# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.34904716
_cell_length_b   19.42900823
_cell_length_c   66.31090681
_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   3026.40701059
_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  0.589623  0.752318  0.228603  1
  Ti  Ti2  1  0.700364  0.257082  0.322342  1
  Ti  Ti3  1  0.571785  0.506874  0.262578  1
  Ti  Ti4  1  0.805902  0.652190  0.259044  1
  Ti  Ti5  1  0.858256  0.150270  0.351575  1
  Ti  Ti6  1  0.925139  0.393986  0.311605  1
  Ti  Ti7  1  0.267144  0.709471  0.290451  1
  Ti  Ti8  1  0.613586  0.913221  0.227363  1
  Ti  Ti9  1  0.329090  0.472894  0.339569  1
  Ti  Ti10  1  0.800646  0.757394  0.322493  1
  Ti  Ti11  1  0.930104  0.006841  0.262332  1
  Ti  Ti12  1  0.912135  0.252482  0.228463  1
  Ti  Ti13  1  0.576152  0.893909  0.311662  1
  Ti  Ti14  1  0.696002  0.152214  0.258847  1
  Ti  Ti15  1  0.638468  0.650837  0.351680  1
  Ti  Ti16  1  1.178523  -0.026492  0.339414  1
  Ti  Ti17  1  1.233812  0.209347  0.290279  1
  Ti  Ti18  1  0.889213  0.413002  0.227287  1
  Ti  Ti19  1  0.699246  0.024620  0.370325  1
  Ti  Ti20  1  0.601776  0.554670  0.461261  1
  Ti  Ti21  1  0.716613  0.785190  0.412983  1
  Ti  Ti22  1  0.873025  0.922167  0.401977  1
  Ti  Ti23  1  0.796561  0.459154  0.490574  1
  Ti  Ti24  1  0.923414  0.683953  0.452067  1
  Ti  Ti25  1  0.347104  -0.016748  0.432554  1
  Ti  Ti26  1  0.335077  0.215955  0.380991  1
  Ti  Ti27  1  0.485491  0.744525  0.485369  1
  Ti  Ti28  1  0.902494  0.054854  0.461342  1
  Ti  Ti29  1  0.781740  0.285175  0.412851  1
  Ti  Ti30  1  0.829463  0.525616  0.370247  1
  Ti  Ti31  1  0.579389  0.183890  0.452059  1
  Ti  Ti32  1  0.631027  0.422404  0.401759  1
  Ti  Ti33  1  0.706738  -0.040775  0.490643  1
  Ti  Ti34  1  1.017484  0.244524  0.485336  1
  Ti  Ti35  1  1.156722  0.483032  0.432431  1
  Ti  Ti36  1  1.162974  0.716237  0.381111  1
  Ti  Ti37  1  0.432782  0.344097  0.507279  1
  Ti  Ti38  1  0.511941  0.776995  0.593575  1
  Ti  Ti39  1  0.796662  0.069636  0.552035  1
  Ti  Ti40  1  0.983226  0.238996  0.528387  1
  Ti  Ti41  1  0.944823  0.776532  0.629686  1
  Ti  Ti42  1  1.241349  -0.008042  0.578887  1
  Ti  Ti43  1  0.460872  0.191597  0.562628  1
  Ti  Ti44  1  0.256019  0.472118  0.526593  1
  Ti  Ti45  1  0.766333  0.914443  0.608813  1
  Ti  Ti46  1  0.992379  0.276980  0.593515  1
  Ti  Ti47  1  0.706470  0.569756  0.551999  1
  Ti  Ti48  1  1.070650  0.844033  0.507343  1
  Ti  Ti49  1  0.261255  0.492046  0.578846  1
  Ti  Ti50  1  0.520158  0.738805  0.528413  1
  Ti  Ti51  1  0.560079  0.276791  0.629656  1
  Ti  Ti52  1  0.736693  0.414385  0.608755  1
  Ti  Ti53  1  1.042929  0.691603  0.562681  1
  Ti  Ti54  1  1.247291  -0.027956  0.526642  1
  Nb  Nb55  1  0.663030  0.580365  0.217016  1
  Nb  Nb56  1  0.679154  0.074611  0.308885  1
  Nb  Nb57  1  0.678379  0.337296  0.269990  1
  Nb  Nb58  1  0.823618  0.837367  0.270074  1
  Nb  Nb59  1  0.838967  0.080488  0.216808  1
  Nb  Nb60  1  0.823486  0.574751  0.309130  1
  Nb  Nb61  1  0.621769  0.842905  0.361649  1
  Nb  Nb62  1  0.564229  0.360524  0.455512  1
  Nb  Nb63  1  0.611655  0.607309  0.409009  1
  Nb  Nb64  1  0.892637  0.107252  0.409010  1
  Nb  Nb65  1  0.867413  0.342308  0.361499  1
  Nb  Nb66  1  0.938337  0.860602  0.455624  1
  Nb  Nb67  1  0.537901  0.115018  0.505599  1
  Nb  Nb68  1  0.752265  0.612708  0.606251  1
  Nb  Nb69  1  0.799729  0.865248  0.555759  1
  Nb  Nb70  1  0.704262  0.365386  0.555699  1
  Nb  Nb71  1  0.965272  0.614939  0.505546  1
  Nb  Nb72  1  0.751214  0.112803  0.606246  1
