data_[Y16Ti16O35]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0448]
_cell_length_b [7.0669]
_cell_length_c [23.3035]
_cell_angle_alpha [82.5639]
_cell_angle_beta [81.9614]
_cell_angle_gamma [60.2806]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y16Ti16O35]
_chemical_formula_sum '[Y16 Ti16 O35]'
_cell_volume [995.2151]
_cell_formula_units_Z [1]
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
[
  Y  Y0  1  0.0176  0.5060  0.4984  1
  Y  Y1  1  0.0232  0.9903  0.5021  1
  Y  Y2  1  0.1502  0.6135  0.6226  1
  Y  Y3  1  0.2375  0.2567  0.2488  1
  Y  Y4  1  0.2537  0.2417  0.7505  1
  Y  Y5  1  0.2746  0.7355  0.7484  1
  Y  Y6  1  0.3952  0.8581  0.8723  1
  Y  Y7  1  0.4957  0.4867  0.9951  1
  Y  Y8  1  0.5027  0.5101  0.4990  1
  Y  Y9  1  0.5101  0.9883  0.0005  1
  Y  Y10  1  0.6259  0.1180  0.1249  1
  Y  Y11  1  0.7447  0.7441  0.7518  1
  Y  Y12  1  0.7601  0.2503  0.2513  1
  Y  Y13  1  0.7644  0.7358  0.2465  1
  Y  Y14  1  0.8891  0.3714  0.3722  1
  Y  Y15  1  0.9900  0.9999  0.0016  1
  Ti  Ti16  1  0.0058  0.4891  0.0002  1
  Ti  Ti17  1  0.1149  0.6001  0.1207  1
  Ti  Ti18  1  0.1223  0.1323  0.1252  1
  Ti  Ti19  1  0.1925  0.0558  0.6255  1
  Ti  Ti20  1  0.2447  0.7441  0.2559  1
  Ti  Ti21  1  0.3677  0.3978  0.3700  1
  Ti  Ti22  1  0.3706  0.8723  0.3704  1
  Ti  Ti23  1  0.4438  0.2908  0.8736  1
  Ti  Ti24  1  0.4839  0.0063  0.5059  1
  Ti  Ti25  1  0.6017  0.6513  0.6229  1
  Ti  Ti26  1  0.6152  0.1187  0.6296  1
  Ti  Ti27  1  0.6432  0.6110  0.1246  1
  Ti  Ti28  1  0.7497  0.2581  0.7567  1
  Ti  Ti29  1  0.8487  0.8925  0.8760  1
  Ti  Ti30  1  0.8582  0.3595  0.8681  1
  Ti  Ti31  1  0.9199  0.8639  0.3612  1
  O  O32  1  0.0137  0.9593  0.1005  1
  O  O33  1  0.0452  0.0957  0.7154  1
  O  O34  1  0.0505  0.9946  0.4032  1
  O  O35  1  0.0505  0.5641  0.4015  1
  O  O36  1  0.0858  0.5999  0.7185  1
  O  O37  1  0.1205  0.8388  0.8384  1
  O  O38  1  0.1241  0.0415  0.2094  1
  O  O39  1  0.1330  0.6090  0.2121  1
  O  O40  1  0.1695  0.1651  0.5428  1
  O  O41  1  0.1819  0.2359  0.8559  1
  O  O42  1  0.2791  0.1889  0.3467  1
  O  O43  1  0.2901  0.2488  0.6480  1
  O  O44  1  0.2958  0.3436  0.9600  1
  O  O45  1  0.3359  0.8438  0.9677  1
  O  O46  1  0.4012  0.8508  0.4600  1
  O  O47  1  0.4018  0.2981  0.4632  1
  O  O48  1  0.4265  0.9485  0.1017  1
  O  O49  1  0.4313  0.5272  0.1054  1
  O  O50  1  0.4363  0.3894  0.7912  1
  O  O51  1  0.5336  0.4264  0.5982  1
  O  O52  1  0.5378  0.4915  0.8935  1
  O  O53  1  0.5447  0.6120  0.2146  1
  O  O54  1  0.5892  0.0957  0.2229  1
  O  O55  1  0.6370  0.5380  0.7058  1
  O  O56  1  0.6416  0.0888  0.7106  1
  O  O57  1  0.6506  0.1571  0.0324  1
  O  O58  1  0.6825  0.7803  0.3480  1
  O  O59  1  0.6845  0.1923  0.3489  1
  O  O60  1  0.7819  0.6808  0.8509  1
  O  O61  1  0.7865  0.8762  0.4899  1
  O  O62  1  0.8015  0.7499  0.1473  1
  O  O63  1  0.8712  0.3662  0.9643  1
  O  O64  1  0.8763  0.7867  0.9595  1
  O  O65  1  0.8809  0.5840  0.5923  1
  O  O66  1  0.9337  0.9913  0.6062  1
]