# generated using pymatgen
data_Ti64Nb21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.28621737
_cell_length_b   18.28544742
_cell_length_c   14.37288501
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti64Nb21
_chemical_formula_sum   'Ti192 Nb63'
_cell_volume   4805.8855118
_cell_formula_units_Z   3
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  -0.048590  0.007461  1.060209  1
  Ti  Ti2  1  -0.016075  0.143281  0.548545  1
  Ti  Ti3  1  0.010219  0.138728  0.740624  1
  Ti  Ti4  1  0.948330  0.067787  0.877811  1
  Ti  Ti5  1  -0.046449  0.342014  0.148830  1
  Ti  Ti6  1  0.932424  0.262220  0.290204  1
  Ti  Ti7  1  -0.046885  0.307362  0.684782  1
  Ti  Ti8  1  -0.046697  0.224921  0.850088  1
  Ti  Ti9  1  0.945955  0.562418  0.157642  1
  Ti  Ti10  1  -0.020447  0.640526  0.304806  1
  Ti  Ti11  1  0.932055  0.579977  0.702682  1
  Ti  Ti12  1  0.937028  0.622512  0.879817  1
  Ti  Ti13  1  -0.017271  0.881765  1.063418  1
  Ti  Ti14  1  -0.036066  0.789183  0.482735  1
  Ti  Ti15  1  -0.041474  0.782179  0.647778  1
  Ti  Ti16  1  0.947344  0.843496  0.858066  1
  Ti  Ti17  1  0.191405  0.122922  0.231280  1
  Ti  Ti18  1  0.151423  0.002974  0.321024  1
  Ti  Ti19  1  0.227346  0.087588  0.717965  1
  Ti  Ti20  1  0.309289  0.052387  0.950414  1
  Ti  Ti21  1  0.205923  0.225423  0.124197  1
  Ti  Ti22  1  0.193640  0.371523  0.562728  1
  Ti  Ti23  1  0.233030  0.232189  0.637471  1
  Ti  Ti24  1  0.203680  0.322352  1.008183  1
  Ti  Ti25  1  0.258427  0.613709  0.259095  1
  Ti  Ti26  1  0.209566  0.523598  0.434023  1
  Ti  Ti27  1  0.193354  0.636170  0.780528  1
  Ti  Ti28  1  0.200860  0.571467  0.974709  1
  Ti  Ti29  1  0.214579  0.800538  0.252977  1
  Ti  Ti30  1  0.232761  0.879995  0.472351  1
  Ti  Ti31  1  0.225319  0.835084  0.671408  1
  Ti  Ti32  1  0.320727  0.774961  0.978264  1
  Ti  Ti33  1  0.497412  0.006163  0.143262  1
  Ti  Ti34  1  0.460661  0.148721  0.519115  1
  Ti  Ti35  1  0.465979  0.101556  0.690320  1
  Ti  Ti36  1  0.441134  0.129710  0.940608  1
  Ti  Ti37  1  0.472339  0.386899  0.316954  1
  Ti  Ti38  1  0.466439  0.263224  0.410473  1
  Ti  Ti39  1  0.426214  0.405171  0.802016  1
  Ti  Ti40  1  0.450938  0.274387  0.904125  1
  Ti  Ti41  1  0.419209  0.556774  0.210746  1
  Ti  Ti42  1  0.474986  0.635099  0.370220  1
  Ti  Ti43  1  0.347117  0.473126  0.690457  1
  Ti  Ti44  1  0.442571  0.618257  0.969783  1
  Ti  Ti45  1  0.425548  0.914683  0.257338  1
  Ti  Ti46  1  0.445744  0.775926  0.467641  1
  Ti  Ti47  1  0.435494  0.792402  0.672015  1
  Ti  Ti48  1  0.463899  0.750406  0.867984  1
  Ti  Ti49  1  0.720045  0.104457  0.249508  1
  Ti  Ti50  1  0.662515  0.033337  0.447291  1
  Ti  Ti51  1  0.702138  0.057444  0.668534  1
  Ti  Ti52  1  0.556147  0.044280  0.991472  1
  Ti  Ti53  1  0.695685  0.217523  0.131831  1
  Ti  Ti54  1  0.708767  0.349561  0.401278  1
  Ti  Ti55  1  0.688894  0.284638  0.738293  1
  Ti  Ti56  1  0.735064  0.316701  0.913269  1
  Ti  Ti57  1  0.686547  0.647191  0.089470  1
  Ti  Ti58  1  0.749487  0.557541  0.429810  1
  Ti  Ti59  1  0.687425  0.609437  0.717419  1
  Ti  Ti60  1  0.665569  0.559337  0.965614  1
  Ti  Ti61  1  0.679818  0.811493  0.244494  1
  Ti  Ti62  1  0.639134  0.897286  0.439336  1
  Ti  Ti63  1  0.673250  0.871949  0.629711  1
  Ti  Ti64  1  0.584292  0.830227  0.932637  1
  Ti  Ti65  1  0.024440  -0.042234  0.201128  1
  Ti  Ti66  1  0.127425  -0.023753  0.499262  1
  Ti  Ti67  1  0.169625  -0.044921  0.664281  1
  Ti  Ti68  1  0.021219  -0.046548  0.915799  1
  Ti  Ti69  1  0.082981  0.217496  0.248782  1
  Ti  Ti70  1  0.021295  0.244134  0.429895  1
  Ti  Ti71  1  0.075294  0.231265  0.622465  1
  Ti  Ti72  1  0.031370  0.315639  0.980545  1
  Ti  Ti73  1  0.014065  0.460960  0.215376  1
  Ti  Ti74  1  0.087123  0.449778  0.444363  1
  Ti  Ti75  1  0.008197  0.448166  0.674271  1
  Ti  Ti76  1  0.121834  0.434193  1.003140  1
  Ti  Ti77  1  0.119918  0.677829  0.223843  1
  Ti  Ti78  1  0.020763  0.768888  0.321420  1
  Ti  Ti79  1  0.048984  0.692592  0.732885  1
  Ti  Ti80  1  0.070700  0.572585  0.931329  1
  Ti  Ti81  1  0.357351  -0.010805  0.115405  1
  Ti  Ti82  1  0.281282  0.935838  0.302464  1
  Ti  Ti83  1  0.233706  -0.036353  0.822258  1
  Ti  Ti84  1  0.298320  0.906270  0.955726  1
  Ti  Ti85  1  0.308490  0.225765  0.244791  1
  Ti  Ti86  1  0.360573  0.185090  0.405273  1
  Ti  Ti87  1  0.334724  0.233538  0.779977  1
  Ti  Ti88  1  0.322014  0.218967  0.976560  1
  Ti  Ti89  1  0.366643  0.434600  0.224936  1
  Ti  Ti90  1  0.302392  0.429035  0.508495  1
  Ti  Ti91  1  0.326483  0.347775  0.671481  1
  Ti  Ti92  1  0.286937  0.448168  1.014964  1
  Ti  Ti93  1  0.251750  0.711004  0.124555  1
  Ti  Ti94  1  0.344444  0.658919  0.464027  1
  Ti  Ti95  1  0.269000  0.696878  0.662555  1
  Ti  Ti96  1  0.304057  0.659612  0.906591  1
  Ti  Ti97  1  0.574058  0.909630  0.081870  1
  Ti  Ti98  1  0.579853  0.934722  0.265172  1
  Ti  Ti99  1  0.593999  -0.035172  0.714709  1
  Ti  Ti100  1  0.624710  -0.046389  0.886059  1
  Ti  Ti101  1  0.646725  0.245647  0.278093  1
  Ti  Ti102  1  0.583103  0.186165  0.448630  1
  Ti  Ti103  1  0.647986  0.193326  0.626487  1
  Ti  Ti104  1  0.574485  0.194419  0.979168  1
  Ti  Ti105  1  0.519624  0.512831  0.314425  1
  Ti  Ti106  1  0.628098  0.461119  0.433037  1
  Ti  Ti107  1  0.510152  0.498403  0.837600  1
  Ti  Ti108  1  0.618303  0.429505  0.927344  1
  Ti  Ti109  1  0.608538  0.672226  0.241944  1
  Ti  Ti110  1  0.555095  0.685674  0.494719  1
  Ti  Ti111  1  0.592017  0.689151  0.674111  1
  Ti  Ti112  1  0.575267  0.688488  0.969859  1
  Ti  Ti113  1  0.888375  0.920448  0.160218  1
  Ti  Ti114  1  0.755477  -0.043483  0.548099  1
  Ti  Ti115  1  0.733532  0.942612  0.776971  1
  Ti  Ti116  1  0.884209  0.938046  0.943021  1
  Ti  Ti117  1  0.820457  0.176728  0.252998  1
  Ti  Ti118  1  0.930676  0.130282  0.360053  1
  Ti  Ti119  1  0.863548  0.149108  0.745757  1
  Ti  Ti120  1  0.880201  0.298498  0.951191  1
  Ti  Ti121  1  0.868170  0.437815  0.132369  1
  Ti  Ti122  1  0.736012  0.447125  0.534121  1
  Ti  Ti123  1  0.873176  0.437968  0.641820  1
  Ti  Ti124  1  0.744585  0.440295  1.025024  1
  Ti  Ti125  1  0.758426  0.688977  0.225583  1
  Ti  Ti126  1  0.879604  0.745478  0.347553  1
  Ti  Ti127  1  0.910014  0.722018  0.777934  1
  Ti  Ti128  1  0.801497  0.602024  0.950407  1
  Ti  Ti129  1  0.043317  0.081359  0.252348  1
  Ti  Ti130  1  0.061555  0.099329  0.413386  1
  Ti  Ti131  1  0.112646  0.092853  0.626536  1
  Ti  Ti132  1  0.101126  0.013873  0.796580  1
  Ti  Ti133  1  0.096680  0.316633  0.123232  1
  Ti  Ti134  1  0.031941  0.353711  0.314662  1
  Ti  Ti135  1  0.055007  0.352124  0.560392  1
  Ti  Ti136  1  0.016273  0.345151  0.814748  1
  Ti  Ti137  1  0.095819  0.566441  0.113375  1
  Ti  Ti138  1  0.083717  0.556960  0.321242  1
  Ti  Ti139  1  0.122993  0.512815  0.587444  1
  Ti  Ti140  1  0.056063  0.563467  0.765057  1
  Ti  Ti141  1  0.073833  0.825482  0.197709  1
  Ti  Ti142  1  0.117974  0.875689  0.363838  1
  Ti  Ti143  1  0.097868  0.844487  0.559798  1
  Ti  Ti144  1  0.065175  0.853669  0.729496  1
  Ti  Ti145  1  0.310369  0.123969  0.104829  1
  Ti  Ti146  1  0.308939  0.070717  0.266474  1
  Ti  Ti147  1  0.348762  0.158766  0.619318  1
  Ti  Ti148  1  0.344716  0.100427  0.792003  1
  Ti  Ti149  1  0.317282  0.321532  0.108908  1
  Ti  Ti150  1  0.357705  0.335547  0.353614  1
  Ti  Ti151  1  0.338680  0.283724  0.524096  1
  Ti  Ti152  1  0.333270  0.348187  0.906629  1
  Ti  Ti153  1  0.320357  0.587935  0.077223  1
  Ti  Ti154  1  0.344429  0.533771  0.366101  1
  Ti  Ti155  1  0.269455  0.561379  0.587061  1
  Ti  Ti156  1  0.352907  0.518382  0.863429  1
  Ti  Ti157  1  0.306249  0.857468  0.139863  1
  Ti  Ti158  1  0.341911  0.826659  0.363667  1
  Ti  Ti159  1  0.329587  0.793625  0.553838  1
  Ti  Ti160  1  0.316788  0.799203  0.805297  1
  Ti  Ti161  1  0.613015  0.109151  0.119531  1
  Ti  Ti162  1  0.599780  0.079614  0.311918  1
  Ti  Ti163  1  0.577007  0.080011  0.587555  1
  Ti  Ti164  1  0.552755  0.083317  0.815404  1
  Ti  Ti165  1  0.654484  0.310132  1.030040  1
  Ti  Ti166  1  0.581375  0.331557  0.374048  1
  Ti  Ti167  1  0.649812  0.315323  0.541330  1
  Ti  Ti168  1  0.583148  0.316564  0.870729  1
  Ti  Ti169  1  0.548384  0.598560  0.111984  1
  Ti  Ti170  1  0.618703  0.591281  0.379310  1
  Ti  Ti171  1  0.649104  0.579240  0.557329  1
  Ti  Ti172  1  0.584695  0.611757  0.836302  1
  Ti  Ti173  1  0.623177  0.776632  0.105102  1
  Ti  Ti174  1  0.545223  0.813672  0.338618  1
  Ti  Ti175  1  0.553624  0.808198  0.581093  1
  Ti  Ti176  1  0.563562  0.817547  0.759605  1
  Ti  Ti177  1  0.877741  0.045449  0.226153  1
  Ti  Ti178  1  0.804576  0.036941  0.387097  1
  Ti  Ti179  1  0.826347  0.059695  0.616915  1
  Ti  Ti180  1  0.837923  0.008317  0.803459  1
  Ti  Ti181  1  0.801389  0.320695  0.085214  1
  Ti  Ti182  1  0.785717  0.299991  0.247956  1
  Ti  Ti183  1  0.767155  0.342646  0.629322  1
  Ti  Ti184  1  0.830116  0.284010  0.775632  1
  Ti  Ti185  1  0.811371  0.568952  0.105214  1
  Ti  Ti186  1  0.842994  0.611126  0.295079  1
  Ti  Ti187  1  0.795338  0.551937  0.606011  1
  Ti  Ti188  1  0.818264  0.623627  0.774533  1
  Ti  Ti189  1  0.824293  0.818313  0.233878  1
  Ti  Ti190  1  0.777515  0.893230  0.375181  1
  Ti  Ti191  1  0.838781  0.854773  0.567019  1
  Ti  Ti192  1  0.851923  0.863219  0.747980  1
  Nb  Nb193  1  0.947643  0.933343  0.374881  1
  Nb  Nb194  1  -0.038561  -0.023177  0.516859  1
  Nb  Nb195  1  -0.033810  -0.026674  0.671421  1
  Nb  Nb196  1  0.867129  0.150045  1.048993  1
  Nb  Nb197  1  -0.025691  0.177733  0.120699  1
  Nb  Nb198  1  0.877700  0.340734  0.455918  1
  Nb  Nb199  1  0.055337  0.148315  1.002237  1
  Nb  Nb200  1  -0.044550  0.463695  0.951577  1
  Nb  Nb201  1  0.843473  0.439406  0.337659  1
  Nb  Nb202  1  0.928919  0.472731  0.443276  1
  Nb  Nb203  1  0.863282  0.447622  0.856412  1
  Nb  Nb204  1  0.847468  0.756108  1.036942  1
  Nb  Nb205  1  -0.047090  0.712345  0.108740  1
  Nb  Nb206  1  -0.048185  0.605001  0.511540  1
  Nb  Nb207  1  0.011817  0.735483  0.970923  1
  Nb  Nb208  1  0.140126  0.048268  1.045302  1
  Nb  Nb209  1  0.178136  0.944076  0.117536  1
  Nb  Nb210  1  0.297205  0.029135  0.501894  1
  Nb  Nb211  1  0.144813  0.871053  0.986367  1
  Nb  Nb212  1  0.169179  0.138711  0.925814  1
  Nb  Nb213  1  0.183363  0.245816  0.407509  1
  Nb  Nb214  1  0.214264  0.132265  0.465255  1
  Nb  Nb215  1  0.152818  0.232948  0.828035  1
  Nb  Nb216  1  0.200510  0.448155  0.213066  1
  Nb  Nb217  1  0.199335  0.355904  0.316151  1
  Nb  Nb218  1  0.193561  0.471659  0.775309  1
  Nb  Nb219  1  0.179000  0.354670  0.788730  1
  Nb  Nb220  1  0.131976  0.738071  1.016647  1
  Nb  Nb221  1  0.185666  0.711028  0.432238  1
  Nb  Nb222  1  0.101253  0.674112  0.525063  1
  Nb  Nb223  1  0.135188  0.778884  0.866096  1
  Nb  Nb224  1  0.444524  0.929595  0.912630  1
  Nb  Nb225  1  0.433783  0.013046  0.407080  1
  Nb  Nb226  1  0.366865  -0.039898  0.604829  1
  Nb  Nb227  1  0.421792  0.945537  0.755065  1
  Nb  Nb228  1  0.469075  0.230121  0.151378  1
  Nb  Nb229  1  0.468436  0.137016  0.247456  1
  Nb  Nb230  1  0.494197  0.336984  0.598165  1
  Nb  Nb231  1  0.501947  0.255351  0.712345  1
  Nb  Nb232  1  0.497375  0.349533  0.105506  1
  Nb  Nb233  1  0.452139  0.471219  0.502322  1
  Nb  Nb234  1  0.541921  0.457594  0.614347  1
  Nb  Nb235  1  0.479213  0.458250  1.038054  1
  Nb  Nb236  1  0.452767  0.790953  0.095424  1
  Nb  Nb237  1  0.428356  0.722199  0.213419  1
  Nb  Nb238  1  0.462611  0.579717  0.601785  1
  Nb  Nb239  1  0.422050  0.643876  0.722296  1
  Nb  Nb240  1  0.742624  0.016167  1.021149  1
  Nb  Nb241  1  0.721611  -0.037688  0.163320  1
  Nb  Nb242  1  0.482291  -0.046633  0.528514  1
  Nb  Nb243  1  0.755295  0.873727  1.019747  1
  Nb  Nb244  1  0.765947  0.131585  0.956818  1
  Nb  Nb245  1  0.758216  0.187287  0.462271  1
  Nb  Nb246  1  0.852990  0.228382  0.537502  1
  Nb  Nb247  1  0.690524  0.143355  0.838477  1
  Nb  Nb248  1  0.608332  0.438688  0.158999  1
  Nb  Nb249  1  0.709507  0.471202  0.232253  1
  Nb  Nb250  1  0.641705  0.442807  0.714744  1
  Nb  Nb251  1  0.748124  0.465694  0.800838  1
  Nb  Nb252  1  0.746341  0.764984  0.929001  1
  Nb  Nb253  1  0.705140  0.738162  0.449925  1
  Nb  Nb254  1  0.789730  0.710591  0.550058  1
  Nb  Nb255  1  0.727476  0.764913  0.771863  1
