# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.54936561
_cell_length_b   34.70860461
_cell_length_c   59.29609976
_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   5246.81081937
_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  0.645186  0.810512  0.279713  1
  Ti  Ti2  1  0.645693  0.458575  0.303506  1
  Ti  Ti3  1  0.713010  0.159280  0.250530  1
  Ti  Ti4  1  0.645293  0.859549  0.243231  1
  Ti  Ti5  1  0.723577  0.513121  0.267091  1
  Ti  Ti6  1  0.771781  0.168067  0.295271  1
  Ti  Ti7  1  0.474485  -0.056583  0.245806  1
  Ti  Ti8  1  1.157825  0.580180  0.279459  1
  Ti  Ti9  1  0.627479  0.331350  0.219545  1
  Ti  Ti10  1  0.955401  -0.011411  0.279060  1
  Ti  Ti11  1  0.732310  0.639423  0.293383  1
  Ti  Ti12  1  0.976016  0.340461  0.258497  1
  Ti  Ti13  1  0.765986  0.016644  0.235055  1
  Ti  Ti14  1  0.632310  0.684550  0.254889  1
  Ti  Ti15  1  0.456115  0.316815  0.295301  1
  Ti  Ti16  1  0.745423  0.095331  0.224290  1
  Ti  Ti17  1  0.201208  0.749351  0.265804  1
  Ti  Ti18  1  0.955254  0.389495  0.290117  1
  Ti  Ti19  1  0.629003  0.755284  0.366043  1
  Ti  Ti20  1  0.654226  0.401272  0.393383  1
  Ti  Ti21  1  0.645170  0.102508  0.335570  1
  Ti  Ti22  1  0.722568  0.805170  0.326039  1
  Ti  Ti23  1  0.745895  0.456409  0.352435  1
  Ti  Ti24  1  0.745739  0.100430  0.382977  1
  Ti  Ti25  1  1.171378  0.869051  0.337007  1
  Ti  Ti26  1  1.170960  0.519890  0.366341  1
  Ti  Ti27  1  0.335208  0.238102  0.305859  1
  Ti  Ti28  1  0.737548  0.928126  0.354791  1
  Ti  Ti29  1  0.737550  0.581510  0.379335  1
  Ti  Ti30  1  0.866010  0.284744  0.332826  1
  Ti  Ti31  1  0.530884  -0.028892  0.318777  1
  Ti  Ti32  1  0.628199  0.628853  0.339796  1
  Ti  Ti33  1  0.641882  0.269719  0.374123  1
  Ti  Ti34  1  1.047948  0.035933  0.319491  1
  Ti  Ti35  1  0.197930  0.691739  0.353010  1
  Ti  Ti36  1  0.232644  0.335723  0.379056  1
  Ti  Ti37  1  0.634461  0.699207  0.452487  1
  Ti  Ti38  1  0.664087  0.346995  0.479760  1
  Ti  Ti39  1  0.640762  0.050277  0.423373  1
  Ti  Ti40  1  0.739332  0.747627  0.412793  1
  Ti  Ti41  1  0.757800  0.396826  0.440389  1
  Ti  Ti42  1  0.747428  0.043227  0.469982  1
  Ti  Ti43  1  1.169759  0.811178  0.425443  1
  Ti  Ti44  1  1.180420  0.460412  0.453242  1
  Ti  Ti45  1  1.177843  0.164590  0.394590  1
  Ti  Ti46  1  0.741308  0.874093  0.439203  1
  Ti  Ti47  1  0.750301  0.524387  0.464602  1
  Ti  Ti48  1  0.752166  0.224798  0.410990  1
  Ti  Ti49  1  0.644145  0.922289  0.400154  1
  Ti  Ti50  1  0.635947  0.572204  0.425850  1
  Ti  Ti51  1  0.667576  0.218321  0.456967  1
  Ti  Ti52  1  0.214980  -0.013452  0.411081  1
  Ti  Ti53  1  0.205773  0.635291  0.439729  1
  Ti  Ti54  1  0.235790  0.281987  0.468514  1
  Ti  Ti55  1  0.659402  0.641767  0.538780  1
  Ti  Ti56  1  0.459360  0.299150  0.559790  1
  Ti  Ti57  1  0.650926  -0.004816  0.509661  1
  Ti  Ti58  1  0.735954  0.691212  0.498987  1
  Ti  Ti59  1  0.777825  0.346432  0.526221  1
  Ti  Ti60  1  0.747396  -0.010547  0.554866  1
  Ti  Ti61  1  1.174835  0.754173  0.511960  1
  Ti  Ti62  1  0.298710  0.408179  0.546008  1
  Ti  Ti63  1  1.175823  0.106274  0.482782  1
  Ti  Ti64  1  0.733927  0.817710  0.525542  1
  Ti  Ti65  1  0.814580  0.473431  0.546498  1
  Ti  Ti66  1  0.746909  0.169908  0.495977  1
  Ti  Ti67  1  0.639470  0.867217  0.486356  1
  Ti  Ti68  1  0.648859  0.518707  0.510526  1
  Ti  Ti69  1  0.633360  0.167135  0.543889  1
  Ti  Ti70  1  0.219816  0.930471  0.499559  1
  Ti  Ti71  1  0.229904  0.577760  0.528459  1
  Ti  Ti72  1  0.988375  0.232739  0.559844  1
  Ti  Ti73  1  0.666191  0.587572  0.621566  1
  Ti  Ti74  1  0.768165  0.249913  0.646117  1
  Ti  Ti75  1  0.586984  -0.052974  0.592128  1
  Ti  Ti76  1  0.724255  0.634024  0.584376  1
  Ti  Ti77  1  0.891623  0.280705  0.599004  1
  Ti  Ti78  1  0.980045  0.929588  0.631652  1
  Ti  Ti79  1  1.191418  0.693251  0.598977  1
  Ti  Ti80  1  0.387829  0.317708  0.633246  1
  Ti  Ti81  1  1.177631  0.047930  0.572414  1
  Ti  Ti82  1  0.718008  0.759082  0.609266  1
  Ti  Ti83  1  0.862908  0.431262  0.627793  1
  Ti  Ti84  1  0.720687  0.113133  0.580889  1
  Ti  Ti85  1  0.678579  0.815513  0.573996  1
  Ti  Ti86  1  0.375094  0.457612  0.586707  1
  Ti  Ti87  1  0.681845  0.110564  0.625949  1
  Ti  Ti88  1  1.112071  0.881883  0.592465  1
  Ti  Ti89  1  0.824104  0.505005  0.619795  1
  Ti  Ti90  1  0.712840  0.169984  0.655035  1
  Nb  Nb91  1  0.739419  0.075804  0.278025  1
  Nb  Nb92  1  0.620909  0.772902  0.222233  1
  Nb  Nb93  1  0.686766  0.423954  0.246066  1
  Nb  Nb94  1  0.682954  0.898083  0.293241  1
  Nb  Nb95  1  0.758930  0.602344  0.235413  1
  Nb  Nb96  1  0.681015  0.252946  0.258701  1
  Nb  Nb97  1  0.596773  0.015496  0.367351  1
  Nb  Nb98  1  0.595272  0.721202  0.309990  1
  Nb  Nb99  1  0.632389  0.371994  0.336887  1
  Nb  Nb100  1  0.770073  0.838671  0.382099  1
  Nb  Nb101  1  0.767970  0.546167  0.322301  1
  Nb  Nb102  1  0.807087  0.191894  0.350496  1
  Nb  Nb103  1  0.602764  -0.041527  0.455119  1
  Nb  Nb104  1  0.599048  0.664046  0.396339  1
  Nb  Nb105  1  0.614820  0.311615  0.424957  1
  Nb  Nb106  1  0.771707  0.783238  0.469034  1
  Nb  Nb107  1  0.785261  0.487561  0.409075  1
  Nb  Nb108  1  0.784594  0.134366  0.439190  1
  Nb  Nb109  1  0.606414  0.902193  0.543359  1
  Nb  Nb110  1  0.606883  0.607754  0.483020  1
  Nb  Nb111  1  0.640542  0.255442  0.512661  1
  Nb  Nb112  1  0.742847  0.725871  0.555153  1
  Nb  Nb113  1  0.797885  0.432290  0.496995  1
  Nb  Nb114  1  0.773273  0.079402  0.526629  1
  Nb  Nb115  1  0.742242  0.839790  0.631742  1
  Nb  Nb116  1  0.597697  0.547007  0.572054  1
  Nb  Nb117  1  0.693690  0.196822  0.602318  1
  Nb  Nb118  1  0.714105  0.672767  0.642749  1
  Nb  Nb119  1  0.635840  0.370600  0.588190  1
  Nb  Nb120  1  0.823428  0.021337  0.616326  1
