# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.35587817
_cell_length_b   33.52370751
_cell_length_c   60.60377233
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti90 Nb30'
_cell_volume   4786.35084159
_cell_formula_units_Z   30
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  Ti1  1  0.671812  0.218997  0.303288  1
  Ti  Ti2  1  0.636713  0.896580  0.276493  1
  Ti  Ti3  1  0.410534  0.570449  0.250476  1
  Ti  Ti4  1  0.839252  0.257751  0.262291  1
  Ti  Ti5  1  1.089172  0.928876  0.237596  1
  Ti  Ti6  1  0.877971  0.579674  0.292864  1
  Ti  Ti7  1  0.328787  0.330242  0.266466  1
  Ti  Ti8  1  0.593725  0.004989  0.226996  1
  Ti  Ti9  1  0.331420  0.649607  0.293979  1
  Ti  Ti10  1  0.863052  0.396612  0.276708  1
  Ti  Ti11  1  1.088754  0.070712  0.250600  1
  Ti  Ti12  1  0.826506  0.719227  0.303016  1
  Ti  Ti13  1  0.410056  0.428541  0.237758  1
  Ti  Ti14  1  0.619183  0.079265  0.293043  1
  Ti  Ti15  1  0.659531  0.757689  0.261877  1
  Ti  Ti16  1  0.905200  0.504553  0.227022  1
  Ti  Ti17  1  1.159426  0.148722  0.294046  1
  Ti  Ti18  1  1.169590  0.830245  0.266209  1
  Ti  Ti19  1  0.682532  0.192357  0.394588  1
  Ti  Ti20  1  0.665764  0.868376  0.365146  1
  Ti  Ti21  1  0.683933  0.543895  0.334738  1
  Ti  Ti22  1  0.831541  0.228351  0.351588  1
  Ti  Ti23  1  0.811089  0.904323  0.322075  1
  Ti  Ti24  1  0.821867  0.552010  0.381431  1
  Ti  Ti25  1  0.316474  0.298372  0.358800  1
  Ti  Ti26  1  0.281570  -0.025186  0.326402  1
  Ti  Ti27  1  0.300890  0.622370  0.387226  1
  Ti  Ti28  1  0.834456  0.368289  0.365476  1
  Ti  Ti29  1  0.814515  0.043935  0.334831  1
  Ti  Ti30  1  0.818822  0.692332  0.394117  1
  Ti  Ti31  1  0.687512  0.404389  0.322265  1
  Ti  Ti32  1  0.677356  0.052160  0.381623  1
  Ti  Ti33  1  0.669178  0.728335  0.351229  1
  Ti  Ti34  1  1.216964  0.474742  0.326451  1
  Ti  Ti35  1  1.199301  0.122494  0.387455  1
  Ti  Ti36  1  1.183105  0.798469  0.358418  1
  Ti  Ti37  1  0.680914  0.163690  0.484375  1
  Ti  Ti38  1  0.678891  0.839568  0.456067  1
  Ti  Ti39  1  0.677018  0.515638  0.425197  1
  Ti  Ti40  1  0.831538  0.199837  0.442267  1
  Ti  Ti41  1  0.816264  0.875652  0.412327  1
  Ti  Ti42  1  0.807676  0.523005  0.472530  1
  Ti  Ti43  1  0.308950  0.269511  0.450113  1
  Ti  Ti44  1  0.299294  -0.054174  0.418620  1
  Ti  Ti45  1  0.286250  0.592784  0.479200  1
  Ti  Ti46  1  0.826399  0.339671  0.456334  1
  Ti  Ti47  1  0.818890  0.015861  0.425236  1
  Ti  Ti48  1  0.822756  0.663500  0.482953  1
  Ti  Ti49  1  0.681149  0.375475  0.412513  1
  Ti  Ti50  1  0.682495  0.023006  0.472462  1
  Ti  Ti51  1  0.674755  0.699926  0.441357  1
  Ti  Ti52  1  1.197183  0.445615  0.418607  1
  Ti  Ti53  1  1.203693  0.093111  0.479041  1
  Ti  Ti54  1  1.197370  0.769461  0.449769  1
  Ti  Ti55  1  0.500620  0.141180  0.569540  1
  Ti  Ti56  1  0.664818  0.807663  0.547230  1
  Ti  Ti57  1  0.657469  0.487040  0.516178  1
  Ti  Ti58  1  0.858909  0.170581  0.530067  1
  Ti  Ti59  1  0.823740  0.846899  0.503484  1
  Ti  Ti60  1  0.819305  0.500276  0.564335  1
  Ti  Ti61  1  0.292905  0.236265  0.543343  1
  Ti  Ti62  1  0.305686  0.916679  0.509950  1
  Ti  Ti63  1  0.380625  0.575118  0.573812  1
  Ti  Ti64  1  0.778935  0.308727  0.547264  1
  Ti  Ti65  1  0.824735  -0.013401  0.516175  1
  Ti  Ti66  1  0.966230  0.644920  0.566390  1
  Ti  Ti67  1  0.662059  0.347202  0.503670  1
  Ti  Ti68  1  0.662983  -0.002029  0.563691  1
  Ti  Ti69  1  0.551200  0.670768  0.526939  1
  Ti  Ti70  1  1.176724  0.416974  0.509823  1
  Ti  Ti71  1  1.105609  0.071383  0.572938  1
  Ti  Ti72  1  1.119045  0.734536  0.543003  1
  Ti  Ti73  1  0.439799  0.118760  0.654649  1
  Ti  Ti74  1  0.331529  0.782444  0.632529  1
  Ti  Ti75  1  0.637162  0.459365  0.605620  1
  Ti  Ti76  1  0.992725  0.138727  0.612000  1
  Ti  Ti77  1  0.825630  0.819436  0.593836  1
  Ti  Ti78  1  1.087642  0.468863  0.648231  1
  Ti  Ti79  1  0.462059  0.195993  0.640897  1
  Ti  Ti80  1  0.302223  0.887364  0.603404  1
  Ti  Ti81  1  0.571432  0.535195  0.671497  1
  Ti  Ti82  1  0.490948  0.281384  0.633808  1
  Ti  Ti83  1  0.834856  -0.042457  0.605679  1
  Ti  Ti84  1  0.492246  0.617469  0.655586  1
  Ti  Ti85  1  0.629414  0.320731  0.593477  1
  Ti  Ti86  1  0.394366  -0.030696  0.648559  1
  Ti  Ti87  1  0.434541  0.636163  0.607964  1
  Ti  Ti88  1  1.155352  0.389309  0.603221  1
  Ti  Ti89  1  0.891561  0.038293  0.670484  1
  Ti  Ti90  1  0.960601  0.686409  0.638834  1
  Nb  Nb91  1  0.658777  0.488934  0.280533  1
  Nb  Nb92  1  0.648347  0.164420  0.249250  1
  Nb  Nb93  1  0.669445  0.840085  0.220862  1
  Nb  Nb94  1  0.828078  0.339763  0.221092  1
  Nb  Nb95  1  0.839853  -0.010994  0.280489  1
  Nb  Nb96  1  0.848132  0.664198  0.249046  1
  Nb  Nb97  1  0.658313  0.460181  0.373112  1
  Nb  Nb98  1  0.652885  0.136959  0.341917  1
  Nb  Nb99  1  0.633735  0.811971  0.312763  1
  Nb  Nb100  1  0.869998  0.312365  0.313148  1
  Nb  Nb101  1  0.839666  -0.039704  0.373070  1
  Nb  Nb102  1  0.846972  0.636869  0.341681  1
  Nb  Nb103  1  0.648581  0.431363  0.464311  1
  Nb  Nb104  1  0.658295  0.107674  0.433239  1
  Nb  Nb105  1  0.650152  0.784056  0.403795  1
  Nb  Nb106  1  0.852045  0.283853  0.404204  1
  Nb  Nb107  1  0.843501  0.931233  0.464277  1
  Nb  Nb108  1  0.841747  0.607211  0.432917  1
  Nb  Nb109  1  0.618859  0.403659  0.555698  1
  Nb  Nb110  1  0.657270  0.078361  0.524601  1
  Nb  Nb111  1  0.657946  0.755246  0.495302  1
  Nb  Nb112  1  0.865016  0.255717  0.495770  1
  Nb  Nb113  1  0.855234  0.902343  0.555723  1
  Nb  Nb114  1  0.820899  0.578853  0.524879  1
  Nb  Nb115  1  0.661157  0.375059  0.648125  1
  Nb  Nb116  1  0.648233  0.048629  0.617428  1
  Nb  Nb117  1  0.652191  0.725715  0.589449  1
  Nb  Nb118  1  0.781255  0.225950  0.589628  1
  Nb  Nb119  1  0.809884  0.874679  0.648442  1
  Nb  Nb120  1  0.846512  0.550704  0.618592  1
