# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.71152150
_cell_length_b   18.35004452
_cell_length_c   31.32806976
_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   6157.7481626
_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  0.175473  0.133924  0.618287  1
  Ti  Ti2  1  0.217075  0.847949  0.651121  1
  Ti  Ti3  1  0.142128  0.391456  0.605170  1
  Ti  Ti4  1  0.323930  0.248007  0.591155  1
  Ti  Ti5  1  0.149127  0.032674  0.565163  1
  Ti  Ti6  1  0.239919  0.603115  0.594607  1
  Ti  Ti7  1  0.605815  0.260582  0.578088  1
  Ti  Ti8  1  0.287349  0.914808  0.584940  1
  Ti  Ti9  1  0.562159  0.591574  0.567320  1
  Ti  Ti10  1  0.755437  0.370824  0.620408  1
  Ti  Ti11  1  0.746710  0.034347  0.562323  1
  Ti  Ti12  1  0.643020  0.604668  0.640265  1
  Ti  Ti13  1  0.726512  0.143423  0.614526  1
  Ti  Ti14  1  0.618637  -0.073561  0.601653  1
  Ti  Ti15  1  0.707918  0.485668  0.588149  1
  Ti  Ti16  1  0.941690  0.066813  0.594114  1
  Ti  Ti17  1  0.148807  0.750393  0.581360  1
  Ti  Ti18  1  0.934226  0.423932  0.572279  1
  Ti  Ti19  1  0.205592  0.149338  0.697923  1
  Ti  Ti20  1  0.121452  0.718881  0.652067  1
  Ti  Ti21  1  0.192690  0.492361  0.659149  1
  Ti  Ti22  1  0.234034  0.275562  0.657219  1
  Ti  Ti23  1  0.194816  -0.000120  0.650490  1
  Ti  Ti24  1  0.242449  0.618811  0.684666  1
  Ti  Ti25  1  0.419919  0.233186  0.692425  1
  Ti  Ti26  1  0.420627  0.917410  0.657056  1
  Ti  Ti27  1  0.412238  0.571362  0.636580  1
  Ti  Ti28  1  0.622050  0.256411  0.653401  1
  Ti  Ti29  1  0.753795  0.027531  0.653286  1
  Ti  Ti30  1  0.714662  0.660488  0.709287  1
  Ti  Ti31  1  0.703501  0.138475  0.699533  1
  Ti  Ti32  1  0.747229  0.748825  0.638085  1
  Ti  Ti33  1  0.702408  0.488666  0.679794  1
  Ti  Ti34  1  -0.006205  0.078495  0.669304  1
  Ti  Ti35  1  0.913990  0.738886  0.685546  1
  Ti  Ti36  1  -0.031685  0.408367  0.660214  1
  Ti  Ti37  1  0.120354  0.035307  0.731275  1
  Ti  Ti38  1  0.150471  0.770189  0.724664  1
  Ti  Ti39  1  0.155650  0.380011  0.707194  1
  Ti  Ti40  1  0.241090  0.258591  0.750115  1
  Ti  Ti41  1  0.258633  0.911156  0.720639  1
  Ti  Ti42  1  0.269211  0.530054  0.740054  1
  Ti  Ti43  1  0.475249  0.210331  0.774884  1
  Ti  Ti44  1  0.511084  0.886724  0.734116  1
  Ti  Ti45  1  0.508889  0.568160  0.710383  1
  Ti  Ti46  1  0.648616  0.257467  0.734112  1
  Ti  Ti47  1  0.658619  0.879410  0.672196  1
  Ti  Ti48  1  0.667089  0.544232  0.762974  1
  Ti  Ti49  1  0.688998  -0.022814  0.729386  1
  Ti  Ti50  1  0.722627  0.786707  0.736401  1
  Ti  Ti51  1  0.758910  0.367795  0.700702  1
  Ti  Ti52  1  0.861775  0.063322  0.739175  1
  Ti  Ti53  1  0.942978  0.715097  0.762079  1
  Ti  Ti54  1  -0.044003  0.387330  0.749115  1
  Ti  Ti55  1  0.188143  -0.034758  0.799457  1
  Ti  Ti56  1  0.173760  0.651504  0.765813  1
  Ti  Ti57  1  0.157405  0.423607  0.786009  1
  Ti  Ti58  1  0.196070  0.127451  0.783947  1
  Ti  Ti59  1  0.323121  0.860403  0.789418  1
  Ti  Ti60  1  0.246328  0.540389  0.824406  1
  Ti  Ti61  1  0.301269  0.215446  0.829528  1
  Ti  Ti62  1  0.485356  0.853995  0.861156  1
  Ti  Ti63  1  0.460795  0.541626  0.795941  1
  Ti  Ti64  1  0.687926  0.137105  0.787075  1
  Ti  Ti65  1  0.630248  0.881325  0.798693  1
  Ti  Ti66  1  0.635813  0.555158  0.846324  1
  Ti  Ti67  1  0.759672  0.010327  0.810647  1
  Ti  Ti68  1  0.724448  0.678024  0.795584  1
  Ti  Ti69  1  0.726352  0.411067  0.773828  1
  Ti  Ti70  1  0.012561  0.045328  0.809529  1
  Ti  Ti71  1  0.911315  0.698075  0.840769  1
  Ti  Ti72  1  0.878930  0.365066  0.828769  1
  Ti  Ti73  1  0.130191  -0.010619  0.878824  1
  Ti  Ti74  1  0.135278  0.659810  0.849548  1
  Ti  Ti75  1  0.127730  0.323336  0.826196  1
  Ti  Ti76  1  0.191072  0.118518  0.872189  1
  Ti  Ti77  1  0.152453  0.769662  0.811356  1
  Ti  Ti78  1  0.187941  0.431608  0.879011  1
  Ti  Ti79  1  0.390377  0.181777  0.903428  1
  Ti  Ti80  1  0.248997  0.869701  0.867117  1
  Ti  Ti81  1  0.412180  0.514184  0.881971  1
  Ti  Ti82  1  0.574772  0.196820  0.855164  1
  Ti  Ti83  1  0.687031  0.780219  0.853276  1
  Ti  Ti84  1  0.690704  0.427647  0.862374  1
  Ti  Ti85  1  0.685297  -0.063638  0.879372  1
  Ti  Ti86  1  0.735580  0.659250  0.888082  1
  Ti  Ti87  1  0.689807  0.285107  0.812103  1
  Ti  Ti88  1  0.898489  0.018415  0.882519  1
  Ti  Ti89  1  -0.006862  0.681084  0.915097  1
  Ti  Ti90  1  -0.009839  0.354992  0.897126  1
  Ti  Ti91  1  0.190846  0.900527  0.951655  1
  Ti  Ti92  1  0.200927  0.575350  0.907438  1
  Ti  Ti93  1  0.188000  0.269123  0.898910  1
  Ti  Ti94  1  0.230318  0.163856  0.956886  1
  Ti  Ti95  1  0.185711  0.764709  0.907152  1
  Ti  Ti96  1  0.127469  0.363432  0.959418  1
  Ti  Ti97  1  0.622759  0.177697  0.936928  1
  Ti  Ti98  1  0.381400  0.838532  0.942663  1
  Ti  Ti99  1  0.275544  0.488720  0.956630  1
  Ti  Ti100  1  0.696471  0.089163  0.873429  1
  Ti  Ti101  1  0.620201  0.826843  0.930459  1
  Ti  Ti102  1  0.616524  0.508401  0.928784  1
  Ti  Ti103  1  0.762142  0.023380  0.946027  1
  Ti  Ti104  1  0.768624  0.684240  0.959093  1
  Ti  Ti105  1  0.732064  0.304040  0.892389  1
  Ti  Ti106  1  0.085197  0.034885  0.948669  1
  Ti  Ti107  1  0.132430  0.679564  0.972868  1
  Ti  Ti108  1  0.777115  0.368677  0.952698  1
  Nb  Nb109  1  -0.045991  0.236748  0.572923  1
  Nb  Nb110  1  -0.053136  0.888594  0.598014  1
  Nb  Nb111  1  0.933485  0.601322  0.592167  1
  Nb  Nb112  1  0.449935  0.086394  0.586595  1
  Nb  Nb113  1  0.464528  0.754543  0.600458  1
  Nb  Nb114  1  0.433857  0.417904  0.601433  1
  Nb  Nb115  1  -0.049115  0.240124  0.643334  1
  Nb  Nb116  1  -0.046118  0.909535  0.666560  1
  Nb  Nb117  1  -0.053994  0.567692  0.659304  1
  Nb  Nb118  1  0.456962  0.080607  0.656219  1
  Nb  Nb119  1  0.438625  0.742930  0.669332  1
  Nb  Nb120  1  0.456302  0.408265  0.670877  1
  Nb  Nb121  1  -0.051469  0.232635  0.715541  1
  Nb  Nb122  1  0.944318  0.893407  0.739478  1
  Nb  Nb123  1  -0.050834  0.559841  0.731118  1
  Nb  Nb124  1  0.445323  0.061206  0.727348  1
  Nb  Nb125  1  0.448263  0.723472  0.740306  1
  Nb  Nb126  1  0.442817  0.394326  0.742850  1
  Nb  Nb127  1  -0.055315  0.214347  0.786776  1
  Nb  Nb128  1  0.938091  0.867617  0.809460  1
  Nb  Nb129  1  0.943975  0.536256  0.801129  1
  Nb  Nb130  1  0.445741  0.042586  0.797880  1
  Nb  Nb131  1  0.438199  0.704649  0.810715  1
  Nb  Nb132  1  0.440427  0.369931  0.812148  1
  Nb  Nb133  1  0.937697  0.184292  0.857294  1
  Nb  Nb134  1  0.934454  0.849761  0.881389  1
  Nb  Nb135  1  0.932346  0.517082  0.872285  1
  Nb  Nb136  1  0.426858  0.016650  0.868587  1
  Nb  Nb137  1  0.426620  0.682476  0.881394  1
  Nb  Nb138  1  0.435951  0.354696  0.883907  1
  Nb  Nb139  1  0.930643  0.190453  0.927355  1
  Nb  Nb140  1  0.917016  0.848818  0.951040  1
  Nb  Nb141  1  0.936229  0.517894  0.942725  1
  Nb  Nb142  1  0.440945  0.013711  0.938714  1
  Nb  Nb143  1  0.442521  0.665686  0.949831  1
  Nb  Nb144  1  0.448528  0.336618  0.953244  1
