# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59532770
_cell_length_b   13.30562258
_cell_length_c   70.19756455
_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   3358.11625241
_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  0.450813  0.657325  0.170775  1
  Ti  Ti2  1  0.399953  0.212113  0.158108  1
  Ti  Ti3  1  0.432437  0.939198  0.167991  1
  Ti  Ti4  1  0.480847  0.768140  0.135559  1
  Ti  Ti5  1  0.510077  0.464342  0.177199  1
  Ti  Ti6  1  0.903022  0.072376  0.175550  1
  Ti  Ti7  1  0.982896  0.568822  0.197898  1
  Ti  Ti8  1  0.858465  0.309128  0.143631  1
  Ti  Ti9  1  0.947054  0.799551  0.158691  1
  Ti  Ti10  1  0.545248  0.456163  0.218315  1
  Ti  Ti11  1  0.905109  0.081426  0.225970  1
  Ti  Ti12  1  0.439135  0.696803  0.280145  1
  Ti  Ti13  1  0.449047  0.627511  0.225818  1
  Ti  Ti14  1  0.533081  0.250718  0.234871  1
  Ti  Ti15  1  0.458727  0.847068  0.253018  1
  Ti  Ti16  1  1.030929  0.292051  0.259224  1
  Ti  Ti17  1  0.412326  0.064114  0.200934  1
  Ti  Ti18  1  0.940943  0.713381  0.249503  1
  Ti  Ti19  1  0.580572  0.273938  0.289330  1
  Ti  Ti20  1  0.488755  0.964181  0.301263  1
  Ti  Ti21  1  0.297377  0.539709  0.338485  1
  Ti  Ti22  1  0.249196  0.435600  0.301182  1
  Ti  Ti23  1  0.092378  0.136499  0.301996  1
  Ti  Ti24  1  0.814272  0.623921  0.367656  1
  Ti  Ti25  1  0.201903  0.992897  0.339886  1
  Ti  Ti26  1  0.955617  0.849684  0.280245  1
  Ti  Ti27  1  0.754569  0.558545  0.308623  1
  Ti  Ti28  1  0.676165  0.073628  0.323935  1
  Ti  Ti29  1  0.854155  0.795843  0.398451  1
  Ti  Ti30  1  0.825170  0.286530  0.397795  1
  Ti  Ti31  1  0.788909  0.460115  0.361312  1
  Ti  Ti32  1  0.786128  0.940726  0.367132  1
  Ti  Ti33  1  0.394320  0.732307  0.422821  1
  Ti  Ti34  1  0.335632  0.960877  0.391313  1
  Ti  Ti35  1  0.330662  0.761410  0.375953  1
  Ti  Ti36  1  0.318802  0.380421  0.380457  1
  Ti  Ti37  1  0.856547  0.102782  0.399709  1
  Ti  Ti38  1  0.402774  0.547123  0.465034  1
  Ti  Ti39  1  0.463864  0.161627  0.469454  1
  Ti  Ti40  1  0.369278  0.211851  0.419968  1
  Ti  Ti41  1  0.464812  0.754866  0.459554  1
  Ti  Ti42  1  0.414255  0.351443  0.464791  1
  Ti  Ti43  1  0.985475  0.850533  0.475572  1
  Ti  Ti44  1  0.932376  0.662117  0.447280  1
  Ti  Ti45  1  0.927588  0.243233  0.446203  1
  Ti  Ti46  1  0.498595  0.930195  0.495081  1
  Ti  Ti47  1  0.493785  0.359612  0.544870  1
  Ti  Ti48  1  0.592554  0.852707  0.548127  1
  Ti  Ti49  1  0.992528  1.045338  0.488344  1
  Ti  Ti50  1  0.442470  0.448208  0.512556  1
  Ti  Ti51  1  0.533577  1.035500  0.531217  1
  Ti  Ti52  1  0.967137  0.495678  0.538189  1
  Ti  Ti53  1  0.920970  0.443242  0.485320  1
  Ti  Ti54  1  1.040213  0.914138  0.522015  1
  Nb  Nb55  1  0.933878  0.788132  0.199136  1
  Nb  Nb56  1  1.001187  0.522629  0.141304  1
  Nb  Nb57  1  0.228601  1.026898  0.134490  1
  Nb  Nb58  1  1.011074  0.502016  0.260530  1
  Nb  Nb59  1  0.222838  0.289565  0.196168  1
  Nb  Nb60  1  0.434104  0.861465  0.213395  1
  Nb  Nb61  1  0.981269  0.287971  0.336702  1
  Nb  Nb62  1  0.152601  1.057469  0.264625  1
  Nb  Nb63  1  0.798378  0.764200  0.317950  1
  Nb  Nb64  1  0.296725  0.193048  0.358137  1
  Nb  Nb65  1  0.290234  0.784446  0.337428  1
  Nb  Nb66  1  0.330068  0.532639  0.409217  1
  Nb  Nb67  1  0.824668  1.007793  0.445135  1
  Nb  Nb68  1  0.323742  0.938429  0.431304  1
  Nb  Nb69  1  0.837080  0.461963  0.425683  1
  Nb  Nb70  1  0.166247  0.699294  0.516410  1
  Nb  Nb71  1  0.665598  0.669245  0.497588  1
  Nb  Nb72  1  0.988393  0.226521  0.507084  1
