# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.36737008
_cell_length_b   27.21489702
_cell_length_c   58.54429138
_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   'Ti72 Nb24'
_cell_volume   3771.87597234
_cell_formula_units_Z   24
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  0.433036  0.047204  0.257614  1
  Ti  Ti2  1  0.652921  0.496960  0.275827  1
  Ti  Ti3  1  1.015641  -0.002846  0.290487  1
  Ti  Ti4  1  0.849709  0.573055  0.245839  1
  Ti  Ti5  1  0.662621  0.277617  0.233214  1
  Ti  Ti6  1  0.296953  0.645227  0.268019  1
  Ti  Ti7  1  1.109319  0.258147  0.274480  1
  Ti  Ti8  1  1.082449  0.826940  0.225619  1
  Ti  Ti9  1  0.610335  0.374739  0.219893  1
  Ti  Ti10  1  0.631125  0.789627  0.265258  1
  Ti  Ti11  1  1.128181  0.448625  0.244899  1
  Ti  Ti12  1  0.851994  0.051409  0.215872  1
  Ti  Ti13  1  0.571247  0.920465  0.314914  1
  Ti  Ti14  1  0.660001  0.362593  0.343448  1
  Ti  Ti15  1  0.805867  0.885954  0.359604  1
  Ti  Ti16  1  0.827644  0.448757  0.318423  1
  Ti  Ti17  1  0.510144  0.091733  0.299842  1
  Ti  Ti18  1  0.298229  0.515883  0.344224  1
  Ti  Ti19  1  1.046413  0.135885  0.337625  1
  Ti  Ti20  1  0.826460  0.709357  0.294181  1
  Ti  Ti21  1  0.553034  0.197769  0.306476  1
  Ti  Ti22  1  0.681683  0.668560  0.339764  1
  Ti  Ti23  1  1.092596  0.289465  0.316325  1
  Ti  Ti24  1  1.133820  0.867814  0.282065  1
  Ti  Ti25  1  0.676204  0.803952  0.388945  1
  Ti  Ti26  1  0.663606  0.244088  0.424685  1
  Ti  Ti27  1  0.820741  0.761638  0.433724  1
  Ti  Ti28  1  0.841166  0.323677  0.396208  1
  Ti  Ti29  1  0.263794  -0.041936  0.381447  1
  Ti  Ti30  1  0.309010  0.392441  0.421646  1
  Ti  Ti31  1  0.800363  0.022438  0.407890  1
  Ti  Ti32  1  0.824144  0.583121  0.369776  1
  Ti  Ti33  1  0.626875  0.102535  0.379329  1
  Ti  Ti34  1  0.681518  0.540366  0.414672  1
  Ti  Ti35  1  1.187030  0.176888  0.399470  1
  Ti  Ti36  1  1.210261  0.737949  0.363425  1
  Ti  Ti37  1  0.679679  0.678724  0.464074  1
  Ti  Ti38  1  0.618820  0.127236  0.499337  1
  Ti  Ti39  1  0.814752  0.640733  0.511119  1
  Ti  Ti40  1  0.777474  0.204357  0.470345  1
  Ti  Ti41  1  0.300481  0.830475  0.457928  1
  Ti  Ti42  1  0.269982  0.263827  0.498923  1
  Ti  Ti43  1  0.825103  0.899837  0.482600  1
  Ti  Ti44  1  0.829305  0.460822  0.445559  1
  Ti  Ti45  1  0.673258  -0.016393  0.453847  1
  Ti  Ti46  1  0.682889  0.419027  0.492209  1
  Ti  Ti47  1  1.184838  0.052125  0.479509  1
  Ti  Ti48  1  1.204711  0.609204  0.439277  1
  Ti  Ti49  1  0.673210  0.558989  0.539927  1
  Ti  Ti50  1  0.548028  0.019806  0.569805  1
  Ti  Ti51  1  0.906610  0.516964  0.581981  1
  Ti  Ti52  1  1.047370  0.086863  0.539120  1
  Ti  Ti53  1  0.290736  0.707427  0.537794  1
  Ti  Ti54  1  0.473612  0.122315  0.576646  1
  Ti  Ti55  1  0.843968  0.785012  0.555082  1
  Ti  Ti56  1  0.816941  0.335063  0.522081  1
  Ti  Ti57  1  0.621529  0.864288  0.529344  1
  Ti  Ti58  1  0.665432  0.300316  0.571880  1
  Ti  Ti59  1  1.090033  0.928115  0.559923  1
  Ti  Ti60  1  1.211490  0.486622  0.517634  1
  Ti  Ti61  1  0.579238  0.448995  0.615298  1
  Ti  Ti62  1  0.863296  0.844201  0.651834  1
  Ti  Ti63  1  1.096703  0.400051  0.653303  1
  Ti  Ti64  1  1.121266  -0.037173  0.602334  1
  Ti  Ti65  1  0.404800  0.566389  0.612793  1
  Ti  Ti66  1  0.684361  0.944596  0.643713  1
  Ti  Ti67  1  0.898678  0.646740  0.634661  1
  Ti  Ti68  1  0.911413  0.200845  0.597870  1
  Ti  Ti69  1  0.344774  0.742477  0.593209  1
  Ti  Ti70  1  0.439899  0.174599  0.639913  1
  Ti  Ti71  1  0.820528  0.748469  0.633196  1
  Ti  Ti72  1  1.137885  0.370694  0.601613  1
  Nb  Nb73  1  0.603336  0.503438  0.204560  1
  Nb  Nb74  1  0.744397  0.935853  0.245056  1
  Nb  Nb75  1  0.807944  0.154874  0.255444  1
  Nb  Nb76  1  0.844213  0.705637  0.229211  1
  Nb  Nb77  1  0.669350  0.366650  0.280055  1
  Nb  Nb78  1  0.651920  0.800084  0.324927  1
  Nb  Nb79  1  0.808859  0.019555  0.342731  1
  Nb  Nb80  1  0.855050  0.581886  0.307385  1
  Nb  Nb81  1  0.669996  0.237481  0.360649  1
  Nb  Nb82  1  0.654467  0.672797  0.401548  1
  Nb  Nb83  1  0.839259  0.894048  0.420625  1
  Nb  Nb84  1  0.850269  0.450516  0.381457  1
  Nb  Nb85  1  0.614455  0.113506  0.439224  1
  Nb  Nb86  1  0.654159  0.548998  0.478250  1
  Nb  Nb87  1  0.846843  0.768835  0.496082  1
  Nb  Nb88  1  0.861020  0.330162  0.459749  1
  Nb  Nb89  1  0.702035  -0.012490  0.516689  1
  Nb  Nb90  1  0.652115  0.423325  0.555584  1
  Nb  Nb91  1  0.820319  0.645615  0.576056  1
  Nb  Nb92  1  0.826338  0.204889  0.538837  1
  Nb  Nb93  1  0.668749  0.855076  0.597304  1
  Nb  Nb94  1  0.669132  0.292640  0.632942  1
  Nb  Nb95  1  0.879779  0.520542  0.655575  1
  Nb  Nb96  1  0.801738  0.067568  0.619699  1
