# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.94773788
_cell_length_b   11.50705027
_cell_length_c   47.85187524
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   69.84397302
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti108 Nb36'
_cell_volume   6692.83946078
_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  0.828822  0.890659  0.328190  1
  Ti  Ti2  1  0.339476  0.915594  0.336688  1
  Ti  Ti3  1  0.691185  0.770797  0.351950  1
  Ti  Ti4  1  0.227401  0.755412  0.352241  1
  Ti  Ti5  1  0.523361  0.690729  0.345148  1
  Ti  Ti6  1  0.038217  0.699200  0.338112  1
  Ti  Ti7  1  0.590712  0.361663  0.344190  1
  Ti  Ti8  1  0.082927  0.377916  0.331835  1
  Ti  Ti9  1  0.903454  0.277828  0.336315  1
  Ti  Ti10  1  0.399654  0.286584  0.347943  1
  Ti  Ti11  1  0.753505  0.153003  0.328880  1
  Ti  Ti12  1  0.248526  0.171428  0.340416  1
  Ti  Ti13  1  0.878838  0.772476  0.372061  1
  Ti  Ti14  1  0.387822  0.792128  0.380118  1
  Ti  Ti15  1  0.574937  0.724045  0.402216  1
  Ti  Ti16  1  0.070010  0.729115  0.393021  1
  Ti  Ti17  1  0.508170  0.532629  0.385102  1
  Ti  Ti18  1  0.022321  0.528490  0.374102  1
  Ti  Ti19  1  0.556589  0.269747  0.388884  1
  Ti  Ti20  1  0.062982  0.279737  0.376791  1
  Ti  Ti21  1  0.767101  0.223002  0.377068  1
  Ti  Ti22  1  0.271883  0.235312  0.389528  1
  Ti  Ti23  1  0.770849  1.010917  0.373115  1
  Ti  Ti24  1  0.258992  0.028429  0.384855  1
  Ti  Ti25  1  0.749313  0.714270  0.459031  1
  Ti  Ti26  1  0.206545  0.790849  0.454643  1
  Ti  Ti27  1  0.424270  0.680691  0.429357  1
  Ti  Ti28  1  0.936286  0.647970  0.419639  1
  Ti  Ti29  1  0.510450  0.388064  0.430064  1
  Ti  Ti30  1  0.020422  0.398979  0.421085  1
  Ti  Ti31  1  0.408738  0.243541  0.426861  1
  Ti  Ti32  1  0.922601  0.228019  0.419912  1
  Ti  Ti33  1  0.713332  0.214515  0.425260  1
  Ti  Ti34  1  0.133530  0.178276  0.421163  1
  Ti  Ti35  1  0.742374  0.768334  0.406742  1
  Ti  Ti36  1  0.232013  0.826460  0.408415  1
  Ti  Ti37  1  0.551863  0.750834  0.462550  1
  Ti  Ti38  1  0.050014  0.711660  0.458900  1
  Ti  Ti39  1  0.383179  0.555304  0.463147  1
  Ti  Ti40  1  0.932089  0.548693  0.462738  1
  Ti  Ti41  1  0.418653  0.328906  0.476051  1
  Ti  Ti42  1  0.946184  0.322203  0.465990  1
  Ti  Ti43  1  0.480800  0.126203  0.501661  1
  Ti  Ti44  1  0.853970  0.181926  0.476403  1
  Ti  Ti45  1  0.577343  0.172089  0.458701  1
  Ti  Ti46  1  0.050330  0.082026  0.461970  1
  Ti  Ti47  1  0.624297  0.920124  0.485038  1
  Ti  Ti48  1  0.151763  0.754523  0.501655  1
  Ti  Ti49  1  0.316818  0.531116  0.507493  1
  Ti  Ti50  1  0.831721  0.545448  0.503305  1
  Ti  Ti51  1  0.373339  0.316810  0.527759  1
  Ti  Ti52  1  0.871847  0.345322  0.515944  1
  Ti  Ti53  1  0.365123  0.100462  0.540351  1
  Ti  Ti54  1  0.906713  0.129372  0.532879  1
  Ti  Ti55  1  0.232245  0.948156  0.519478  1
  Ti  Ti56  1  0.791323  0.994911  0.510024  1
  Ti  Ti57  1  0.463017  0.901234  0.507525  1
  Ti  Ti58  1  0.013943  0.963653  0.500653  1
  Ti  Ti59  1  0.363506  0.748011  0.487960  1
  Ti  Ti60  1  0.893982  0.754340  0.491749  1
  Ti  Ti61  1  0.291048  0.302876  0.571239  1
  Ti  Ti62  1  0.814278  0.328354  0.563003  1
  Ti  Ti63  1  0.197970  0.107828  0.569725  1
  Ti  Ti64  1  0.726222  0.117122  0.564352  1
  Ti  Ti65  1  0.106678  0.944407  0.556038  1
  Ti  Ti66  1  0.624402  0.975064  0.538428  1
  Ti  Ti67  1  0.179344  0.717597  0.581050  1
  Ti  Ti68  1  0.678994  0.762474  0.572195  1
  Ti  Ti69  1  0.278979  0.720167  0.538750  1
  Ti  Ti70  1  0.720985  0.747227  0.518393  1
  Ti  Ti71  1  0.289017  0.521171  0.558039  1
  Ti  Ti72  1  0.779842  0.552779  0.555323  1
  Ti  Ti73  1  0.318552  0.169519  0.606580  1
  Ti  Ti74  1  0.803795  0.198061  0.602698  1
  Ti  Ti75  1  -0.006489  0.136810  0.579807  1
  Ti  Ti76  1  0.518685  0.104109  0.573899  1
  Ti  Ti77  1  0.015249  0.981476  0.613480  1
  Ti  Ti78  1  0.510678  0.998008  0.615555  1
  Ti  Ti79  1  0.063138  0.705594  0.617816  1
  Ti  Ti80  1  0.581032  0.660773  0.610864  1
  Ti  Ti81  1  0.358172  0.599930  0.605654  1
  Ti  Ti82  1  0.801628  0.610929  0.607498  1
  Ti  Ti83  1  0.201907  0.491965  0.603540  1
  Ti  Ti84  1  0.702400  0.461253  0.600457  1
  Ti  Ti85  1  0.146441  0.125371  0.624971  1
  Ti  Ti86  1  0.652225  0.118643  0.624372  1
  Ti  Ti87  1  0.845227  0.081939  0.647499  1
  Ti  Ti88  1  0.344613  0.066512  0.652459  1
  Ti  Ti89  1  -0.022457  0.853711  0.656433  1
  Ti  Ti90  1  0.496875  0.827234  0.651451  1
  Ti  Ti91  1  -0.024348  0.611886  0.646687  1
  Ti  Ti92  1  0.482023  0.599789  0.649173  1
  Ti  Ti93  1  0.211325  0.570751  0.649243  1
  Ti  Ti94  1  0.692478  0.566353  0.652072  1
  Ti  Ti95  1  0.200188  0.322872  0.643343  1
  Ti  Ti96  1  0.691319  0.328025  0.646834  1
  Ti  Ti97  1  0.031577  0.067692  0.667193  1
  Ti  Ti98  1  0.533736  0.056798  0.667113  1
  Ti  Ti99  1  0.897551  0.987666  0.699258  1
  Ti  Ti100  1  0.407494  0.969095  0.698930  1
  Ti  Ti101  1  -0.013462  0.714392  0.697663  1
  Ti  Ti102  1  0.494325  0.715467  0.697782  1
  Ti  Ti103  1  0.870522  0.557456  0.690950  1
  Ti  Ti104  1  0.376296  0.569534  0.695237  1
  Ti  Ti105  1  0.113319  0.489162  0.685528  1
  Ti  Ti106  1  0.614188  0.478220  0.692075  1
  Ti  Ti107  1  0.192515  0.162954  0.684038  1
  Ti  Ti108  1  0.696317  0.150353  0.683141  1
  Nb  Nb109  1  0.539818  0.028372  0.353110  1
  Nb  Nb110  1  0.048944  0.017979  0.342839  1
  Nb  Nb111  1  0.793505  0.502464  0.365354  1
  Nb  Nb112  1  0.280885  0.509547  0.377484  1
  Nb  Nb113  1  0.552439  1.001954  0.399798  1
  Nb  Nb114  1  0.015290  1.000127  0.387583  1
  Nb  Nb115  1  0.755435  0.476385  0.409569  1
  Nb  Nb116  1  0.228689  0.504014  0.421233  1
  Nb  Nb117  1  0.429225  0.981954  0.433092  1
  Nb  Nb118  1  0.933852  0.946774  0.429003  1
  Nb  Nb119  1  0.685333  0.464260  0.453921  1
  Nb  Nb120  1  0.186964  0.400877  0.462538  1
  Nb  Nb121  1  0.285481  0.046961  0.463815  1
  Nb  Nb122  1  0.762754  0.962716  0.442757  1
  Nb  Nb123  1  0.602962  0.504468  0.497604  1
  Nb  Nb124  1  0.112312  0.473217  0.508422  1
  Nb  Nb125  1  0.011646  0.619674  0.544026  1
  Nb  Nb126  1  0.521390  0.652834  0.537559  1
  Nb  Nb127  1  0.642688  0.290662  0.508477  1
  Nb  Nb128  1  0.184047  0.221874  0.490977  1
  Nb  Nb129  1  0.090131  0.305707  0.532844  1
  Nb  Nb130  1  0.563124  0.435077  0.543264  1
  Nb  Nb131  1  0.444935  0.827900  0.567276  1
  Nb  Nb132  1  0.936361  0.822690  0.556941  1
  Nb  Nb133  1  0.028973  0.442437  0.572211  1
  Nb  Nb134  1  0.524379  0.352246  0.583662  1
  Nb  Nb135  1  0.315773  0.879258  0.601428  1
  Nb  Nb136  1  0.825637  0.879468  0.594377  1
  Nb  Nb137  1  -0.015375  0.366195  0.615746  1
  Nb  Nb138  1  0.462907  0.345853  0.629007  1
  Nb  Nb139  1  0.244434  0.842644  0.643106  1
  Nb  Nb140  1  0.744553  0.852502  0.637494  1
  Nb  Nb141  1  0.920684  0.325995  0.657071  1
  Nb  Nb142  1  0.415452  0.316154  0.672500  1
  Nb  Nb143  1  0.202015  0.823097  0.687090  1
  Nb  Nb144  1  0.711528  0.816326  0.681865  1
