# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.74534056
_cell_length_b   13.75042459
_cell_length_c   47.59077848
_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   'Ti108 Nb36'
_cell_volume   6377.286645
_cell_formula_units_Z   36
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  0.183418  0.204565  0.357544  1
  Ti  Ti2  1  0.280639  0.358173  0.323978  1
  Ti  Ti3  1  0.203007  0.766124  0.354101  1
  Ti  Ti4  1  0.273825  1.024400  0.334884  1
  Ti  Ti5  1  0.186588  0.183203  0.301289  1
  Ti  Ti6  1  0.242943  0.563221  0.331178  1
  Ti  Ti7  1  0.649634  0.956787  0.312389  1
  Ti  Ti8  1  0.484880  0.450940  0.345000  1
  Ti  Ti9  1  0.433272  0.480548  0.295118  1
  Ti  Ti10  1  0.720878  0.038131  0.359698  1
  Ti  Ti11  1  0.777138  0.139404  0.308659  1
  Ti  Ti12  1  0.726234  0.567688  0.326159  1
  Ti  Ti13  1  0.773088  0.251500  0.358660  1
  Ti  Ti14  1  0.675135  0.380943  0.315510  1
  Ti  Ti15  1  0.805498  0.751141  0.318329  1
  Ti  Ti16  1  0.089024  0.699343  0.303401  1
  Ti  Ti17  1  0.977918  0.198075  0.324539  1
  Ti  Ti18  1  0.986704  0.658050  0.347844  1
  Ti  Ti19  1  0.201970  0.527830  0.427325  1
  Ti  Ti20  1  0.174696  0.626790  0.384054  1
  Ti  Ti21  1  0.179116  0.083456  0.396860  1
  Ti  Ti22  1  0.317962  0.323548  0.430744  1
  Ti  Ti23  1  0.282711  0.447902  0.376731  1
  Ti  Ti24  1  0.291521  0.922992  0.384069  1
  Ti  Ti25  1  0.478914  0.375825  0.398266  1
  Ti  Ti26  1  0.525972  0.864401  0.401823  1
  Ti  Ti27  1  0.474236  0.937106  0.349531  1
  Ti  Ti28  1  0.703769  0.320480  0.411497  1
  Ti  Ti29  1  0.702106  0.448258  0.372297  1
  Ti  Ti30  1  0.693619  0.857181  0.365245  1
  Ti  Ti31  1  0.771253  0.502892  0.427897  1
  Ti  Ti32  1  0.786253  0.681780  0.373791  1
  Ti  Ti33  1  0.787601  0.133984  0.406947  1
  Ti  Ti34  1  0.955841  0.127846  0.372736  1
  Ti  Ti35  1  0.928919  0.582850  0.400245  1
  Ti  Ti36  1  0.982459  0.055223  0.431022  1
  Ti  Ti37  1  0.312665  0.743223  0.468787  1
  Ti  Ti38  1  0.227647  0.945188  0.442574  1
  Ti  Ti39  1  0.206821  0.431327  0.474038  1
  Ti  Ti40  1  0.191903  0.591369  0.497502  1
  Ti  Ti41  1  0.303454  0.782173  0.413082  1
  Ti  Ti42  1  0.212687  0.144893  0.447915  1
  Ti  Ti43  1  0.500706  0.815811  0.452624  1
  Ti  Ti44  1  0.358354  0.270720  0.481555  1
  Ti  Ti45  1  0.583472  0.303485  0.453291  1
  Ti  Ti46  1  0.768855  0.625724  0.476776  1
  Ti  Ti47  1  0.711559  0.747292  0.431019  1
  Ti  Ti48  1  0.764382  0.153384  0.461003  1
  Ti  Ti49  1  0.697472  0.823628  0.483580  1
  Ti  Ti50  1  0.731908  0.942921  0.421201  1
  Ti  Ti51  1  0.769893  0.422754  0.477644  1
  Ti  Ti52  1  -0.011187  0.536318  0.455279  1
  Ti  Ti53  1  0.821093  0.980770  0.470348  1
  Ti  Ti54  1  0.064163  0.031930  0.480462  1
  Ti  Ti55  1  0.227669  0.054790  0.563386  1
  Ti  Ti56  1  0.240512  0.120849  0.509267  1
  Ti  Ti57  1  0.240181  0.593617  0.551885  1
  Ti  Ti58  1  0.228026  0.855066  0.559834  1
  Ti  Ti59  1  0.240810  0.910219  0.499622  1
  Ti  Ti60  1  0.203149  0.409046  0.527853  1
  Ti  Ti61  1  0.323979  0.751294  0.519798  1
  Ti  Ti62  1  0.419468  0.238320  0.529838  1
  Ti  Ti63  1  0.558624  0.721952  0.507671  1
  Ti  Ti64  1  0.688250  0.790778  0.546337  1
  Ti  Ti65  1  0.814864  0.073803  0.513912  1
  Ti  Ti66  1  0.772429  0.388682  0.532872  1
  Ti  Ti67  1  0.818372  0.964571  0.552829  1
  Ti  Ti68  1  0.644950  0.243866  0.502346  1
  Ti  Ti69  1  0.754244  0.591053  0.532069  1
  Ti  Ti70  1  0.960553  0.510642  0.504606  1
  Ti  Ti71  1  0.060904  0.984055  0.532464  1
  Ti  Ti72  1  -0.005384  0.472052  0.552675  1
  Ti  Ti73  1  0.192728  0.305298  0.618714  1
  Ti  Ti74  1  0.192743  0.444967  0.584797  1
  Ti  Ti75  1  0.192707  0.912290  0.618861  1
  Ti  Ti76  1  0.291980  0.111235  0.615576  1
  Ti  Ti77  1  0.262939  0.255366  0.566461  1
  Ti  Ti78  1  0.265474  0.719615  0.603379  1
  Ti  Ti79  1  0.468161  0.176199  0.584528  1
  Ti  Ti80  1  0.489702  0.630185  0.613685  1
  Ti  Ti81  1  0.445336  0.701916  0.562001  1
  Ti  Ti82  1  0.700304  0.097543  0.600924  1
  Ti  Ti83  1  0.672064  0.220445  0.555740  1
  Ti  Ti84  1  0.682896  0.667585  0.584615  1
  Ti  Ti85  1  0.760469  0.297312  0.610587  1
  Ti  Ti86  1  0.780905  0.480170  0.580799  1
  Ti  Ti87  1  0.779063  0.876322  0.599181  1
  Ti  Ti88  1  0.020500  0.922273  0.584584  1
  Ti  Ti89  1  0.962184  0.391656  0.603651  1
  Ti  Ti90  1  0.932908  0.848161  0.635269  1
  Ti  Ti91  1  0.285758  0.620038  0.681337  1
  Ti  Ti92  1  0.162131  0.791836  0.657923  1
  Ti  Ti93  1  0.239659  0.205059  0.665265  1
  Ti  Ti94  1  0.198365  0.411447  0.664492  1
  Ti  Ti95  1  0.292137  0.548078  0.627929  1
  Ti  Ti96  1  0.328942  0.030922  0.667242  1
  Ti  Ti97  1  0.491989  0.568773  0.664502  1
  Ti  Ti98  1  0.578466  0.074673  0.687769  1
  Ti  Ti99  1  0.521977  0.108173  0.636850  1
  Ti  Ti100  1  0.788496  0.397425  0.665335  1
  Ti  Ti101  1  0.696885  0.533983  0.630758  1
  Ti  Ti102  1  0.719651  0.987228  0.646582  1
  Ti  Ti103  1  0.701691  0.599152  0.685761  1
  Ti  Ti104  1  0.736282  0.719752  0.637287  1
  Ti  Ti105  1  0.741276  0.197201  0.658690  1
  Ti  Ti106  1  0.979044  0.307940  0.650053  1
  Ti  Ti107  1  0.864999  0.798681  0.681354  1
  Ti  Ti108  1  0.065594  0.291253  0.698683  1
  Nb  Nb109  1  0.007043  0.947473  0.320733  1
  Nb  Nb110  1  -0.007447  0.419403  0.355870  1
  Nb  Nb111  1  -0.009733  0.441544  0.309559  1
  Nb  Nb112  1  0.456605  0.729219  0.321527  1
  Nb  Nb113  1  0.503595  0.205516  0.326047  1
  Nb  Nb114  1  0.496936  0.665709  0.364286  1
  Nb  Nb115  1  0.028884  0.344138  0.398689  1
  Nb  Nb116  1  0.977491  0.847426  0.411365  1
  Nb  Nb117  1  0.982539  0.911552  0.365900  1
  Nb  Nb118  1  0.474863  0.181001  0.371830  1
  Nb  Nb119  1  0.508035  0.604391  0.409332  1
  Nb  Nb120  1  0.494616  0.093324  0.412120  1
  Nb  Nb121  1  0.039975  0.736821  0.443075  1
  Nb  Nb122  1  0.983332  0.804421  0.484662  1
  Nb  Nb123  1  0.983878  0.296841  0.443381  1
  Nb  Nb124  1  0.488216  0.548395  0.454508  1
  Nb  Nb125  1  0.483344  0.044847  0.456498  1
  Nb  Nb126  1  0.496725  0.496836  0.500027  1
  Nb  Nb127  1  0.981870  0.744911  0.528748  1
  Nb  Nb128  1  -0.006663  0.240518  0.538084  1
  Nb  Nb129  1  0.000768  0.266020  0.490691  1
  Nb  Nb130  1  0.507678  0.995909  0.501200  1
  Nb  Nb131  1  0.505936  0.992544  0.547040  1
  Nb  Nb132  1  0.493730  0.470170  0.547616  1
  Nb  Nb133  1  0.974935  0.169518  0.581520  1
  Nb  Nb134  1  0.001073  0.616505  0.616650  1
  Nb  Nb135  1  -0.006395  0.693463  0.574127  1
  Nb  Nb136  1  0.480324  0.916998  0.588552  1
  Nb  Nb137  1  0.500529  0.404703  0.592329  1
  Nb  Nb138  1  0.489779  0.842901  0.631573  1
  Nb  Nb139  1  -0.005228  0.561084  0.660348  1
  Nb  Nb140  1  0.985381  0.052386  0.670440  1
  Nb  Nb141  1  -0.005493  0.097571  0.625210  1
  Nb  Nb142  1  0.491667  0.336887  0.636424  1
  Nb  Nb143  1  0.509131  0.817916  0.676616  1
  Nb  Nb144  1  0.481967  0.332182  0.683023  1
