# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.71772749
_cell_length_b   8.27305398
_cell_length_c   50.75257404
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti72 Nb24'
_cell_volume   3997.82945942
_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  0.032457  0.121649  0.308391  1
  Ti  Ti2  1  0.456694  0.605189  0.315051  1
  Ti  Ti3  1  0.355672  0.958381  0.258060  1
  Ti  Ti4  1  0.862749  0.458814  0.260295  1
  Ti  Ti5  1  0.659746  0.974462  0.335332  1
  Ti  Ti6  1  0.243212  0.422657  0.327179  1
  Ti  Ti7  1  0.097065  0.192715  0.262727  1
  Ti  Ti8  1  0.597649  0.669022  0.267238  1
  Ti  Ti9  1  0.761718  0.701312  0.307255  1
  Ti  Ti10  1  0.297663  0.169040  0.299312  1
  Ti  Ti11  1  0.489597  0.888962  0.301548  1
  Ti  Ti12  1  -0.011367  0.425414  0.304345  1
  Ti  Ti13  1  0.839456  0.922437  0.373249  1
  Ti  Ti14  1  0.363232  0.460734  0.373385  1
  Ti  Ti15  1  0.232401  0.889016  0.306144  1
  Ti  Ti16  1  0.715930  0.428076  0.304777  1
  Ti  Ti17  1  0.294505  0.703817  0.421241  1
  Ti  Ti18  1  0.744970  0.357979  0.420537  1
  Ti  Ti19  1  0.958335  0.831642  0.329929  1
  Ti  Ti20  1  0.519916  0.293387  0.332383  1
  Ti  Ti21  1  0.640374  0.679539  0.437897  1
  Ti  Ti22  1  0.200355  0.167823  0.432933  1
  Ti  Ti23  1  0.187430  0.678237  0.340947  1
  Ti  Ti24  1  0.807044  0.161707  0.334266  1
  Ti  Ti25  1  0.409906  0.744632  0.467838  1
  Ti  Ti26  1  -0.009013  0.180346  0.463062  1
  Ti  Ti27  1  0.096355  0.668703  0.388414  1
  Ti  Ti28  1  0.648938  0.195885  0.378614  1
  Ti  Ti29  1  0.223253  0.435284  0.413031  1
  Ti  Ti30  1  0.860424  0.075498  0.417494  1
  Ti  Ti31  1  0.880093  0.730008  0.415842  1
  Ti  Ti32  1  0.444629  0.210239  0.408536  1
  Ti  Ti33  1  0.495572  0.486860  0.421045  1
  Ti  Ti34  1  0.089297  0.907090  0.431926  1
  Ti  Ti35  1  -0.022592  0.415041  0.427389  1
  Ti  Ti36  1  0.643230  0.950109  0.410591  1
  Ti  Ti37  1  0.603163  0.578347  0.489879  1
  Ti  Ti38  1  0.195990  0.975752  0.477508  1
  Ti  Ti39  1  0.809369  0.430667  0.468014  1
  Ti  Ti40  1  0.402177  0.937458  0.430832  1
  Ti  Ti41  1  0.201768  0.526915  0.532919  1
  Ti  Ti42  1  0.742328  1.007841  0.532865  1
  Ti  Ti43  1  0.776035  0.594047  0.525609  1
  Ti  Ti44  1  0.235975  0.136393  0.526775  1
  Ti  Ti45  1  0.540447  0.263919  0.536570  1
  Ti  Ti46  1  -0.014211  0.788719  0.536176  1
  Ti  Ti47  1  0.007847  0.344229  0.511752  1
  Ti  Ti48  1  0.518475  0.825680  0.523528  1
  Ti  Ti49  1  0.310000  0.327744  0.560870  1
  Ti  Ti50  1  0.722272  0.791933  0.561086  1
  Ti  Ti51  1  -0.012652  0.543763  0.557723  1
  Ti  Ti52  1  0.477849  1.036808  0.558828  1
  Ti  Ti53  1  0.131324  0.467335  0.601037  1
  Ti  Ti54  1  0.599038  0.971726  0.602130  1
  Ti  Ti55  1  0.764736  0.300451  0.515691  1
  Ti  Ti56  1  0.245160  0.824127  0.520696  1
  Ti  Ti57  1  0.378698  0.205616  0.603551  1
  Ti  Ti58  1  0.881194  0.693906  0.600070  1
  Ti  Ti59  1  -0.009995  1.056058  0.512392  1
  Ti  Ti60  1  0.451774  0.554662  0.524972  1
  Ti  Ti61  1  0.136859  0.238147  0.635632  1
  Ti  Ti62  1  0.640539  0.740592  0.634710  1
  Ti  Ti63  1  0.877575  0.470926  0.629314  1
  Ti  Ti64  1  0.362992  0.959080  0.631347  1
  Ti  Ti65  1  0.858619  0.204620  0.652531  1
  Ti  Ti66  1  0.353815  0.699435  0.658176  1
  Ti  Ti67  1  0.336447  0.430521  0.638477  1
  Ti  Ti68  1  0.831992  0.912463  0.641536  1
  Ti  Ti69  1  0.106412  0.973376  0.654003  1
  Ti  Ti70  1  0.616163  0.483836  0.656880  1
  Ti  Ti71  1  0.604748  0.221405  0.633088  1
  Ti  Ti72  1  0.099913  0.699554  0.633109  1
  Nb  Nb73  1  0.828623  0.969927  0.270754  1
  Nb  Nb74  1  0.324828  0.475776  0.266674  1
  Nb  Nb75  1  0.134457  0.674073  0.269079  1
  Nb  Nb76  1  0.641821  0.169806  0.271781  1
  Nb  Nb77  1  0.417051  0.853011  0.368509  1
  Nb  Nb78  1  0.029635  0.285591  0.368285  1
  Nb  Nb79  1  0.836293  0.499333  0.365281  1
  Nb  Nb80  1  0.294835  0.117616  0.359060  1
  Nb  Nb81  1  0.612254  0.642539  0.369223  1
  Nb  Nb82  1  0.127603  1.014192  0.378277  1
  Nb  Nb83  1  0.599236  0.220552  0.463746  1
  Nb  Nb84  1  0.131900  0.568946  0.474683  1
  Nb  Nb85  1  0.444131  0.106171  0.486015  1
  Nb  Nb86  1  0.921353  0.754226  0.475603  1
  Nb  Nb87  1  0.712543  0.953891  0.475343  1
  Nb  Nb88  1  0.343479  0.379623  0.475114  1
  Nb  Nb89  1  0.036033  0.194104  0.574830  1
  Nb  Nb90  1  0.564415  0.523450  0.584860  1
  Nb  Nb91  1  0.765944  0.314262  0.580150  1
  Nb  Nb92  1  0.158565  0.917083  0.582188  1
  Nb  Nb93  1  0.890305  1.037607  0.588008  1
  Nb  Nb94  1  0.358493  0.709828  0.585435  1
  Nb  Nb95  1  0.479572  0.081011  0.675985  1
  Nb  Nb96  1  -0.006568  0.552653  0.677105  1
