# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63227768
_cell_length_b   22.02406986
_cell_length_c   32.99987446
_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   'Ti72 Nb24'
_cell_volume   4093.49177179
_cell_formula_units_Z   24
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  0.441764  0.172473  0.529652  1
  Ti  Ti2  1  0.441842  0.686527  0.549622  1
  Ti  Ti3  1  -0.058154  0.128585  0.568051  1
  Ti  Ti4  1  -0.058167  0.618461  0.544606  1
  Ti  Ti5  1  -0.058144  0.021629  0.583993  1
  Ti  Ti6  1  -0.058097  0.485129  0.528604  1
  Ti  Ti7  1  -0.058046  0.915977  0.539771  1
  Ti  Ti8  1  0.941290  0.407595  0.576580  1
  Ti  Ti9  1  0.441314  0.882333  0.600159  1
  Ti  Ti10  1  0.441325  0.387828  0.556862  1
  Ti  Ti11  1  0.442018  0.849050  0.534068  1
  Ti  Ti12  1  0.441806  0.279523  0.571069  1
  Ti  Ti13  1  0.441829  0.160414  0.597525  1
  Ti  Ti14  1  0.441800  0.653725  0.620316  1
  Ti  Ti15  1  0.941784  0.105354  0.643421  1
  Ti  Ti16  1  0.941790  0.615836  0.614601  1
  Ti  Ti17  1  -0.058176  -0.008131  0.660901  1
  Ti  Ti18  1  -0.058125  0.500846  0.616684  1
  Ti  Ti19  1  0.941428  0.905012  0.610305  1
  Ti  Ti20  1  -0.057974  0.389908  0.648140  1
  Ti  Ti21  1  0.442022  0.847841  0.667403  1
  Ti  Ti22  1  0.441974  0.363305  0.629629  1
  Ti  Ti23  1  0.441894  0.774110  0.603627  1
  Ti  Ti24  1  0.441815  0.254126  0.648607  1
  Ti  Ti25  1  0.441783  0.134730  0.665341  1
  Ti  Ti26  1  0.441875  0.618128  0.692364  1
  Ti  Ti27  1  -0.058177  0.075818  0.717978  1
  Ti  Ti28  1  -0.058102  0.586571  0.683871  1
  Ti  Ti29  1  0.941784  -0.039487  0.735191  1
  Ti  Ti30  1  -0.058163  0.477805  0.698688  1
  Ti  Ti31  1  -0.057996  0.876935  0.679618  1
  Ti  Ti32  1  0.941692  0.359956  0.719123  1
  Ti  Ti33  1  0.441772  0.815102  0.735712  1
  Ti  Ti34  1  0.441698  0.331572  0.705097  1
  Ti  Ti35  1  0.441810  0.731447  0.677085  1
  Ti  Ti36  1  0.441800  0.216870  0.722048  1
  Ti  Ti37  1  0.441826  0.102469  0.735793  1
  Ti  Ti38  1  0.441781  0.584791  0.764911  1
  Ti  Ti39  1  0.941795  0.043334  0.790466  1
  Ti  Ti40  1  0.941786  0.557046  0.757856  1
  Ti  Ti41  1  0.941805  0.931266  0.809833  1
  Ti  Ti42  1  -0.058192  0.444658  0.774104  1
  Ti  Ti43  1  0.941766  0.845175  0.750335  1
  Ti  Ti44  1  -0.058073  0.328885  0.790263  1
  Ti  Ti45  1  0.441959  0.782501  0.805924  1
  Ti  Ti46  1  0.441929  0.300279  0.777186  1
  Ti  Ti47  1  0.441793  0.698646  0.750523  1
  Ti  Ti48  1  0.441803  0.186106  0.796432  1
  Ti  Ti49  1  0.441791  0.072758  0.804920  1
  Ti  Ti50  1  0.441805  0.556637  0.840985  1
  Ti  Ti51  1  0.941797  0.012889  0.862011  1
  Ti  Ti52  1  -0.058190  0.527656  0.832124  1
  Ti  Ti53  1  -0.058118  0.893338  0.885288  1
  Ti  Ti54  1  0.941795  0.415370  0.847685  1
  Ti  Ti55  1  -0.058028  0.815596  0.820036  1
  Ti  Ti56  1  0.941556  0.299215  0.861501  1
  Ti  Ti57  1  0.441487  0.756150  0.874452  1
  Ti  Ti58  1  0.441580  0.268072  0.848968  1
  Ti  Ti59  1  0.441789  0.665025  0.824392  1
  Ti  Ti60  1  0.441825  0.153460  0.874252  1
  Ti  Ti61  1  0.441792  0.038444  0.869397  1
  Ti  Ti62  1  0.441710  0.528118  0.915533  1
  Ti  Ti63  1  -0.058139  -0.006626  0.932892  1
  Ti  Ti64  1  0.941722  0.501460  0.904994  1
  Ti  Ti65  1  -0.057987  0.817118  0.952368  1
  Ti  Ti66  1  0.941686  0.383719  0.926083  1
  Ti  Ti67  1  0.941372  0.783356  0.886917  1
  Ti  Ti68  1  -0.057807  0.273403  0.934170  1
  Ti  Ti69  1  0.441917  0.751279  0.943651  1
  Ti  Ti70  1  0.442134  0.247250  0.922707  1
  Ti  Ti71  1  0.441828  0.635941  0.902912  1
  Ti  Ti72  1  0.441884  0.062421  0.936578  1
  Nb  Nb73  1  -0.058140  0.769306  0.578635  1
  Nb  Nb74  1  0.941759  0.275269  0.551873  1
  Nb  Nb75  1  0.441850  0.014035  0.564358  1
  Nb  Nb76  1  0.441823  0.532807  0.546448  1
  Nb  Nb77  1  -0.058175  0.749442  0.645458  1
  Nb  Nb78  1  -0.058173  0.257062  0.619551  1
  Nb  Nb79  1  0.441799  0.006568  0.633197  1
  Nb  Nb80  1  0.441841  0.517897  0.612594  1
  Nb  Nb81  1  -0.058172  0.717534  0.713826  1
  Nb  Nb82  1  -0.058190  0.230258  0.687346  1
  Nb  Nb83  1  0.441799  -0.023719  0.701903  1
  Nb  Nb84  1  0.441866  0.479519  0.677235  1
  Nb  Nb85  1  0.941793  0.686383  0.781487  1
  Nb  Nb86  1  0.941797  0.201667  0.755741  1
  Nb  Nb87  1  0.441814  -0.057095  0.769331  1
  Nb  Nb88  1  0.441811  0.454122  0.745236  1
  Nb  Nb89  1  0.941770  0.657828  0.850341  1
  Nb  Nb90  1  0.941783  0.169925  0.824390  1
  Nb  Nb91  1  0.441812  0.910574  0.838140  1
  Nb  Nb92  1  0.441793  0.427586  0.814293  1
  Nb  Nb93  1  -0.058177  0.651220  0.918855  1
  Nb  Nb94  1  -0.058152  0.145151  0.891150  1
  Nb  Nb95  1  0.441867  0.901565  0.906474  1
  Nb  Nb96  1  0.441761  0.395206  0.879418  1
