# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.46557804
_cell_length_b   7.44584329
_cell_length_c   65.35949908
_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   5093.14249612
_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  0.194177  0.732471  0.185790  1
  Ti  Ti2  1  0.136267  1.282028  0.240960  1
  Ti  Ti3  1  0.197449  0.561638  0.219571  1
  Ti  Ti4  1  0.261041  0.813169  0.244987  1
  Ti  Ti5  1  0.225990  1.081746  0.215651  1
  Ti  Ti6  1  0.168873  0.341276  0.188554  1
  Ti  Ti7  1  0.377852  0.845991  0.213105  1
  Ti  Ti8  1  0.605637  1.052118  0.180351  1
  Ti  Ti9  1  0.341737  1.035926  0.180475  1
  Ti  Ti10  1  0.712205  0.923769  0.247716  1
  Ti  Ti11  1  0.737587  1.229228  0.220631  1
  Ti  Ti12  1  0.769292  0.358520  0.185314  1
  Ti  Ti13  1  0.617584  0.907152  0.211925  1
  Ti  Ti14  1  0.706567  0.466717  0.254965  1
  Ti  Ti15  1  0.733287  0.589852  0.217596  1
  Ti  Ti16  1  -0.023933  0.545747  0.178493  1
  Ti  Ti17  1  0.740936  0.718184  0.181277  1
  Ti  Ti18  1  -0.035271  0.398445  0.214049  1
  Ti  Ti19  1  0.135143  1.076330  0.267583  1
  Ti  Ti20  1  0.151370  0.670956  0.325465  1
  Ti  Ti21  1  0.139799  0.873627  0.296149  1
  Ti  Ti22  1  0.267263  1.190323  0.325648  1
  Ti  Ti23  1  0.281331  0.367369  0.294252  1
  Ti  Ti24  1  0.280011  0.542398  0.262613  1
  Ti  Ti25  1  0.523537  1.260106  0.307898  1
  Ti  Ti26  1  0.516639  0.498164  0.276247  1
  Ti  Ti27  1  0.531729  0.702849  0.243808  1
  Ti  Ti28  1  0.705142  1.263914  0.338884  1
  Ti  Ti29  1  0.699540  0.450927  0.301070  1
  Ti  Ti30  1  0.709868  0.751279  0.282068  1
  Ti  Ti31  1  0.712709  1.167885  0.278822  1
  Ti  Ti32  1  0.728263  0.662579  0.331896  1
  Ti  Ti33  1  0.699275  0.983541  0.313762  1
  Ti  Ti34  1  0.899329  0.976406  0.279755  1
  Ti  Ti35  1  0.880154  1.200219  0.248702  1
  Ti  Ti36  1  0.900161  0.767555  0.309960  1
  Ti  Ti37  1  0.170136  0.475010  0.355875  1
  Ti  Ti38  1  0.166136  1.051338  0.415171  1
  Ti  Ti39  1  0.169222  1.222488  0.381233  1
  Ti  Ti40  1  0.241646  0.469759  0.412429  1
  Ti  Ti41  1  0.241504  0.750443  0.387249  1
  Ti  Ti42  1  0.255394  0.943666  0.352698  1
  Ti  Ti43  1  0.453076  0.618023  0.401486  1
  Ti  Ti44  1  0.456932  0.832777  0.369948  1
  Ti  Ti45  1  0.486858  1.056833  0.338484  1
  Ti  Ti46  1  0.664830  0.462310  0.412067  1
  Ti  Ti47  1  0.666788  0.773406  0.393056  1
  Ti  Ti48  1  0.672369  0.930299  0.357270  1
  Ti  Ti49  1  0.731316  0.505820  0.367329  1
  Ti  Ti50  1  0.734312  1.058407  0.419324  1
  Ti  Ti51  1  0.738347  1.195222  0.383240  1
  Ti  Ti52  1  0.948667  0.339802  0.369250  1
  Ti  Ti53  1  0.936598  0.549145  0.340484  1
  Ti  Ti54  1  0.951908  1.124001  0.398683  1
  Ti  Ti55  1  0.162228  0.765735  0.435338  1
  Ti  Ti56  1  0.179271  0.296941  0.489425  1
  Ti  Ti57  1  0.153003  0.622973  0.470171  1
  Ti  Ti58  1  0.237239  0.956849  0.504086  1
  Ti  Ti59  1  0.236914  1.003335  0.466978  1
  Ti  Ti60  1  0.243799  0.307959  0.447616  1
  Ti  Ti61  1  0.464904  0.981054  0.492298  1
  Ti  Ti62  1  0.461544  1.184823  0.463044  1
  Ti  Ti63  1  0.456965  0.400861  0.432011  1
  Ti  Ti64  1  0.649925  0.848053  0.505853  1
  Ti  Ti65  1  0.672082  0.995339  0.466854  1
  Ti  Ti66  1  0.666459  0.319528  0.449066  1
  Ti  Ti67  1  0.728965  0.746645  0.437145  1
  Ti  Ti68  1  0.717395  1.271972  0.492130  1
  Ti  Ti69  1  0.734178  0.608299  0.474762  1
  Ti  Ti70  1  0.940002  0.709288  0.457395  1
  Ti  Ti71  1  0.945892  0.914354  0.428119  1
  Ti  Ti72  1  0.937633  0.497578  0.488773  1
  Ti  Ti73  1  0.166211  1.253000  0.529051  1
  Ti  Ti74  1  0.250905  0.746339  0.580793  1
  Ti  Ti75  1  0.192154  0.932186  0.546876  1
  Ti  Ti76  1  0.198852  1.266692  0.570274  1
  Ti  Ti77  1  0.268803  0.556212  0.547542  1
  Ti  Ti78  1  0.177363  0.583268  0.508788  1
  Ti  Ti79  1  0.414838  0.494160  0.579267  1
  Ti  Ti80  1  0.537852  0.609055  0.546068  1
  Ti  Ti81  1  0.376666  0.770008  0.523541  1
  Ti  Ti82  1  0.794425  1.021775  0.572952  1
  Ti  Ti83  1  0.697569  0.368986  0.560732  1
  Ti  Ti84  1  0.731464  0.520373  0.519796  1
  Ti  Ti85  1  0.761808  1.165635  0.531091  1
  Ti  Ti86  1  0.640087  0.681824  0.580229  1
  Ti  Ti87  1  0.690533  0.838770  0.542977  1
  Ti  Ti88  1  -0.022578  1.138286  0.552615  1
  Ti  Ti89  1  -0.043052  0.321411  0.518091  1
  Ti  Ti90  1  0.067325  0.988975  0.583988  1
  Nb  Nb91  1  -0.040018  0.705369  0.244484  1
  Nb  Nb92  1  -0.036727  0.901514  0.217810  1
  Nb  Nb93  1  -0.037116  1.010598  0.186884  1
  Nb  Nb94  1  0.463113  0.455019  0.202913  1
  Nb  Nb95  1  0.464094  0.550707  0.171548  1
  Nb  Nb96  1  0.461994  0.290655  0.231847  1
  Nb  Nb97  1  -0.035309  1.140788  0.328381  1
  Nb  Nb98  1  -0.025439  0.338090  0.301503  1
  Nb  Nb99  1  -0.027429  0.530168  0.273856  1
  Nb  Nb100  1  0.437408  0.924189  0.286814  1
  Nb  Nb101  1  0.459272  1.109237  0.259368  1
  Nb  Nb102  1  0.438573  0.723368  0.312624  1
  Nb  Nb103  1  0.951980  0.541030  0.409547  1
  Nb  Nb104  1  -0.042506  0.746547  0.382933  1
  Nb  Nb105  1  -0.033735  0.946890  0.355981  1
  Nb  Nb106  1  0.451660  0.355106  0.368051  1
  Nb  Nb107  1  0.461331  0.545435  0.340743  1
  Nb  Nb108  1  0.451931  1.157130  0.395072  1
  Nb  Nb109  1  0.939770  0.965502  0.491333  1
  Nb  Nb110  1  0.953702  1.154865  0.464335  1
  Nb  Nb111  1  0.951345  0.348033  0.437276  1
  Nb  Nb112  1  0.442948  0.759623  0.449961  1
  Nb  Nb113  1  0.447638  0.967004  0.422935  1
  Nb  Nb114  1  0.446030  0.572528  0.478729  1
  Nb  Nb115  1  0.953634  0.517097  0.578769  1
  Nb  Nb116  1  -0.037956  0.633598  0.548599  1
  Nb  Nb117  1  -0.034707  0.818114  0.520931  1
  Nb  Nb118  1  0.461050  1.189031  0.534121  1
  Nb  Nb119  1  0.458400  0.378783  0.505978  1
  Nb  Nb120  1  0.458754  1.049656  0.564029  1
