# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.65949749
_cell_length_b   11.28486036
_cell_length_c   30.91623043
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   83.32783678
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti84 Nb28'
_cell_volume   4386.79968335
_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  0.556279  0.068111  0.555282  1
  Ti  Ti2  1  0.056908  0.115980  0.563545  1
  Ti  Ti3  1  0.439044  0.019756  0.619894  1
  Ti  Ti4  1  -0.072784  0.000461  0.608411  1
  Ti  Ti5  1  0.281409  -0.045273  0.563147  1
  Ti  Ti6  1  0.753011  0.925780  0.578822  1
  Ti  Ti7  1  0.326266  0.585162  0.558746  1
  Ti  Ti8  1  -0.034640  0.455662  0.542237  1
  Ti  Ti9  1  0.786674  0.589347  0.558295  1
  Ti  Ti10  1  0.141159  0.467308  0.657955  1
  Ti  Ti11  1  0.530247  0.430757  0.552839  1
  Ti  Ti12  1  0.151550  0.499789  0.571594  1
  Ti  Ti13  1  0.624622  0.001165  0.638327  1
  Ti  Ti14  1  0.145588  -0.019505  0.625532  1
  Ti  Ti15  1  0.326492  0.922694  0.670665  1
  Ti  Ti16  1  0.815333  0.914537  0.668108  1
  Ti  Ti17  1  0.258683  0.786387  0.611385  1
  Ti  Ti18  1  0.760310  0.728171  0.627339  1
  Ti  Ti19  1  0.438853  0.449389  0.619775  1
  Ti  Ti20  1  0.865363  0.500270  0.631336  1
  Ti  Ti21  1  0.660632  0.503453  0.614204  1
  Ti  Ti22  1  -0.001565  0.366289  0.691441  1
  Ti  Ti23  1  0.534221  0.231982  0.609126  1
  Ti  Ti24  1  0.022408  0.351097  0.604269  1
  Ti  Ti25  1  0.507136  -0.032368  0.709223  1
  Ti  Ti26  1  0.010748  -0.022098  0.687511  1
  Ti  Ti27  1  0.192448  0.825652  0.699586  1
  Ti  Ti28  1  0.673995  0.816582  0.704012  1
  Ti  Ti29  1  0.274296  0.586234  0.639555  1
  Ti  Ti30  1  0.729555  0.571508  0.690880  1
  Ti  Ti31  1  0.347658  0.411648  0.700722  1
  Ti  Ti32  1  0.657261  0.443550  0.750203  1
  Ti  Ti33  1  0.561729  0.393142  0.675855  1
  Ti  Ti34  1  0.836096  0.392686  0.728643  1
  Ti  Ti35  1  0.483933  0.181941  0.685665  1
  Ti  Ti36  1  0.012127  0.166230  0.647394  1
  Ti  Ti37  1  0.354609  0.892415  0.756588  1
  Ti  Ti38  1  -0.029931  0.940086  0.758977  1
  Ti  Ti39  1  0.165626  0.798409  0.780151  1
  Ti  Ti40  1  0.782189  0.863195  0.759899  1
  Ti  Ti41  1  0.219366  0.601004  0.723592  1
  Ti  Ti42  1  0.681517  0.669914  0.774929  1
  Ti  Ti43  1  0.149835  0.423152  0.745113  1
  Ti  Ti44  1  0.637000  0.472575  0.826933  1
  Ti  Ti45  1  0.503018  0.319742  0.751099  1
  Ti  Ti46  1  -0.015972  0.314874  0.786440  1
  Ti  Ti47  1  0.435186  0.105811  0.767403  1
  Ti  Ti48  1  -0.045177  0.166919  0.734171  1
  Ti  Ti49  1  0.395530  0.940110  0.832880  1
  Ti  Ti50  1  0.919330  0.878114  0.826970  1
  Ti  Ti51  1  0.080880  0.741226  0.854260  1
  Ti  Ti52  1  0.560981  0.850062  0.786334  1
  Ti  Ti53  1  0.155371  0.583653  0.807248  1
  Ti  Ti54  1  0.607132  0.693412  0.860738  1
  Ti  Ti55  1  0.159880  0.369515  0.825446  1
  Ti  Ti56  1  0.507870  0.317610  0.836263  1
  Ti  Ti57  1  0.332538  0.337292  0.782392  1
  Ti  Ti58  1  0.787894  0.321404  0.814537  1
  Ti  Ti59  1  0.363968  0.183936  0.844828  1
  Ti  Ti60  1  0.900268  0.120844  0.818654  1
  Ti  Ti61  1  0.265470  0.812101  0.867658  1
  Ti  Ti62  1  0.745856  0.812641  0.843352  1
  Ti  Ti63  1  0.917425  0.793594  0.906289  1
  Ti  Ti64  1  0.453967  0.798212  0.893088  1
  Ti  Ti65  1  0.096112  0.515730  0.892646  1
  Ti  Ti66  1  0.588305  0.504024  0.908444  1
  Ti  Ti67  1  0.019276  0.306073  0.872786  1
  Ti  Ti68  1  0.444368  0.265820  0.916319  1
  Ti  Ti69  1  0.226240  0.281357  0.896659  1
  Ti  Ti70  1  0.657404  0.306126  0.890064  1
  Ti  Ti71  1  0.327921  0.054974  0.909836  1
  Ti  Ti72  1  0.836140  0.000774  0.891882  1
  Ti  Ti73  1  0.131590  0.723979  0.929692  1
  Ti  Ti74  1  0.722126  0.785616  0.927487  1
  Ti  Ti75  1  -0.017175  0.738743  0.983884  1
  Ti  Ti76  1  0.555486  0.690174  0.954342  1
  Ti  Ti77  1  0.081516  0.530197  0.978735  1
  Ti  Ti78  1  0.594311  0.335518  0.967315  1
  Ti  Ti79  1  0.850465  0.228053  0.890607  1
  Ti  Ti80  1  0.287308  0.208212  0.971174  1
  Ti  Ti81  1  0.077443  0.323805  0.951936  1
  Ti  Ti82  1  0.786492  0.178118  0.958869  1
  Ti  Ti83  1  0.315186  0.843740  0.949431  1
  Ti  Ti84  1  0.823955  0.918899  0.973277  1
  Nb  Nb85  1  0.289183  0.259145  0.559752  1
  Nb  Nb86  1  0.778649  0.241437  0.555350  1
  Nb  Nb87  1  0.528733  0.759971  0.562886  1
  Nb  Nb88  1  0.026394  0.768854  0.558732  1
  Nb  Nb89  1  0.277468  0.236653  0.629454  1
  Nb  Nb90  1  0.775341  0.256774  0.625019  1
  Nb  Nb91  1  0.514014  0.742025  0.632545  1
  Nb  Nb92  1  0.014009  0.713261  0.625911  1
  Nb  Nb93  1  0.231253  0.173707  0.695338  1
  Nb  Nb94  1  0.744396  0.174562  0.689736  1
  Nb  Nb95  1  0.472679  0.659542  0.695606  1
  Nb  Nb96  1  -0.021603  0.691202  0.696662  1
  Nb  Nb97  1  0.193727  0.115590  0.762295  1
  Nb  Nb98  1  0.703828  0.123489  0.757427  1
  Nb  Nb99  1  0.429655  0.633364  0.765030  1
  Nb  Nb100  1  -0.064540  0.620039  0.760265  1
  Nb  Nb101  1  0.141835  0.054453  0.827216  1
  Nb  Nb102  1  0.640043  0.074816  0.821491  1
  Nb  Nb103  1  0.384746  0.570706  0.830394  1
  Nb  Nb104  1  0.886150  0.562686  0.826267  1
  Nb  Nb105  1  0.085054  0.024585  0.894855  1
  Nb  Nb106  1  0.594841  0.028044  0.889356  1
  Nb  Nb107  1  0.336082  0.511501  0.896465  1
  Nb  Nb108  1  0.851386  0.530332  0.896278  1
  Nb  Nb109  1  0.065481  0.023341  0.964054  1
  Nb  Nb110  1  0.551053  0.018665  0.957644  1
  Nb  Nb111  1  0.335821  0.524299  0.966253  1
  Nb  Nb112  1  0.816134  0.510029  0.964258  1
