1  0.6383  0.5763  0.7220  1
  Ti  Ti20  1  0.6597  0.0890  0.7264  1
  Ti  Ti21  1  0.7433  0.8852  0.1266  1
  Ti  Ti22  1  0.7472  0.8787  0.6204  1
  Ti  Ti23  1  0.8490  0.6738  0.5219  1
  Ti  Ti24  1  0.8540  0.1848  0.5231  1
  Ti  Ti25  1  0.9368  0.4692  0.9265  1
  O  O26  1  0.0026  0.0020  0.5722  1
  O  O27  1  0.0441  0.5239  0.5650  1
  O  O28  1  0.0523  0.0263  0.0829  1
  O  O29  1  0.0892  0.5436  0.0817  1
  O  O30  1  0.1448  0.3393  0.4830  1
  O  O31  1  0.1459  0.8062  0.4825  1
  O  O32  1  0.1539  0.3590  0.9761  1
  O  O33  1  0.1665  0.8042  0.9743  1
  O  O34  1  0.2228  0.6118  0.3666  1
  O  O35  1  0.2473  0.1218  0.3681  1
  O  O36  1  0.2484  0.6410  0.8836  1
  O  O37  1  0.2840  0.1234  0.8731  1
  O  O38  1  0.3315  0.3855  0.2775  1
  O  O39  1  0.3334  0.9454  0.2773  1
  O  O40  1  0.3651  0.9547  0.7700  1
  O  O41  1  0.3661  0.4064  0.7721  1
  O  O42  1  0.4034  0.2045  0.1722  1
  O  O43  1  0.4438  0.7206  0.1689  1
  O  O44  1  0.4552  0.2268  0.6847  1
  O  O45  1  0.4957  0.7443  0.6795  1
  O  O46  1  0.5296  0.5461  0.0805  1
  O  O47  1  0.5323  0.9866  0.0821  1
  O  O48  1  0.5715  0.0038  0.5723  1
  O  O49  1  0.5724  0.5726  0.5720  1
  O  O50  1  0.6156  0.8203  0.9761  1
  O  O51  1  0.6537  0.3087  0.9627  1
  O  O52  1  0.6567  0.8297  0.4809  1
  O  O53  1  0.6776  0.3403  0.4825  1
  O  O54  1  0.7330  0.1371  0.8750  1
  O  O55  1  0.7461  0.5862  0.8733  1
  O  O56  1  0.7548  0.1440  0.3663  1
  O  O57  1  0.7551  0.6119  0.3671  1
  O  O58  1  0.8153  0.4035  0.7704  1
  O  O59  1  0.8462  0.9194  0.7680  1
  O  O60  1  0.8565  0.4294  0.2844  1
  O  O61  1  0.8923  0.9446  0.2775  1
  O  O62  1  0.9325  0.7440  0.6796  1
  O  O63  1  0.9326  0.1808  0.6796  1
  O  O64  1  0.9660  0.1992  0.1723  1
  O  O65  1  0.9696  0.7671  0.1725  1
]