# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72294465
_cell_length_b   12.28018065
_cell_length_c   46.64089670
_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   'Ti54 Nb18'
_cell_volume   3277.86597865
_cell_formula_units_Z   18
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  0.508108  0.227598  0.415270  1
  Ti  Ti2  1  0.239223  0.119935  0.448555  1
  Ti  Ti3  1  0.249279  0.258702  0.347522  1
  Ti  Ti4  1  0.709130  0.239868  0.361801  1
  Ti  Ti5  1  0.064838  0.190581  0.395155  1
  Ti  Ti6  1  0.823993  0.097041  0.438947  1
  Ti  Ti7  1  -0.028847  1.077243  0.342431  1
  Ti  Ti8  1  -0.039593  0.999952  0.394682  1
  Ti  Ti9  1  -0.049200  0.866809  0.438333  1
  Ti  Ti10  1  0.742811  0.653063  0.443530  1
  Ti  Ti11  1  -0.030546  0.824554  0.352887  1
  Ti  Ti12  1  -0.047055  0.749521  0.397714  1
  Ti  Ti13  1  0.162263  0.652389  0.443699  1
  Ti  Ti14  1  0.446103  0.686972  0.350773  1
  Ti  Ti15  1  0.452943  0.659694  0.398250  1
  Ti  Ti16  1  0.442182  0.389551  0.385654  1
  Ti  Ti17  1  0.453386  0.501548  0.432487  1
  Ti  Ti18  1  0.457269  0.458987  0.334732  1
  Ti  Ti19  1  0.426168  1.017979  0.522624  1
  Ti  Ti20  1  0.536311  0.908233  0.564668  1
  Ti  Ti21  1  0.543329  0.113947  0.483552  1
  Ti  Ti22  1  -0.034126  0.986760  0.484058  1
  Ti  Ti23  1  -0.053584  0.887154  0.532499  1
  Ti  Ti24  1  -0.024451  0.785635  0.578107  1
  Ti  Ti25  1  -0.053671  0.761800  0.489364  1
  Ti  Ti26  1  -0.050333  0.629138  0.538097  1
  Ti  Ti27  1  -0.025841  0.463203  0.571345  1
  Ti  Ti28  1  0.271580  0.319314  0.577063  1
  Ti  Ti29  1  -0.043183  0.562765  0.489461  1
  Ti  Ti30  1  0.686751  0.447462  0.527904  1
  Ti  Ti31  1  0.684092  0.319167  0.577211  1
  Ti  Ti32  1  0.459795  0.524030  0.482446  1
  Ti  Ti33  1  0.236535  0.449330  0.527708  1
  Ti  Ti34  1  0.469828  0.268714  0.526664  1
  Ti  Ti35  1  0.483522  0.119992  0.571149  1
  Ti  Ti36  1  0.457423  0.317211  0.467238  1
  Ti  Ti37  1  0.467362  0.670807  0.668928  1
  Ti  Ti38  1  0.198485  0.594338  0.711530  1
  Ti  Ti39  1  0.226042  0.757919  0.623899  1
  Ti  Ti40  1  0.723715  0.760024  0.622563  1
  Ti  Ti41  1  -0.034777  0.652421  0.664418  1
  Ti  Ti42  1  0.732571  0.593903  0.711653  1
  Ti  Ti43  1  -0.023158  0.576932  0.616281  1
  Ti  Ti44  1  -0.032461  0.457369  0.670361  1
  Ti  Ti45  1  -0.037655  0.400625  0.725228  1
  Ti  Ti46  1  -0.036883  0.170627  0.709245  1
  Ti  Ti47  1  -0.022945  0.331283  0.619486  1
  Ti  Ti48  1  -0.037895  0.225800  0.662977  1
  Ti  Ti49  1  0.465639  1.049173  0.708226  1
  Ti  Ti50  1  0.487831  0.195266  0.620033  1
  Ti  Ti51  1  0.465174  0.092554  0.661734  1
  Ti  Ti52  1  0.465968  0.865062  0.664903  1
  Ti  Ti53  1  0.465666  0.773586  0.717251  1
  Ti  Ti54  1  0.464222  0.931716  0.611220  1
  Nb  Nb55  1  -0.040091  0.451534  0.403659  1
  Nb  Nb56  1  -0.049807  0.368741  0.447411  1
  Nb  Nb57  1  -0.052777  0.520558  0.360655  1
  Nb  Nb58  1  0.448049  0.864010  0.455285  1
  Nb  Nb59  1  0.467348  0.984747  0.364907  1
  Nb  Nb60  1  0.455512  0.935050  0.409530  1
  Nb  Nb61  1  -0.028384  0.176120  0.530034  1
  Nb  Nb62  1  -0.013810  0.092395  0.574135  1
  Nb  Nb63  1  -0.028470  0.290819  0.491634  1
  Nb  Nb64  1  0.475827  0.594809  0.582932  1
  Nb  Nb65  1  0.449543  0.770871  0.497499  1
  Nb  Nb66  1  0.445780  0.690871  0.541952  1
  Nb  Nb67  1  -0.038483  0.933195  0.661841  1
  Nb  Nb68  1  -0.033227  0.873331  0.705991  1
  Nb  Nb69  1  -0.020402  1.028652  0.619215  1
  Nb  Nb70  1  0.462474  0.338137  0.708565  1
  Nb  Nb71  1  0.476693  0.493603  0.623556  1
  Nb  Nb72  1  0.466927  0.391478  0.663879  1
