# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.62575022
_cell_length_b   13.55306829
_cell_length_c   30.16833852
_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   'Ti84 Nb28'
_cell_volume   4344.58823431
_cell_formula_units_Z   28
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  0.269622  0.679749  0.607077  1
  Ti  Ti2  1  0.200002  0.085653  0.640565  1
  Ti  Ti3  1  0.190376  0.830159  0.642074  1
  Ti  Ti4  1  0.291601  0.240428  0.604407  1
  Ti  Ti5  1  0.603459  0.735556  0.615612  1
  Ti  Ti6  1  0.558607  0.230995  0.607657  1
  Ti  Ti7  1  0.781727  -0.051813  0.648754  1
  Ti  Ti8  1  0.699035  0.329194  0.668299  1
  Ti  Ti9  1  0.630535  0.628745  0.677905  1
  Ti  Ti10  1  0.656453  0.114140  0.659125  1
  Ti  Ti11  1  0.786872  0.476763  0.631970  1
  Ti  Ti12  1  0.020511  -0.045702  0.621217  1
  Ti  Ti13  1  0.099223  0.449986  0.642073  1
  Ti  Ti14  1  0.230324  0.087144  0.723532  1
  Ti  Ti15  1  0.200564  0.769215  0.725847  1
  Ti  Ti16  1  0.209399  0.276718  0.683702  1
  Ti  Ti17  1  0.406498  0.714295  0.668959  1
  Ti  Ti18  1  0.420713  0.189007  0.676672  1
  Ti  Ti19  1  0.680000  0.807281  0.697563  1
  Ti  Ti20  1  0.642671  0.210035  0.727527  1
  Ti  Ti21  1  0.722633  0.491900  0.719014  1
  Ti  Ti22  1  0.677772  0.018195  0.734586  1
  Ti  Ti23  1  0.923786  0.416218  0.700564  1
  Ti  Ti24  1  0.092593  -0.057551  0.699993  1
  Ti  Ti25  1  0.157179  0.442644  0.726673  1
  Ti  Ti26  1  0.143318  -0.096383  0.781005  1
  Ti  Ti27  1  0.224902  0.601101  0.689110  1
  Ti  Ti28  1  0.211049  0.239111  0.767641  1
  Ti  Ti29  1  0.444849  0.631142  0.740674  1
  Ti  Ti30  1  0.448021  0.121243  0.753837  1
  Ti  Ti31  1  0.661229  0.680161  0.761240  1
  Ti  Ti32  1  0.660872  0.132569  0.806507  1
  Ti  Ti33  1  0.765897  0.353213  0.770455  1
  Ti  Ti34  1  0.722835  0.871644  0.789698  1
  Ti  Ti35  1  0.025171  0.349832  0.776693  1
  Ti  Ti36  1  0.871075  -0.095229  0.724173  1
  Ti  Ti37  1  0.216522  0.444892  0.814046  1
  Ti  Ti38  1  0.143491  0.761483  0.835405  1
  Ti  Ti39  1  0.240481  0.619385  0.780348  1
  Ti  Ti40  1  0.248360  0.074366  0.810135  1
  Ti  Ti41  1  0.433296  0.554709  0.822956  1
  Ti  Ti42  1  0.469029  0.034209  0.830571  1
  Ti  Ti43  1  0.653101  0.528010  0.804557  1
  Ti  Ti44  1  0.671624  -0.018485  0.860778  1
  Ti  Ti45  1  0.688546  0.371218  0.862015  1
  Ti  Ti46  1  0.731024  0.727774  0.846865  1
  Ti  Ti47  1  0.852663  0.276868  0.835188  1
  Ti  Ti48  1  0.932211  0.816340  0.802670  1
  Ti  Ti49  1  0.112480  0.276300  0.848558  1
  Ti  Ti50  1  0.149346  0.742154  0.915379  1
  Ti  Ti51  1  0.224266  0.577249  0.873269  1
  Ti  Ti52  1  0.252228  -0.052546  0.873346  1
  Ti  Ti53  1  0.425170  0.471909  0.898877  1
  Ti  Ti54  1  0.491187  -0.031424  0.911290  1
  Ti  Ti55  1  0.648351  0.551320  0.885459  1
  Ti  Ti56  1  0.688578  0.846978  0.921475  1
  Ti  Ti57  1  0.728883  0.173847  0.891818  1
  Ti  Ti58  1  0.765086  0.678630  0.942715  1
  Ti  Ti59  1  -0.044551  0.216011  0.909184  1
  Ti  Ti60  1  0.922575  0.739513  0.885127  1
  Ti  Ti61  1  0.174651  0.128866  0.895393  1
  Ti  Ti62  1  0.180699  0.560244  0.960319  1
  Ti  Ti63  1  0.218422  0.394915  0.906503  1
  Ti  Ti64  1  0.294811  -0.105085  0.950852  1
  Ti  Ti65  1  0.354700  0.402892  0.977146  1
  Ti  Ti66  1  0.540021  -0.088427  0.991437  1
  Ti  Ti67  1  0.609107  0.388343  0.940804  1
  Ti  Ti68  1  0.687389  0.792311  1.009866  1
  Ti  Ti69  1  0.705880  0.039926  0.954263  1
  Ti  Ti70  1  0.687460  0.523534  0.979345  1
  Ti  Ti71  1  -0.045107  0.141012  0.980934  1
  Ti  Ti72  1  -0.017182  0.662129  0.967159  1
  Ti  Ti73  1  0.188135  0.049949  0.973820  1
  Ti  Ti74  1  0.219835  0.479929  1.039088  1
  Ti  Ti75  1  0.162156  0.250750  0.964149  1
  Ti  Ti76  1  0.188113  0.752306  0.999350  1
  Ti  Ti77  1  0.251923  0.301699  1.043884  1
  Ti  Ti78  1  0.302870  -0.093070  1.031328  1
  Ti  Ti79  1  0.738173  0.237208  0.967557  1
  Ti  Ti80  1  0.811408  0.631832  1.031206  1
  Ti  Ti81  1  0.781964  0.120323  1.033709  1
  Ti  Ti82  1  0.577146  0.380346  1.023512  1
  Ti  Ti83  1  0.110093  0.137222  1.042595  1
  Ti  Ti84  1  0.065622  0.626055  1.044163  1
  Nb  Nb85  1  0.935401  0.691376  0.631583  1
  Nb  Nb86  1  0.939758  0.211041  0.628163  1
  Nb  Nb87  1  0.445279  0.473102  0.615806  1
  Nb  Nb88  1  0.437152  -0.033991  0.612486  1
  Nb  Nb89  1  0.946297  0.688602  0.702828  1
  Nb  Nb90  1  0.942190  0.181443  0.698843  1
  Nb  Nb91  1  0.435436  0.437164  0.686009  1
  Nb  Nb92  1  0.439060  -0.061374  0.683679  1
  Nb  Nb93  1  0.945943  0.608735  0.768687  1
  Nb  Nb94  1  0.936405  0.115530  0.767000  1
  Nb  Nb95  1  0.458658  0.379705  0.755202  1
  Nb  Nb96  1  0.441705  0.881434  0.753662  1
  Nb  Nb97  1  -0.049372  0.537115  0.836042  1
  Nb  Nb98  1  -0.051220  0.038449  0.833108  1
  Nb  Nb99  1  0.442579  0.302202  0.820321  1
  Nb  Nb100  1  0.443634  0.799838  0.818152  1
  Nb  Nb101  1  0.933750  0.472021  0.903707  1
  Nb  Nb102  1  -0.048439  -0.039340  0.898495  1
  Nb  Nb103  1  0.434857  0.226181  0.886102  1
  Nb  Nb104  1  0.456065  0.735072  0.886676  1
  Nb  Nb105  1  -0.047683  0.398506  0.969829  1
  Nb  Nb106  1  -0.048711  -0.091155  0.969000  1
  Nb  Nb107  1  0.440535  0.163158  0.955432  1
  Nb  Nb108  1  0.447395  0.662710  0.954399  1
  Nb  Nb109  1  0.924467  0.375522  1.039946  1
  Nb  Nb110  1  0.947447  0.884497  1.039594  1
  Nb  Nb111  1  0.461449  0.135803  1.026270  1
  Nb  Nb112  1  0.445440  0.634897  1.025120  1
