# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43196026
_cell_length_b   10.62815390
_cell_length_c   42.56109259
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.39883896
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti48 Nb16'
_cell_volume   2850.03341895
_cell_formula_units_Z   16
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  0.199415  0.225782  0.397520  1
  Ti  Ti2  1  0.666263  0.058866  0.461639  1
  Ti  Ti3  1  0.551185  -0.004760  0.402967  1
  Ti  Ti4  1  0.734628  0.714942  0.395239  1
  Ti  Ti5  1  0.415331  0.631724  0.408330  1
  Ti  Ti6  1  0.080722  0.493791  0.399555  1
  Ti  Ti7  1  0.278647  0.104467  0.444944  1
  Ti  Ti8  1  0.431844  -0.008507  0.498097  1
  Ti  Ti9  1  0.532537  0.830534  0.449052  1
  Ti  Ti10  1  0.785270  0.581872  0.445298  1
  Ti  Ti11  1  0.184348  0.548864  0.451106  1
  Ti  Ti12  1  0.059560  0.330351  0.453915  1
  Ti  Ti13  1  0.025630  0.118134  0.486866  1
  Ti  Ti14  1  0.184921  -0.004864  0.540109  1
  Ti  Ti15  1  0.488533  0.631373  0.479977  1
  Ti  Ti16  1  0.625708  0.530817  0.533378  1
  Ti  Ti17  1  0.971188  0.510163  0.500770  1
  Ti  Ti18  1  0.899996  0.302568  0.518800  1
  Ti  Ti19  1  0.780097  0.079455  0.528339  1
  Ti  Ti20  1  0.210055  0.823554  0.581155  1
  Ti  Ti21  1  0.363495  0.772750  0.521967  1
  Ti  Ti22  1  0.242364  0.588160  0.547923  1
  Ti  Ti23  1  0.933007  0.463678  0.566875  1
  Ti  Ti24  1  0.785393  0.260328  0.575416  1
  Ti  Ti25  1  0.892395  0.026656  0.583610  1
  Ti  Ti26  1  0.080599  0.865338  0.632527  1
  Ti  Ti27  1  0.163332  0.582889  0.603493  1
  Ti  Ti28  1  0.920073  0.438018  0.625515  1
  Ti  Ti29  1  0.529266  0.454269  0.590833  1
  Ti  Ti30  1  0.649019  0.286436  0.635274  1
  Ti  Ti31  1  0.674330  0.034356  0.628052  1
  Ti  Ti32  1  0.794554  0.884510  0.672785  1
  Ti  Ti33  1  0.046809  0.660803  0.659034  1
  Ti  Ti34  1  -0.018193  0.460810  0.688046  1
  Ti  Ti35  1  0.307374  0.411001  0.648881  1
  Ti  Ti36  1  0.519974  0.134328  0.682298  1
  Ti  Ti37  1  0.402542  0.924762  0.661346  1
  Ti  Ti38  1  0.535733  0.900011  0.716858  1
  Ti  Ti39  1  0.877651  0.694704  0.715350  1
  Ti  Ti40  1  0.645650  0.345596  0.695269  1
  Ti  Ti41  1  0.287888  0.330674  0.714161  1
  Ti  Ti42  1  0.428485  0.117622  0.742544  1
  Ti  Ti43  1  0.144985  0.845023  0.700995  1
  Ti  Ti44  1  0.793631  0.783029  0.765417  1
  Ti  Ti45  1  0.901496  0.449444  0.745540  1
  Ti  Ti46  1  0.598195  0.315927  0.760553  1
  Ti  Ti47  1  0.201266  0.292356  0.775442  1
  Ti  Ti48  1  0.377704  0.913477  0.770625  1
  Nb  Nb49  1  0.670846  0.319000  0.401837  1
  Nb  Nb50  1  0.077279  0.882562  0.423346  1
  Nb  Nb51  1  0.598529  0.335492  0.451650  1
  Nb  Nb52  1  0.007762  0.817830  0.471430  1
  Nb  Nb53  1  0.431106  0.333834  0.499506  1
  Nb  Nb54  1  0.861539  0.785502  0.520072  1
  Nb  Nb55  1  0.340887  0.258706  0.546507  1
  Nb  Nb56  1  0.710234  0.791369  0.569487  1
  Nb  Nb57  1  0.283133  0.170405  0.592692  1
  Nb  Nb58  1  0.630294  0.709257  0.615635  1
  Nb  Nb59  1  0.121698  0.170007  0.641040  1
  Nb  Nb60  1  0.541851  0.622828  0.661275  1
  Nb  Nb61  1  0.004117  0.130753  0.691984  1
  Nb  Nb62  1  0.423681  0.604276  0.711981  1
  Nb  Nb63  1  0.918206  0.073500  0.739687  1
  Nb  Nb64  1  0.334161  0.609087  0.761442  1
