# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.71190576
_cell_length_b   13.93394722
_cell_length_c   50.67814823
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti162 Nb54'
_cell_volume   8228.86742346
_cell_formula_units_Z   54
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  0.165850  0.424064  0.273549  1
  Ti  Ti2  1  0.577943  0.009842  0.299106  1
  Ti  Ti3  1  0.363441  0.312272  0.263359  1
  Ti  Ti4  1  0.864557  0.714627  0.299452  1
  Ti  Ti5  1  0.808493  0.002968  0.284836  1
  Ti  Ti6  1  0.798501  0.379407  0.257887  1
  Ti  Ti7  1  0.133402  0.706373  0.314566  1
  Ti  Ti8  1  0.067467  0.088014  0.289400  1
  Ti  Ti9  1  0.475505  0.600000  0.294703  1
  Ti  Ti10  1  0.931005  0.420420  0.299701  1
  Ti  Ti11  1  0.337789  0.005044  0.319639  1
  Ti  Ti12  1  0.373437  0.512403  0.256971  1
  Ti  Ti13  1  0.638629  0.681073  0.317764  1
  Ti  Ti14  1  0.632104  0.031775  0.251110  1
  Ti  Ti15  1  0.695837  0.498611  0.298290  1
  Ti  Ti16  1  1.010558  0.790818  0.264823  1
  Ti  Ti17  1  1.004143  -0.024017  0.253883  1
  Ti  Ti18  1  0.355078  0.744026  0.315999  1
  Ti  Ti19  1  0.222943  0.237910  0.301438  1
  Ti  Ti20  1  0.501040  0.863517  0.315756  1
  Ti  Ti21  1  0.544108  0.221304  0.250330  1
  Ti  Ti22  1  0.836789  0.575472  0.328447  1
  Ti  Ti23  1  0.801565  0.879409  0.247091  1
  Ti  Ti24  1  1.030927  0.281291  0.276357  1
  Ti  Ti25  1  0.234980  0.660293  0.273243  1
  Ti  Ti26  1  0.178090  0.866612  0.287514  1
  Ti  Ti27  1  0.580634  0.435449  0.255317  1
  Ti  Ti28  1  0.064100  0.261510  0.333173  1
  Ti  Ti29  1  0.500040  0.093930  0.345976  1
  Ti  Ti30  1  0.473162  0.242802  0.384018  1
  Ti  Ti31  1  0.770594  0.629513  0.376510  1
  Ti  Ti32  1  0.746734  -0.028485  0.397808  1
  Ti  Ti33  1  0.816877  0.381022  0.336834  1
  Ti  Ti34  1  0.080393  0.638418  0.394759  1
  Ti  Ti35  1  0.128421  0.069929  0.332660  1
  Ti  Ti36  1  0.461355  0.629170  0.349403  1
  Ti  Ti37  1  0.854301  0.247668  0.375799  1
  Ti  Ti38  1  0.166205  0.947640  0.423213  1
  Ti  Ti39  1  0.308132  0.225662  0.347079  1
  Ti  Ti40  1  0.556764  0.612401  0.396160  1
  Ti  Ti41  1  0.701826  0.034026  0.336526  1
  Ti  Ti42  1  0.645862  0.329585  0.368215  1
  Ti  Ti43  1  0.990786  0.664270  0.352667  1
  Ti  Ti44  1  0.917288  0.033496  0.369912  1
  Ti  Ti45  1  0.224745  0.697075  0.358595  1
  Ti  Ti46  1  0.910996  0.162708  0.336831  1
  Ti  Ti47  1  0.222147  0.874969  0.337052  1
  Ti  Ti48  1  0.423985  0.159496  0.300868  1
  Ti  Ti49  1  0.643938  0.519906  0.350976  1
  Ti  Ti50  1  0.698610  0.851852  0.290436  1
  Ti  Ti51  1  0.705304  0.139219  0.371389  1
  Ti  Ti52  1  1.034440  0.578598  0.296671  1
  Ti  Ti53  1  0.093471  0.855922  0.378415  1
  Ti  Ti54  1  0.461605  0.446381  0.378618  1
  Ti  Ti55  1  0.111051  0.209622  0.463301  1
  Ti  Ti56  1  0.363872  0.890396  0.455474  1
  Ti  Ti57  1  0.351287  0.176094  0.477584  1
  Ti  Ti58  1  0.676627  0.602602  0.453123  1
  Ti  Ti59  1  0.667079  0.819636  0.478264  1
  Ti  Ti60  1  0.681629  0.229492  0.414238  1
  Ti  Ti61  1  1.031076  0.492290  0.453831  1
  Ti  Ti62  1  0.966376  0.910710  0.411667  1
  Ti  Ti63  1  0.324893  0.568485  0.391144  1
  Ti  Ti64  1  0.745897  0.291151  0.467350  1
  Ti  Ti65  1  0.071664  0.932276  0.463180  1
  Ti  Ti66  1  0.290745  0.217666  0.430091  1
  Ti  Ti67  1  0.421040  0.609922  0.439836  1
  Ti  Ti68  1  0.580827  0.900293  0.430989  1
  Ti  Ti69  1  0.503266  0.190772  0.436930  1
  Ti  Ti70  1  0.883197  0.601153  0.424666  1
  Ti  Ti71  1  0.806566  0.853688  0.438388  1
  Ti  Ti72  1  0.194012  0.505808  0.421298  1
  Ti  Ti73  1  1.039616  0.068076  0.491459  1
  Ti  Ti74  1  0.378192  0.678224  0.490390  1
  Ti  Ti75  1  0.402723  0.042342  0.433517  1
  Ti  Ti76  1  0.679469  0.418609  0.497902  1
  Ti  Ti77  1  0.693661  0.727948  0.421118  1
  Ti  Ti78  1  0.562135  0.069400  0.400424  1
  Ti  Ti79  1  0.113638  0.350936  0.426556  1
  Ti  Ti80  1  0.907175  0.751477  0.399292  1
  Ti  Ti81  1  0.284731  0.344701  0.392275  1
  Ti  Ti82  1  0.904961  0.200755  0.491541  1
  Ti  Ti83  1  0.231318  0.815708  0.492664  1
  Ti  Ti84  1  0.309045  0.206142  0.553615  1
  Ti  Ti85  1  0.529090  0.547697  0.486946  1
  Ti  Ti86  1  0.611938  0.872720  0.546100  1
  Ti  Ti87  1  0.561833  0.264298  0.485630  1
  Ti  Ti88  1  0.930040  0.539385  0.552371  1
  Ti  Ti89  1  0.911520  0.919285  0.491056  1
  Ti  Ti90  1  0.230797  0.573942  0.473073  1
  Ti  Ti91  1  0.696966  0.176096  0.513989  1
  Ti  Ti92  1  1.039508  0.800050  0.520527  1
  Ti  Ti93  1  0.182273  0.169741  0.513735  1
  Ti  Ti94  1  0.345796  0.521703  0.520210  1
  Ti  Ti95  1  0.488222  0.794843  0.509053  1
  Ti  Ti96  1  0.461228  0.227161  0.525001  1
  Ti  Ti97  1  0.843488  0.468882  0.472806  1
  Ti  Ti98  1  0.765586  0.909561  0.520210  1
  Ti  Ti99  1  0.062446  0.563770  0.507784  1
  Ti  Ti100  1  0.878045  0.068942  0.524740  1
  Ti  Ti101  1  0.205156  0.669643  0.522850  1
  Ti  Ti102  1  0.219247  0.053413  0.458229  1
  Ti  Ti103  1  0.514851  0.404115  0.526021  1
  Ti  Ti104  1  0.522169  0.744023  0.456567  1
  Ti  Ti105  1  0.692061  0.052722  0.548647  1
  Ti  Ti106  1  0.932213  0.327558  0.449864  1
  Ti  Ti107  1  1.039549  0.675472  0.555511  1
  Ti  Ti108  1  0.359470  0.381402  0.559075  1
  Ti  Ti109  1  0.884008  0.148777  0.570896  1
  Ti  Ti110  1  0.143530  0.775623  0.590478  1
  Ti  Ti111  1  0.131509  0.059343  0.612531  1
  Ti  Ti112  1  0.563878  0.452831  0.580239  1
  Ti  Ti113  1  0.500339  0.765461  0.616311  1
  Ti  Ti114  1  0.484832  0.065126  0.551716  1
  Ti  Ti115  1  0.781503  0.362399  0.614236  1
  Ti  Ti116  1  0.846751  0.783998  0.548687  1
  Ti  Ti117  1  0.151996  0.495311  0.550594  1
  Ti  Ti118  1  0.787531  0.162406  0.620599  1
  Ti  Ti119  1  0.987853  0.771944  0.626086  1
  Ti  Ti120  1  0.089186  0.177436  0.562744  1
  Ti  Ti121  1  0.399518  0.413628  0.606903  1
  Ti  Ti122  1  0.312193  0.799848  0.549018  1
  Ti  Ti123  1  0.290011  0.056521  0.578577  1
  Ti  Ti124  1  0.771592  0.520469  0.583012  1
  Ti  Ti125  1  0.678814  0.752489  0.586162  1
  Ti  Ti126  1  0.958425  0.389652  0.583345  1
  Ti  Ti127  1  0.869829  0.905518  0.653228  1
  Ti  Ti128  1  0.272195  0.540602  0.661988  1
  Ti  Ti129  1  0.296642  0.889413  0.602657  1
  Ti  Ti130  1  0.631065  0.260888  0.646235  1
  Ti  Ti131  1  0.644480  0.589041  0.618629  1
  Ti  Ti132  1  0.453784  0.898165  0.573059  1
  Ti  Ti133  1  0.987919  0.223781  0.606971  1
  Ti  Ti134  1  0.878308  0.683292  0.587954  1
  Ti  Ti135  1  0.165329  0.330337  0.571672  1
  Ti  Ti136  1  0.704515  0.052495  0.660863  1
  Ti  Ti137  1  0.133513  0.701681  0.656809  1
  Ti  Ti138  1  0.130064  0.117216  0.660909  1
  Ti  Ti139  1  0.410718  0.371862  0.657678  1
  Ti  Ti140  1  0.436216  0.589085  0.634737  1
  Ti  Ti141  1  0.508736  0.170672  0.675319  1
  Ti  Ti142  1  0.938933  0.437818  0.694251  1
  Ti  Ti143  1  0.753947  0.760297  0.634644  1
  Ti  Ti144  1  0.197696  0.425104  0.691381  1
  Ti  Ti145  1  0.536964  -0.002364  0.691674  1
  Ti  Ti146  1  0.919434  0.734725  0.678178  1
  Ti  Ti147  1  0.945270  0.075550  0.639646  1
  Ti  Ti148  1  0.343426  0.272604  0.696595  1
  Ti  Ti149  1  0.294505  0.754030  0.633196  1
  Ti  Ti150  1  0.304067  -0.019198  0.645577  1
  Ti  Ti151  1  0.760607  0.461476  0.657530  1
  Ti  Ti152  1  0.627963  0.688558  0.660711  1
  Ti  Ti153  1  1.054680  0.298445  0.672957  1
  Ti  Ti154  1  0.704390  0.855317  0.682351  1
  Ti  Ti155  1  0.099775  0.606491  0.696690  1
  Ti  Ti156  1  0.110224  0.899872  0.634126  1
  Ti  Ti157  1  0.319322  0.081323  0.688515  1
  Ti  Ti158  1  0.572243  0.426549  0.630343  1
  Ti  Ti159  1  0.504849  0.871521  0.654698  1
  Ti  Ti160  1  0.881367  0.279750  0.649372  1
  Ti  Ti161  1  0.786555  0.597991  0.694528  1
  Ti  Ti162  1  0.132125  0.197152  0.708429  1
  Nb  Nb163  1  0.747052  0.213780  0.297596  1
  Nb  Nb164  1  0.384665  0.900121  0.259582  1
  Nb  Nb165  1  0.307261  0.053384  0.259098  1
  Nb  Nb166  1  0.693241  0.656973  0.252906  1
  Nb  Nb167  1  0.517899  0.759392  0.255862  1
  Nb  Nb168  1  0.586996  0.299707  0.314299  1
  Nb  Nb169  1  0.878334  0.596015  0.250451  1
  Nb  Nb170  1  0.825353  0.838342  0.348967  1
  Nb  Nb171  1  0.237069  0.472996  0.332708  1
  Nb  Nb172  1  0.862857  0.097819  0.437947  1
  Nb  Nb173  1  0.960339  0.895341  0.324298  1
  Nb  Nb174  1  0.188813  0.112163  0.387205  1
  Nb  Nb175  1  0.419198  0.418634  0.319573  1
  Nb  Nb176  1  0.456485  0.834801  0.380270  1
  Nb  Nb177  1  0.347715  -0.012285  0.379591  1
  Nb  Nb178  1  0.913897  0.435814  0.388774  1
  Nb  Nb179  1  0.640153  0.829284  0.364050  1
  Nb  Nb180  1  0.073797  0.447061  0.359279  1
  Nb  Nb181  1  0.710385  0.051946  0.462490  1
  Nb  Nb182  1  0.164955  0.736773  0.441112  1
  Nb  Nb183  1  1.015137  0.150779  0.410683  1
  Nb  Nb184  1  0.539910  0.418349  0.434505  1
  Nb  Nb185  1  0.321525  0.779562  0.410296  1
  Nb  Nb186  1  0.553306  0.019670  0.487224  1
  Nb  Nb187  1  0.722922  0.436910  0.414618  1
  Nb  Nb188  1  0.845844  0.677076  0.493478  1
  Nb  Nb189  1  0.234385  0.367744  0.492368  1
  Nb  Nb190  1  0.896636  0.938350  0.587828  1
  Nb  Nb191  1  0.993746  0.721135  0.464266  1
  Nb  Nb192  1  0.198865  -0.025267  0.529818  1
  Nb  Nb193  1  0.378793  0.392720  0.459785  1
  Nb  Nb194  1  0.547437  0.636265  0.551409  1
  Nb  Nb195  1  0.378147  -0.009960  0.506176  1
  Nb  Nb196  1  0.865094  0.339972  0.533010  1
  Nb  Nb197  1  0.709307  0.629651  0.523370  1
  Nb  Nb198  1  1.051289  0.350948  0.512696  1
  Nb  Nb199  1  0.707436  0.962387  0.604593  1
  Nb  Nb200  1  0.207250  0.576030  0.598977  1
  Nb  Nb201  1  1.052622  0.952147  0.561059  1
  Nb  Nb202  1  0.576280  0.200307  0.590802  1
  Nb  Nb203  1  0.377151  0.627999  0.575128  1
  Nb  Nb204  1  0.531856  0.035223  0.618131  1
  Nb  Nb205  1  0.702894  0.296344  0.561288  1
  Nb  Nb206  1  0.954176  0.559540  0.631825  1
  Nb  Nb207  1  0.226424  0.273756  0.628584  1
  Nb  Nb208  1  0.359714  0.766424  0.691662  1
  Nb  Nb209  1  0.108991  0.461049  0.624176  1
  Nb  Nb210  1  1.015194  0.964343  0.694758  1
  Nb  Nb211  1  0.393751  0.175240  0.618482  1
  Nb  Nb212  1  0.465877  0.602014  0.693763  1
  Nb  Nb213  1  0.188260  0.873378  0.691181  1
  Nb  Nb214  1  0.733238  0.268064  0.699215  1
  Nb  Nb215  1  0.561656  0.450022  0.696640  1
  Nb  Nb216  1  0.851589  0.133139  0.699066  1
