# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.39930881
_cell_length_b   28.56739896
_cell_length_c   47.33476915
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   79.89738821
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr432
_cell_volume   21831.8281373
_cell_formula_units_Z   432
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
  Zr  Zr1  1  0.288821  0.703440  0.293959  1
  Zr  Zr2  1  0.956644  0.537218  0.294002  1
  Zr  Zr3  1  0.908636  0.688577  0.318995  1
  Zr  Zr4  1  0.289455  0.202797  0.293573  1
  Zr  Zr5  1  0.240665  0.356310  0.320099  1
  Zr  Zr6  1  0.189857  0.509883  0.345290  1
  Zr  Zr7  1  0.623211  0.369371  0.293609  1
  Zr  Zr8  1  0.574389  0.522749  0.320132  1
  Zr  Zr9  1  0.523020  0.676801  0.345223  1
  Zr  Zr10  1  0.956660  0.033683  0.293046  1
  Zr  Zr11  1  0.907327  0.189555  0.320058  1
  Zr  Zr12  1  0.856547  0.343044  0.345142  1
  Zr  Zr13  1  0.239186  0.855815  0.318184  1
  Zr  Zr14  1  0.189801  0.010218  0.345332  1
  Zr  Zr15  1  0.622492  0.869058  0.293532  1
  Zr  Zr16  1  0.573540  0.023012  0.320195  1
  Zr  Zr17  1  0.523185  0.176403  0.345135  1
  Zr  Zr18  1  0.002896  0.880746  0.270727  1
  Zr  Zr19  1  0.143769  0.791905  0.282416  1
  Zr  Zr20  1  0.811904  0.625472  0.283275  1
  Zr  Zr21  1  0.765956  0.776968  0.305598  1
  Zr  Zr22  1  0.146494  0.293250  0.282192  1
  Zr  Zr23  1  0.098317  0.444748  0.305663  1
  Zr  Zr24  1  0.048095  0.600187  0.332177  1
  Zr  Zr25  1  0.480393  0.459814  0.282201  1
  Zr  Zr26  1  0.432122  0.611218  0.305620  1
  Zr  Zr27  1  0.380658  0.767298  0.331821  1
  Zr  Zr28  1  0.813477  0.125966  0.282247  1
  Zr  Zr29  1  0.765413  0.277384  0.305766  1
  Zr  Zr30  1  0.715019  0.433348  0.332969  1
  Zr  Zr31  1  0.100270  0.944586  0.306063  1
  Zr  Zr32  1  0.047537  0.099828  0.332766  1
  Zr  Zr33  1  0.479142  0.959333  0.282370  1
  Zr  Zr34  1  0.431955  0.110937  0.305796  1
  Zr  Zr35  1  0.381410  0.266743  0.332932  1
  Zr  Zr36  1  0.713745  0.933550  0.332847  1
  Zr  Zr37  1  0.189976  0.760305  0.345337  1
  Zr  Zr38  1  0.856673  0.594045  0.345516  1
  Zr  Zr39  1  0.955195  0.785703  0.293556  1
  Zr  Zr40  1  0.336322  0.297848  0.270917  1
  Zr  Zr41  1  0.289920  0.450563  0.293612  1
  Zr  Zr42  1  0.241604  0.605376  0.318953  1
  Zr  Zr43  1  0.670228  0.464413  0.270943  1
  Zr  Zr44  1  0.622616  0.617181  0.293676  1
  Zr  Zr45  1  0.574501  0.772133  0.318790  1
  Zr  Zr46  1  0.001998  0.130604  0.270885  1
  Zr  Zr47  1  0.956128  0.284101  0.293473  1
  Zr  Zr48  1  0.905387  0.439342  0.318262  1
  Zr  Zr49  1  0.289753  0.953830  0.293825  1
  Zr  Zr50  1  0.238636  0.105947  0.318336  1
  Zr  Zr51  1  0.667206  0.965048  0.270814  1
  Zr  Zr52  1  0.622575  0.117460  0.293445  1
  Zr  Zr53  1  0.571974  0.272477  0.318263  1
  Zr  Zr54  1  0.904685  0.939688  0.319233  1
  Zr  Zr55  1  0.100253  0.693941  0.305738  1
  Zr  Zr56  1  0.767222  0.528759  0.306101  1
  Zr  Zr57  1  0.713421  0.683342  0.331830  1
  Zr  Zr58  1  0.099485  0.195225  0.305855  1
  Zr  Zr59  1  0.045809  0.350550  0.331635  1
  Zr  Zr60  1  0.146387  0.540657  0.283452  1
  Zr  Zr61  1  0.433241  0.362091  0.306078  1
  Zr  Zr62  1  0.379797  0.516716  0.331778  1
  Zr  Zr63  1  0.478835  0.707313  0.283388  1
  Zr  Zr64  1  0.765520  0.028847  0.306006  1
  Zr  Zr65  1  0.712682  0.183544  0.331667  1
  Zr  Zr66  1  0.811743  0.374674  0.282422  1
  Zr  Zr67  1  0.047483  0.850226  0.332866  1
  Zr  Zr68  1  0.144565  0.042421  0.282220  1
  Zr  Zr69  1  0.431835  0.861314  0.305451  1
  Zr  Zr70  1  0.379668  0.017480  0.332146  1
  Zr  Zr71  1  0.478020  0.208061  0.282388  1
  Zr  Zr72  1  0.811576  0.876026  0.281422  1
  Zr  Zr73  1  0.143884  0.664710  0.370462  1
  Zr  Zr74  1  0.810507  0.498396  0.370908  1
  Zr  Zr75  1  0.762540  0.653148  0.396688  1
  Zr  Zr76  1  0.143607  0.165286  0.370620  1
  Zr  Zr77  1  0.095886  0.319781  0.396356  1
  Zr  Zr78  1  0.047983  0.474158  0.421866  1
  Zr  Zr79  1  0.477236  0.331915  0.370771  1
  Zr  Zr80  1  0.429463  0.486342  0.396489  1
  Zr  Zr81  1  0.381486  0.640912  0.421818  1
  Zr  Zr82  1  0.810216  0.998634  0.370798  1
  Zr  Zr83  1  0.762708  0.152944  0.396377  1
  Zr  Zr84  1  0.714708  0.307382  0.421894  1
  Zr  Zr85  1  0.095810  0.819521  0.396645  1
  Zr  Zr86  1  0.048370  0.974189  0.422100  1
  Zr  Zr87  1  0.477101  0.831700  0.370140  1
  Zr  Zr88  1  0.429180  0.986145  0.396328  1
  Zr  Zr89  1  0.381378  0.140891  0.421933  1
  Zr  Zr90  1  0.857739  0.843769  0.344402  1
  Zr  Zr91  1  0.001122  0.753822  0.357237  1
  Zr  Zr92  1  0.667722  0.588062  0.357688  1
  Zr  Zr93  1  0.619712  0.742205  0.383460  1
  Zr  Zr94  1  0.001284  0.254758  0.357506  1
  Zr  Zr95  1  0.952481  0.408954  0.383309  1
  Zr  Zr96  1  0.905681  0.563541  0.409326  1
  Zr  Zr97  1  0.334744  0.421344  0.357698  1
  Zr  Zr98  1  0.286318  0.575488  0.383541  1
  Zr  Zr99  1  0.238970  0.730115  0.409156  1
  Zr  Zr100  1  0.667923  0.088083  0.357586  1
  Zr  Zr101  1  0.619216  0.242140  0.383307  1
  Zr  Zr102  1  0.572320  0.396903  0.409110  1
  Zr  Zr103  1  0.952667  0.909083  0.383876  1
  Zr  Zr104  1  0.905503  0.063612  0.409124  1
  Zr  Zr105  1  0.334304  0.920777  0.356803  1
  Zr  Zr106  1  0.285820  0.075808  0.383469  1
  Zr  Zr107  1  0.238838  0.230299  0.408993  1
  Zr  Zr108  1  0.572382  0.896691  0.408887  1
  Zr  Zr109  1  0.048596  0.724178  0.421991  1
  Zr  Zr110  1  0.715221  0.557823  0.422270  1
  Zr  Zr111  1  0.810402  0.748037  0.370203  1
  Zr  Zr112  1  0.190990  0.261190  0.344508  1
  Zr  Zr113  1  0.143162  0.414807  0.370501  1
  Zr  Zr114  1  0.095751  0.569436  0.396608  1
  Zr  Zr115  1  0.524734  0.427747  0.344623  1
  Zr  Zr116  1  0.476511  0.581468  0.370431  1
  Zr  Zr117  1  0.428932  0.736414  0.396390  1
  Zr  Zr118  1  0.858080  0.094095  0.344396  1
  Zr  Zr119  1  0.809967  0.247973  0.370524  1
  Zr  Zr120  1  0.762431  0.402697  0.396639  1
  Zr  Zr121  1  0.144043  0.914771  0.370823  1
  Zr  Zr122  1  0.095809  0.069563  0.396642  1
  Zr  Zr123  1  0.524098  0.927482  0.344438  1
  Zr  Zr124  1  0.476628  0.081537  0.370681  1
  Zr  Zr125  1  0.429120  0.236103  0.396583  1
  Zr  Zr126  1  0.762716  0.902703  0.396394  1
  Zr  Zr127  1  0.953440  0.658992  0.383744  1
  Zr  Zr128  1  0.620044  0.492566  0.384246  1
  Zr  Zr129  1  0.571976  0.646892  0.409257  1
  Zr  Zr130  1  0.953341  0.159118  0.384096  1
  Zr  Zr131  1  0.905449  0.313414  0.409213  1
  Zr  Zr132  1  0.000484  0.504145  0.357004  1
  Zr  Zr133  1  0.286699  0.325936  0.384188  1
  Zr  Zr134  1  0.238829  0.480089  0.409323  1
  Zr  Zr135  1  0.334198  0.671013  0.357008  1
  Zr  Zr136  1  0.619742  0.992500  0.384164  1
  Zr  Zr137  1  0.572183  0.146778  0.409259  1
  Zr  Zr138  1  0.667176  0.337023  0.357189  1
  Zr  Zr139  1  0.905588  0.813319  0.408926  1
  Zr  Zr140  1  0.000621  0.004027  0.357582  1
  Zr  Zr141  1  0.286380  0.825771  0.383325  1
  Zr  Zr142  1  0.239169  0.980042  0.409123  1
  Zr  Zr143  1  0.333722  0.170497  0.357178  1
  Zr  Zr144  1  0.667951  0.837070  0.357161  1
  Zr  Zr145  1  0.000667  0.628922  0.447955  1
  Zr  Zr146  1  0.667372  0.462249  0.448035  1
  Zr  Zr147  1  0.619723  0.616923  0.473646  1
  Zr  Zr148  1  0.000672  0.128850  0.447983  1
  Zr  Zr149  1  0.953051  0.283462  0.473540  1
  Zr  Zr150  1  0.905281  0.438106  0.499276  1
  Zr  Zr151  1  0.334016  0.295535  0.447974  1
  Zr  Zr152  1  0.286351  0.450229  0.473689  1
  Zr  Zr153  1  0.238592  0.604697  0.499277  1
  Zr  Zr154  1  0.667359  0.962065  0.447900  1
  Zr  Zr155  1  0.619747  0.116818  0.473606  1
  Zr  Zr156  1  0.572024  0.271381  0.499229  1
  Zr  Zr157  1  0.953212  0.783394  0.473489  1
  Zr  Zr158  1  0.905378  0.937965  0.499248  1
  Zr  Zr159  1  0.333876  0.795565  0.447735  1
  Zr  Zr160  1  0.286559  0.950077  0.473430  1
  Zr  Zr161  1  0.238698  0.104721  0.499182  1
  Zr  Zr162  1  0.715070  0.807346  0.421846  1
  Zr  Zr163  1  0.857873  0.718309  0.434940  1
  Zr  Zr164  1  0.524288  0.551773  0.435081  1
  Zr  Zr165  1  0.476647  0.706142  0.460600  1
  Zr  Zr166  1  0.857638  0.218264  0.435075  1
  Zr  Zr167  1  0.810085  0.372656  0.460708  1
  Zr  Zr168  1  0.762586  0.527600  0.486575  1
  Zr  Zr169  1  0.190906  0.385058  0.435103  1
  Zr  Zr170  1  0.143357  0.539395  0.460742  1
  Zr  Zr171  1  0.095967  0.694116  0.486466  1
  Zr  Zr172  1  0.524232  0.051617  0.435113  1
  Zr  Zr173  1  0.476827  0.206030  0.460681  1
  Zr  Zr174  1  0.429218  0.360877  0.486506  1
  Zr  Zr175  1  0.810296  0.872593  0.460543  1
  Zr  Zr176  1  0.762554  0.027469  0.486468  1
  Zr  Zr177  1  0.191204  0.884817  0.435031  1
  Zr  Zr178  1  0.143629  0.039374  0.460689  1
  Zr  Zr179  1  0.095887  0.194156  0.486397  1
  Zr  Zr180  1  0.429195  0.860773  0.486254  1
  Zr  Zr181  1  0.905518  0.688178  0.499385  1
  Zr  Zr182  1  0.572119  0.521552  0.499380  1
  Zr  Zr183  1  0.667168  0.712238  0.447856  1
  Zr  Zr184  1  0.048426  0.224414  0.422110  1
  Zr  Zr185  1  0.000441  0.378879  0.447745  1
  Zr  Zr186  1  0.952992  0.533493  0.473603  1
  Zr  Zr187  1  0.381868  0.391092  0.422273  1
  Zr  Zr188  1  0.333868  0.545549  0.447829  1
  Zr  Zr189  1  0.286311  0.700073  0.473453  1
  Zr  Zr190  1  0.714996  0.057739  0.422216  1
  Zr  Zr191  1  0.667209  0.212141  0.447768  1
  Zr  Zr192  1  0.619665  0.366761  0.473518  1
  Zr  Zr193  1  0.000619  0.878768  0.447903  1
  Zr  Zr194  1  0.953060  0.033409  0.473571  1
  Zr  Zr195  1  0.381685  0.890813  0.421719  1
  Zr  Zr196  1  0.333905  0.045515  0.447734  1
  Zr  Zr197  1  0.286319  0.200108  0.473446  1
  Zr  Zr198  1  0.619729  0.866630  0.473391  1
  Zr  Zr199  1  0.810332  0.622964  0.460858  1
  Zr  Zr200  1  0.477017  0.456263  0.460737  1
  Zr  Zr201  1  0.429077  0.610837  0.486357  1
  Zr  Zr202  1  0.810303  0.122826  0.460717  1
  Zr  Zr203  1  0.762407  0.277399  0.486421  1
  Zr  Zr204  1  0.857656  0.468183  0.435059  1
  Zr  Zr205  1  0.143613  0.289544  0.460619  1
  Zr  Zr206  1  0.095643  0.444192  0.486443  1
  Zr  Zr207  1  0.191037  0.634816  0.434956  1
  Zr  Zr208  1  0.476969  0.956021  0.460527  1
  Zr  Zr209  1  0.429106  0.110776  0.486404  1
  Zr  Zr210  1  0.524388  0.301531  0.434956  1
  Zr  Zr211  1  0.762545  0.777380  0.486365  1
  Zr  Zr212  1  0.857623  0.968292  0.435038  1
  Zr  Zr213  1  0.143645  0.789402  0.460769  1
  Zr  Zr214  1  0.095918  0.944047  0.486472  1
  Zr  Zr215  1  0.190974  0.134990  0.434923  1
  Zr  Zr216  1  0.524362  0.801574  0.434759  1
  Zr  Zr217  1  0.857768  0.592855  0.525199  1
  Zr  Zr218  1  0.524417  0.426126  0.525068  1
  Zr  Zr219  1  0.476860  0.580706  0.550707  1
  Zr  Zr220  1  0.857839  0.092697  0.525108  1
  Zr  Zr221  1  0.810222  0.247289  0.550804  1
  Zr  Zr222  1  0.762547  0.401814  0.576482  1
  Zr  Zr223  1  0.191156  0.259343  0.524948  1
  Zr  Zr224  1  0.143420  0.414087  0.550729  1
  Zr  Zr225  1  0.095672  0.568704  0.576749  1
  Zr  Zr226  1  0.524453  0.926032  0.524967  1
  Zr  Zr227  1  0.476950  0.080674  0.550778  1
  Zr  Zr228  1  0.429197  0.235060  0.576340  1
  Zr  Zr229  1  0.810241  0.747329  0.550768  1
  Zr  Zr230  1  0.762255  0.901715  0.576301  1
  Zr  Zr231  1  0.191097  0.759390  0.525094  1
  Zr  Zr232  1  0.143653  0.913955  0.550833  1
  Zr  Zr233  1  0.095686  0.068425  0.576421  1
  Zr  Zr234  1  0.571929  0.771350  0.499177  1
  Zr  Zr235  1  0.714963  0.682110  0.512230  1
  Zr  Zr236  1  0.381569  0.515469  0.512170  1
  Zr  Zr237  1  0.333726  0.669978  0.537756  1
  Zr  Zr238  1  0.715047  0.182040  0.512163  1
  Zr  Zr239  1  0.667169  0.336690  0.537914  1
  Zr  Zr240  1  0.619804  0.491266  0.563625  1
  Zr  Zr241  1  0.048277  0.348729  0.512049  1
  Zr  Zr242  1  0.000387  0.503529  0.537995  1
  Zr  Zr243  1  0.953084  0.657983  0.563771  1
  Zr  Zr244  1  0.381735  0.015384  0.512072  1
  Zr  Zr245  1  0.333864  0.169968  0.537830  1
  Zr  Zr246  1  0.286559  0.324484  0.563509  1
  Zr  Zr247  1  0.667071  0.836563  0.537806  1
  Zr  Zr248  1  0.619740  0.991281  0.563583  1
  Zr  Zr249  1  0.048427  0.848649  0.512229  1
  Zr  Zr250  1  0.000539  0.003244  0.537924  1
  Zr  Zr251  1  0.953102  0.157874  0.563648  1
  Zr  Zr252  1  0.286377  0.824724  0.563538  1
  Zr  Zr253  1  0.762569  0.652073  0.576717  1
  Zr  Zr254  1  0.429140  0.485367  0.576558  1
  Zr  Zr255  1  0.524302  0.676027  0.525011  1
  Zr  Zr256  1  0.905426  0.188082  0.499356  1
  Zr  Zr257  1  0.857680  0.342652  0.524971  1
  Zr  Zr258  1  0.810079  0.497440  0.550782  1
  Zr  Zr259  1  0.238734  0.354829  0.499338  1
  Zr  Zr260  1  0.190876  0.509447  0.525153  1
  Zr  Zr261  1  0.143497  0.663926  0.550789  1
  Zr  Zr262  1  0.572108  0.021404  0.499310  1
  Zr  Zr263  1  0.524437  0.175991  0.524965  1
  Zr  Zr264  1  0.476747  0.330707  0.550638  1
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