# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64132297
_cell_length_b   33.69748063
_cell_length_c   32.14811374
_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   6111.30406697
_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  0.407357  0.715756  0.569379  1
  Ti  Ti2  1  0.441951  0.025799  0.540572  1
  Ti  Ti3  1  0.482194  0.368486  0.578279  1
  Ti  Ti4  1  0.914226  0.668780  0.562852  1
  Ti  Ti5  1  0.659695  0.022031  0.616509  1
  Ti  Ti6  1  -0.004205  0.352632  0.581903  1
  Ti  Ti7  1  0.920067  0.576420  0.531014  1
  Ti  Ti8  1  0.939705  0.010004  0.548443  1
  Ti  Ti9  1  0.873494  0.285822  0.577120  1
  Ti  Ti10  1  0.164949  0.522468  0.577359  1
  Ti  Ti11  1  0.927968  0.874815  0.568849  1
  Ti  Ti12  1  0.857506  0.206792  0.544930  1
  Ti  Ti13  1  0.666609  0.522572  0.572263  1
  Ti  Ti14  1  0.655927  0.851587  0.630194  1
  Ti  Ti15  1  0.437560  0.170091  0.583701  1
  Ti  Ti16  1  0.416896  0.452783  0.562074  1
  Ti  Ti17  1  0.394752  0.835233  0.557150  1
  Ti  Ti18  1  0.456632  0.086528  0.579724  1
  Ti  Ti19  1  0.397632  0.696630  0.636993  1
  Ti  Ti20  1  0.217798  0.021621  0.616168  1
  Ti  Ti21  1  0.259991  0.348728  0.654143  1
  Ti  Ti22  1  0.913639  0.663361  0.634865  1
  Ti  Ti23  1  0.933442  -0.006628  0.671482  1
  Ti  Ti24  1  0.752076  0.341975  0.647619  1
  Ti  Ti25  1  0.908028  0.584815  0.609600  1
  Ti  Ti26  1  0.934812  -0.042518  0.602613  1
  Ti  Ti27  1  0.925722  0.276071  0.659959  1
  Ti  Ti28  1  0.903689  0.529073  0.652024  1
  Ti  Ti29  1  0.137243  0.852852  0.631214  1
  Ti  Ti30  1  0.881559  0.206077  0.614090  1
  Ti  Ti31  1  0.431167  0.498170  0.637443  1
  Ti  Ti32  1  0.353113  0.826669  0.694632  1
  Ti  Ti33  1  0.502152  0.162554  0.655777  1
  Ti  Ti34  1  0.411725  0.414823  0.639008  1
  Ti  Ti35  1  0.409654  0.792988  0.617361  1
  Ti  Ti36  1  0.441542  0.085365  0.662840  1
  Ti  Ti37  1  0.632444  0.670496  0.699884  1
  Ti  Ti38  1  0.433621  0.017047  0.687946  1
  Ti  Ti39  1  0.514160  0.330047  0.726305  1
  Ti  Ti40  1  0.176290  0.667011  0.703936  1
  Ti  Ti41  1  0.937529  -0.031914  0.735467  1
  Ti  Ti42  1  0.000976  0.322901  0.718842  1
  Ti  Ti43  1  0.910099  0.607595  0.693713  1
  Ti  Ti44  1  0.930885  0.909752  0.666956  1
  Ti  Ti45  1  -0.050787  0.251688  0.737029  1
  Ti  Ti46  1  0.922919  0.514058  0.721801  1
  Ti  Ti47  1  0.853538  0.839282  0.698263  1
  Ti  Ti48  1  0.021559  0.192802  0.675948  1
  Ti  Ti49  1  0.374773  0.476155  0.704199  1
  Ti  Ti50  1  0.549911  0.802671  0.756751  1
  Ti  Ti51  1  0.334806  0.146787  0.723585  1
  Ti  Ti52  1  0.409985  0.394563  0.717674  1
  Ti  Ti53  1  0.431892  0.754927  0.685105  1
  Ti  Ti54  1  0.450524  0.079393  0.746526  1
  Ti  Ti55  1  0.384217  0.648084  0.772758  1
  Ti  Ti56  1  0.478006  0.002417  0.757827  1
  Ti  Ti57  1  0.206423  0.304041  0.787899  1
  Ti  Ti58  1  0.871100  0.641233  0.766190  1
  Ti  Ti59  1  0.932677  -0.046712  0.805474  1
  Ti  Ti60  1  0.756417  0.300095  0.791801  1
  Ti  Ti61  1  -0.029612  0.576707  0.775545  1
  Ti  Ti62  1  0.931612  0.890738  0.746455  1
  Ti  Ti63  1  -0.047279  0.216740  0.806512  1
  Ti  Ti64  1  0.003543  0.494859  0.789454  1
  Ti  Ti65  1  0.049630  0.823820  0.769394  1
  Ti  Ti66  1  0.835479  0.168722  0.734891  1
  Ti  Ti67  1  0.459125  0.456937  0.771779  1
  Ti  Ti68  1  0.371819  0.777518  0.815353  1
  Ti  Ti69  1  0.534451  0.131450  0.793891  1
  Ti  Ti70  1  0.474046  0.362838  0.799054  1
  Ti  Ti71  1  0.439772  0.719153  0.753136  1
  Ti  Ti72  1  0.457189  0.061053  0.826181  1
  Ti  Ti73  1  0.633260  0.628555  0.845013  1
  Ti  Ti74  1  0.428251  -0.022669  0.821404  1
  Ti  Ti75  1  0.472395  0.307002  0.856968  1
  Ti  Ti76  1  0.127824  0.622835  0.838656  1
  Ti  Ti77  1  0.154655  -0.051665  0.877194  1
  Ti  Ti78  1  -0.011645  0.274246  0.855333  1
  Ti  Ti79  1  -0.035673  0.557007  0.853952  1
  Ti  Ti80  1  0.937409  0.884782  0.830167  1
  Ti  Ti81  1  -0.022163  0.178429  0.874737  1
  Ti  Ti82  1  -0.050977  0.472841  0.856051  1
  Ti  Ti83  1  0.876556  0.807768  0.837009  1
  Ti  Ti84  1  0.031425  0.144736  0.797510  1
  Ti  Ti85  1  0.480663  0.441178  0.841326  1
  Ti  Ti86  1  0.490125  0.764423  0.878456  1
  Ti  Ti87  1  0.247623  0.118092  0.860605  1
  Ti  Ti88  1  0.474913  0.385098  0.883443  1
  Ti  Ti89  1  0.454202  0.694272  0.830580  1
  Ti  Ti90  1  0.450252  0.012742  0.890286  1
  Ti  Ti91  1  0.385597  0.617614  0.911485  1
  Ti  Ti92  1  0.711845  -0.051381  0.876235  1
  Ti  Ti93  1  0.466746  0.301732  0.929102  1
  Ti  Ti94  1  0.899101  0.602037  0.914781  1
  Ti  Ti95  1  0.929681  -0.055289  0.952372  1
  Ti  Ti96  1  -0.016506  0.254673  0.922813  1
  Ti  Ti97  1  -0.038671  0.517823  0.930693  1
  Ti  Ti98  1  0.919366  0.883876  0.913293  1
  Ti  Ti99  1  -0.004263  0.135469  0.934711  1
  Ti  Ti100  1  0.718042  0.447796  0.920889  1
  Ti  Ti101  1  0.936503  0.800251  0.909166  1
  Ti  Ti102  1  0.731854  0.119380  0.862200  1
  Ti  Ti103  1  0.221979  0.447721  0.915976  1
  Ti  Ti104  1  0.514048  0.763310  0.947582  1
  Ti  Ti105  1  0.457101  0.095409  0.922813  1
  Ti  Ti106  1  0.462989  0.393773  0.962030  1
  Ti  Ti107  1  0.496886  0.684816  0.912644  1
  Ti  Ti108  1  0.433643  -0.039738  0.944607  1
  Nb  Nb109  1  0.926188  0.442300  0.591129  1
  Nb  Nb110  1  0.903919  0.770247  0.574346  1
  Nb  Nb111  1  -0.040257  0.106670  0.583331  1
  Nb  Nb112  1  0.414838  0.613303  0.565761  1
  Nb  Nb113  1  0.434759  0.933473  0.566954  1
  Nb  Nb114  1  0.374631  0.268343  0.577531  1
  Nb  Nb115  1  0.899475  0.432051  0.659397  1
  Nb  Nb116  1  0.910646  0.760608  0.641682  1
  Nb  Nb117  1  -0.058767  0.098135  0.652058  1
  Nb  Nb118  1  0.410572  0.601803  0.632995  1
  Nb  Nb119  1  0.435363  0.933152  0.636296  1
  Nb  Nb120  1  0.422204  0.263606  0.645941  1
  Nb  Nb121  1  0.909000  0.411675  0.727455  1
  Nb  Nb122  1  0.940239  0.748374  0.711324  1
  Nb  Nb123  1  -0.057512  0.075351  0.720821  1
  Nb  Nb124  1  0.405927  0.576347  0.698516  1
  Nb  Nb125  1  0.425681  0.920947  0.706244  1
  Nb  Nb126  1  0.450433  0.242586  0.714033  1
  Nb  Nb127  1  -0.022341  0.395088  0.794320  1
  Nb  Nb128  1  0.937045  0.728251  0.779524  1
  Nb  Nb129  1  -0.036462  0.050060  0.786500  1
  Nb  Nb130  1  0.471884  0.559325  0.765116  1
  Nb  Nb131  1  0.440102  0.895633  0.772018  1
  Nb  Nb132  1  0.445130  0.222575  0.782109  1
  Nb  Nb133  1  -0.026739  0.369082  0.859341  1
  Nb  Nb134  1  -0.041544  0.707245  0.847780  1
  Nb  Nb135  1  -0.050080  0.037288  0.856341  1
  Nb  Nb136  1  0.476045  0.538959  0.833234  1
  Nb  Nb137  1  0.436557  0.872284  0.840625  1
  Nb  Nb138  1  0.475699  0.209688  0.851535  1
  Nb  Nb139  1  -0.032818  0.357132  0.926688  1
  Nb  Nb140  1  -0.004270  0.701742  0.916608  1
  Nb  Nb141  1  -0.049591  0.036978  0.925656  1
  Nb  Nb142  1  0.451821  0.528083  0.901353  1
  Nb  Nb143  1  0.416749  0.863636  0.909343  1
  Nb  Nb144  1  0.486409  0.200165  0.918870  1
