# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.20880565
_cell_length_b   16.19709946
_cell_length_c   49.52709445
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr252
_cell_volume   12371.8167104
_cell_formula_units_Z   252
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  0.747949  0.085038  0.334874  1
  Zr  Zr2  1  0.198491  0.865502  0.271593  1
  Zr  Zr3  1  0.124432  0.123767  0.310938  1
  Zr  Zr4  1  0.494703  0.164330  0.290638  1
  Zr  Zr5  1  0.827437  0.830613  0.290660  1
  Zr  Zr6  1  0.160229  0.496137  0.290677  1
  Zr  Zr7  1  0.525792  0.538481  0.272060  1
  Zr  Zr8  1  0.455117  0.792216  0.310787  1
  Zr  Zr9  1  0.788083  0.459200  0.310845  1
  Zr  Zr10  1  0.956732  0.290557  0.310843  1
  Zr  Zr11  1  0.289700  0.957626  0.310784  1
  Zr  Zr12  1  0.327971  0.330055  0.290653  1
  Zr  Zr13  1  0.582490  0.250497  0.334869  1
  Zr  Zr14  1  0.035637  0.028636  0.272067  1
  Zr  Zr15  1  0.362665  0.701340  0.271593  1
  Zr  Zr16  1  0.621265  0.626921  0.310939  1
  Zr  Zr17  1  0.661717  0.997336  0.290641  1
  Zr  Zr18  1  0.993514  0.662848  0.290681  1
  Zr  Zr19  1  0.769548  0.272057  0.321531  1
  Zr  Zr20  1  0.101708  0.937931  0.324624  1
  Zr  Zr21  1  0.142281  0.310816  0.301043  1
  Zr  Zr22  1  0.514681  0.349343  0.280820  1
  Zr  Zr23  1  0.846617  0.017465  0.280833  1
  Zr  Zr24  1  0.178949  0.681683  0.280540  1
  Zr  Zr25  1  0.435353  0.604289  0.324625  1
  Zr  Zr26  1  0.476078  0.978593  0.300908  1
  Zr  Zr27  1  0.808290  0.644811  0.301051  1
  Zr  Zr28  1  0.933879  0.107561  0.322598  1
  Zr  Zr29  1  0.268230  0.770812  0.324584  1
  Zr  Zr30  1  0.309861  0.144737  0.301016  1
  Zr  Zr31  1  0.678959  0.181712  0.281606  1
  Zr  Zr32  1  0.012252  0.849040  0.280479  1
  Zr  Zr33  1  0.346308  0.514992  0.280474  1
  Zr  Zr34  1  0.605018  0.436420  0.322564  1
  Zr  Zr35  1  0.642222  0.812388  0.301024  1
  Zr  Zr36  1  0.974375  0.476897  0.300998  1
  Zr  Zr37  1  0.629022  0.964801  0.401043  1
  Zr  Zr38  1  0.080977  0.750782  0.334794  1
  Zr  Zr39  1  1.001905  0.006063  0.379219  1
  Zr  Zr40  1  0.375155  0.043823  0.355633  1
  Zr  Zr41  1  0.708158  0.711409  0.355712  1
  Zr  Zr42  1  0.041984  0.377183  0.355546  1
  Zr  Zr43  1  0.416384  0.416921  0.334636  1
  Zr  Zr44  1  0.335987  0.671334  0.379851  1
  Zr  Zr45  1  0.670170  0.338011  0.378335  1
  Zr  Zr46  1  0.835685  0.172495  0.378349  1
  Zr  Zr47  1  0.168994  0.838327  0.379853  1
  Zr  Zr48  1  0.209029  0.210535  0.355706  1
  Zr  Zr49  1  0.462529  0.131290  0.401039  1
  Zr  Zr50  1  0.914382  0.918923  0.334645  1
  Zr  Zr51  1  0.248244  0.583516  0.334791  1
  Zr  Zr52  1  0.503741  0.504227  0.379203  1
  Zr  Zr53  1  0.541447  0.877535  0.355637  1
  Zr  Zr54  1  0.874809  0.544362  0.355550  1
  Zr  Zr55  1  0.649199  0.151524  0.390397  1
  Zr  Zr56  1  0.982267  0.818780  0.390303  1
  Zr  Zr57  1  0.022696  0.191342  0.366572  1
  Zr  Zr58  1  0.395522  0.230818  0.345279  1
  Zr  Zr59  1  0.728354  0.897993  0.345285  1
  Zr  Zr60  1  0.061518  0.563981  0.345144  1
  Zr  Zr61  1  0.316463  0.484584  0.390296  1
  Zr  Zr62  1  0.355916  0.858248  0.367257  1
  Zr  Zr63  1  0.689016  0.525009  0.366569  1
  Zr  Zr64  1  0.815735  0.985336  0.390352  1
  Zr  Zr65  1  0.149131  0.651450  0.390354  1
  Zr  Zr66  1  0.189738  0.024780  0.367245  1
  Zr  Zr67  1  0.561559  0.064028  0.345320  1
  Zr  Zr68  1  0.894862  0.731441  0.345176  1
  Zr  Zr69  1  0.228974  0.397326  0.345170  1
  Zr  Zr70  1  0.483016  0.318054  0.390344  1
  Zr  Zr71  1  0.522455  0.692064  0.367247  1
  Zr  Zr72  1  0.855466  0.357781  0.365932  1
  Zr  Zr73  1  0.510305  0.845816  0.468354  1
  Zr  Zr74  1  0.962423  0.631658  0.400909  1
  Zr  Zr75  1  0.883218  0.885748  0.446055  1
  Zr  Zr76  1  0.256773  0.925552  0.423647  1
  Zr  Zr77  1  0.590198  0.592152  0.423291  1
  Zr  Zr78  1  0.923193  0.258918  0.422774  1
  Zr  Zr79  1  0.296183  0.298045  0.401024  1
  Zr  Zr80  1  0.216834  0.551995  0.446030  1
  Zr  Zr81  1  0.550053  0.218666  0.446017  1
  Zr  Zr82  1  0.716549  0.052172  0.446020  1
  Zr  Zr83  1  0.049879  0.718949  0.446034  1
  Zr  Zr84  1  0.090002  0.092354  0.423293  1
  Zr  Zr85  1  0.343782  0.012338  0.468352  1
  Zr  Zr86  1  0.795777  0.798453  0.401031  1
  Zr  Zr87  1  0.129390  0.464691  0.400906  1
  Zr  Zr88  1  0.383632  0.385334  0.446048  1
  Zr  Zr89  1  0.423393  0.758932  0.423648  1
  Zr  Zr90  1  0.756767  0.425339  0.422771  1
  Zr  Zr91  1  0.530000  0.032082  0.457031  1
  Zr  Zr92  1  0.863278  0.698980  0.456879  1
  Zr  Zr93  1  0.903010  0.072853  0.434784  1
  Zr  Zr94  1  0.276522  0.111680  0.412056  1
  Zr  Zr95  1  0.609474  0.778729  0.412060  1
  Zr  Zr96  1  0.942678  0.444878  0.411536  1
  Zr  Zr97  1  0.196899  0.365359  0.456873  1
  Zr  Zr98  1  0.236683  0.738822  0.435395  1
  Zr  Zr99  1  0.570720  0.405142  0.434774  1
  Zr  Zr100  1  0.696614  0.865668  0.457019  1
  Zr  Zr101  1  0.030004  0.532084  0.456748  1
  Zr  Zr102  1  0.069682  0.906055  0.435180  1
  Zr  Zr103  1  0.442879  0.945088  0.412077  1
  Zr  Zr104  1  0.776048  0.611892  0.411782  1
  Zr  Zr105  1  0.109692  0.278253  0.411779  1
  Zr  Zr106  1  0.363585  0.198695  0.457013  1
  Zr  Zr107  1  0.403922  0.571816  0.435171  1
  Zr  Zr108  1  0.736820  0.238958  0.434537  1
  Zr  Zr109  1  0.391516  0.726507  0.535894  1
  Zr  Zr110  1  0.843547  0.512312  0.467801  1
  Zr  Zr111  1  0.763904  0.766329  0.512930  1
  Zr  Zr112  1  0.137317  0.806237  0.491041  1
  Zr  Zr113  1  0.471138  0.472535  0.490861  1
  Zr  Zr114  1  0.803980  0.139534  0.490630  1
  Zr  Zr115  1  0.177149  0.178960  0.468121  1
  Zr  Zr116  1  0.097537  0.432527  0.512729  1
  Zr  Zr117  1  0.430907  0.099206  0.513082  1
  Zr  Zr118  1  0.597311  0.932802  0.513086  1
  Zr  Zr119  1  0.930631  0.599434  0.512733  1
  Zr  Zr120  1  0.970591  0.973083  0.490868  1
  Zr  Zr121  1  0.224702  0.893322  0.535896  1
  Zr  Zr122  1  0.676930  0.679178  0.468124  1
  Zr  Zr123  1  0.010286  0.345574  0.467799  1
  Zr  Zr124  1  0.264434  0.265798  0.512921  1
  Zr  Zr125  1  0.304291  0.639264  0.491037  1
  Zr  Zr126  1  0.637590  0.305924  0.490627  1
  Zr  Zr127  1  0.411059  0.912919  0.524655  1
  Zr  Zr128  1  0.744218  0.579642  0.524133  1
  Zr  Zr129  1  0.784046  0.952852  0.501809  1
  Zr  Zr130  1  0.157306  0.992833  0.479675  1
  Zr  Zr131  1  0.490851  0.659286  0.479673  1
  Zr  Zr132  1  0.823944  0.325919  0.479071  1
  Zr  Zr133  1  0.077790  0.246067  0.524130  1
  Zr  Zr134  1  0.117402  0.619324  0.501797  1
  Zr  Zr135  1  0.450931  0.285966  0.501803  1
  Zr  Zr136  1  0.577662  0.746343  0.524502  1
  Zr  Zr137  1  0.910920  0.412770  0.523922  1
  Zr  Zr138  1  0.950711  0.786173  0.501833  1
  Zr  Zr139  1  0.324063  0.826048  0.479842  1
  Zr  Zr140  1  0.657483  0.492537  0.479292  1
  Zr  Zr141  1  0.990562  0.159459  0.479295  1
  Zr  Zr142  1  0.244487  0.079517  0.524499  1
  Zr  Zr143  1  0.284251  0.452633  0.501827  1
  Zr  Zr144  1  0.617398  0.119318  0.501753  1
  Zr  Zr145  1  0.272157  0.607052  0.602635  1
  Zr  Zr146  1  0.724651  0.393048  0.535340  1
  Zr  Zr147  1  0.644993  0.646898  0.580640  1
  Zr  Zr148  1  0.018054  0.686534  0.557602  1
  Zr  Zr149  1  0.351752  0.353179  0.557571  1
  Zr  Zr150  1  0.684791  0.020028  0.557510  1
  Zr  Zr151  1  0.057998  0.060004  0.535675  1
  Zr  Zr152  1  0.978388  0.313119  0.580128  1
  Zr  Zr153  1  0.311751  0.980163  0.580943  1
  Zr  Zr154  1  0.478475  0.813439  0.580943  1
  Zr  Zr155  1  0.811446  0.480067  0.580131  1
  Zr  Zr156  1  0.851454  0.853478  0.557579  1
  Zr  Zr157  1  0.105491  0.773722  0.602639  1
  Zr  Zr158  1  0.558205  0.559798  0.535672  1
  Zr  Zr159  1  0.891250  0.226446  0.535341  1
  Zr  Zr160  1  0.145214  0.146670  0.580637  1
  Zr  Zr161  1  0.184805  0.519781  0.557598  1
  Zr  Zr162  1  0.518307  0.186514  0.557506  1
  Zr  Zr163  1  0.292232  0.793860  0.591955  1
  Zr  Zr164  1  0.625629  0.460404  0.591670  1
  Zr  Zr165  1  0.664387  0.833573  0.569131  1
  Zr  Zr166  1  0.038168  0.873459  0.546831  1
  Zr  Zr167  1  0.371702  0.539924  0.546825  1
  Zr  Zr168  1  0.704822  0.206573  0.546519  1
  Zr  Zr169  1  0.958781  0.127245  0.591672  1
  Zr  Zr170  1  0.998056  0.499772  0.568581  1
  Zr  Zr171  1  0.331863  0.166098  0.569121  1
  Zr  Zr172  1  0.459112  0.627181  0.591937  1
  Zr  Zr173  1  0.791944  0.293561  0.591417  1
  Zr  Zr174  1  0.830928  0.667070  0.568757  1
  Zr  Zr175  1  0.204837  0.706594  0.546852  1
  Zr  Zr176  1  0.538377  0.373250  0.546657  1
  Zr  Zr177  1  0.871496  0.040129  0.546662  1
  Zr  Zr178  1  0.125556  0.960738  0.591942  1
  Zr  Zr179  1  0.165359  0.332637  0.568745  1
  Zr  Zr180  1  0.498027  0.999743  0.569282  1
  Zr  Zr181  1  0.153792  0.486824  0.668935  1
  Zr  Zr182  1  0.605803  0.273918  0.602442  1
  Zr  Zr183  1  0.526906  0.527824  0.647898  1
  Zr  Zr184  1  0.898019  0.567930  0.624282  1
  Zr  Zr185  1  0.233271  0.232647  0.625152  1
  Zr  Zr186  1  0.565022  0.900517  0.625661  1
  Zr  Zr187  1  0.939064  0.940779  0.602588  1
  Zr  Zr188  1  0.859689  0.194775  0.647753  1
  Zr  Zr189  1  0.192741  0.861055  0.647798  1
  Zr  Zr190  1  0.359609  0.694181  0.647794  1
  Zr  Zr191  1  0.693337  0.361132  0.647751  1
  Zr  Zr192  1  0.731126  0.734792  0.625172  1
  Zr  Zr193  1  0.985529  0.655089  0.668943  1
  Zr  Zr194  1  0.439218  0.440623  0.602581  1
  Zr  Zr195  1  0.772358  0.107358  0.602445  1
  Zr  Zr196  1  0.026384  0.028353  0.647906  1
  Zr  Zr197  1  0.066404  0.399543  0.624266  1
  Zr  Zr198  1  0.398976  0.066563  0.625658  1
  Zr  Zr199  1  0.172710  0.674067  0.658460  1
  Zr  Zr200  1  0.507004  0.341265  0.658174  1
  Zr  Zr201  1  0.546543  0.714309  0.637431  1
  Zr  Zr202  1  0.918626  0.754091  0.613289  1
  Zr  Zr203  1  0.252568  0.420148  0.613280  1
  Zr  Zr204  1  0.585582  0.087102  0.613105  1
  Zr  Zr205  1  0.839914  0.008358  0.658179  1
  Zr  Zr206  1  0.878896  0.380403  0.636161  1
  Zr  Zr207  1  0.212790  0.048060  0.637433  1
  Zr  Zr208  1  0.340054  0.507702  0.658354  1
  Zr  Zr209  1  0.673202  0.174554  0.658070  1
  Zr  Zr210  1  0.712695  0.547468  0.636819  1
  Zr  Zr211  1  0.085322  0.586850  0.613407  1
  Zr  Zr212  1  0.419384  0.253577  0.613146  1
  Zr  Zr213  1  0.752057  0.920900  0.613154  1
  Zr  Zr214  1  0.006351  0.841415  0.658361  1
  Zr  Zr215  1  0.045950  0.214196  0.636813  1
  Zr  Zr216  1  0.379566  0.881089  0.637390  1
  Zr  Zr217  1  0.035682  0.375107  0.731166  1
  Zr  Zr218  1  0.486553  0.153675  0.668577  1
  Zr  Zr219  1  0.407483  0.408765  0.712792  1
  Zr  Zr220  1  0.779792  0.446328  0.692452  1
  Zr  Zr221  1  0.111694  0.115168  0.692549  1
  Zr  Zr222  1  0.445560  0.779655  0.692070  1
  Zr  Zr223  1  0.818778  0.822393  0.668660  1
  Zr  Zr224  1  0.741103  0.075669  0.712663  1
  Zr  Zr225  1  0.074211  0.742623  0.712855  1
  Zr  Zr226  1  0.241426  0.575375  0.712851  1
  Zr  Zr227  1  0.574481  0.242288  0.712660  1
  Zr  Zr228  1  0.613807  0.613054  0.692544  1
  Zr  Zr229  1  0.874132  0.536679  0.731175  1
  Zr  Zr230  1  0.321107  0.320063  0.668649  1
  Zr  Zr231  1  0.652391  0.987836  0.668581  1
  Zr  Zr232  1  0.907591  0.908687  0.712800  1
  Zr  Zr233  1  0.944981  0.281114  0.692449  1
  Zr  Zr234  1  0.278283  0.946944  0.692075  1
  Zr  Zr235  1  0.055915  0.556989  0.722997  1
  Zr  Zr236  1  0.391201  0.222986  0.721732  1
  Zr  Zr237  1  0.427226  0.594540  0.702461  1
  Zr  Zr238  1  0.796242  0.636978  0.680709  1
  Zr  Zr239  1  0.135670  0.297543  0.680670  1
  Zr  Zr240  1  0.465304  0.966658  0.682240  1
  Zr  Zr241  1  0.721932  0.892266  0.721739  1
  Zr  Zr242  1  0.759198  0.260496  0.702394  1
  Zr  Zr243  1  0.093255  0.928531  0.702469  1
  Zr  Zr244  1  0.223055  0.388192  0.722523  1
  Zr  Zr245  1  0.556467  0.057524  0.721700  1
  Zr  Zr246  1  0.593114  0.427809  0.702474  1
  Zr  Zr247  1  0.966503  0.467772  0.678746  1
  Zr  Zr248  1  0.300475  0.131989  0.682085  1
  Zr  Zr249  1  0.630641  0.801824  0.682090  1
  Zr  Zr250  1  0.887171  0.724152  0.722539  1
  Zr  Zr251  1  0.926512  0.094414  0.702483  1
  Zr  Zr252  1  0.259889  0.761175  0.702395  1
