# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.39743660
_cell_length_b   28.57184893
_cell_length_c   47.32812486
_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   21829.6714761
_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  0.290670  0.702617  0.292671  1
  Zr  Zr2  1  0.957757  0.537148  0.293067  1
  Zr  Zr3  1  0.910482  0.689179  0.317880  1
  Zr  Zr4  1  0.292012  0.203155  0.292590  1
  Zr  Zr5  1  0.243196  0.356530  0.319161  1
  Zr  Zr6  1  0.191907  0.510400  0.344295  1
  Zr  Zr7  1  0.625500  0.370965  0.292962  1
  Zr  Zr8  1  0.577544  0.522472  0.318000  1
  Zr  Zr9  1  0.525059  0.677135  0.344296  1
  Zr  Zr10  1  0.958382  0.036475  0.292545  1
  Zr  Zr11  1  0.909550  0.190073  0.319062  1
  Zr  Zr12  1  0.858564  0.343692  0.344225  1
  Zr  Zr13  1  0.242710  0.856569  0.319080  1
  Zr  Zr14  1  0.191904  0.010078  0.344110  1
  Zr  Zr15  1  0.624822  0.869670  0.292556  1
  Zr  Zr16  1  0.576166  0.023348  0.319073  1
  Zr  Zr17  1  0.525335  0.176775  0.344104  1
  Zr  Zr18  1  0.858273  0.843738  0.344212  1
  Zr  Zr19  1  0.147944  0.793022  0.281371  1
  Zr  Zr20  1  0.813348  0.625380  0.282402  1
  Zr  Zr21  1  0.768302  0.777504  0.304595  1
  Zr  Zr22  1  0.149211  0.293622  0.281205  1
  Zr  Zr23  1  0.100869  0.444969  0.304687  1
  Zr  Zr24  1  0.049824  0.600705  0.330979  1
  Zr  Zr25  1  0.480907  0.459297  0.282284  1
  Zr  Zr26  1  0.435362  0.610652  0.304659  1
  Zr  Zr27  1  0.383115  0.767149  0.331913  1
  Zr  Zr28  1  0.815458  0.127042  0.281155  1
  Zr  Zr29  1  0.767138  0.278470  0.304602  1
  Zr  Zr30  1  0.716886  0.434113  0.331050  1
  Zr  Zr31  1  0.100801  0.944507  0.304738  1
  Zr  Zr32  1  0.050242  0.100464  0.331913  1
  Zr  Zr33  1  0.481788  0.960295  0.281213  1
  Zr  Zr34  1  0.434186  0.111121  0.304721  1
  Zr  Zr35  1  0.383830  0.267116  0.331965  1
  Zr  Zr36  1  0.716571  0.933910  0.331894  1
  Zr  Zr37  1  0.337331  0.798017  0.269884  1
  Zr  Zr38  1  0.858505  0.594394  0.344412  1
  Zr  Zr39  1  0.957783  0.787142  0.292897  1
  Zr  Zr40  1  0.339066  0.298214  0.269954  1
  Zr  Zr41  1  0.291536  0.450912  0.292703  1
  Zr  Zr42  1  0.243472  0.605626  0.317859  1
  Zr  Zr43  1  0.525586  0.427840  0.344519  1
  Zr  Zr44  1  0.624030  0.620515  0.293004  1
  Zr  Zr45  1  0.574214  0.772675  0.317148  1
  Zr  Zr46  1  0.005321  0.131533  0.269896  1
  Zr  Zr47  1  0.958748  0.284326  0.292577  1
  Zr  Zr48  1  0.910107  0.439274  0.317917  1
  Zr  Zr49  1  0.291476  0.951091  0.292464  1
  Zr  Zr50  1  0.240665  0.106256  0.317229  1
  Zr  Zr51  1  0.671268  0.964969  0.269822  1
  Zr  Zr52  1  0.624969  0.117835  0.292428  1
  Zr  Zr53  1  0.574195  0.273089  0.317226  1
  Zr  Zr54  1  0.907295  0.939517  0.317183  1
  Zr  Zr55  1  0.101027  0.694993  0.304536  1
  Zr  Zr56  1  0.768534  0.528490  0.304601  1
  Zr  Zr57  1  0.715737  0.684369  0.331031  1
  Zr  Zr58  1  0.102057  0.195877  0.305057  1
  Zr  Zr59  1  0.048482  0.350534  0.330770  1
  Zr  Zr60  1  0.147800  0.540934  0.282412  1
  Zr  Zr61  1  0.436096  0.362555  0.305109  1
  Zr  Zr62  1  0.382355  0.517015  0.330873  1
  Zr  Zr63  1  0.478756  0.708803  0.281359  1
  Zr  Zr64  1  0.768518  0.029187  0.304918  1
  Zr  Zr65  1  0.714638  0.184278  0.330589  1
  Zr  Zr66  1  0.815234  0.374367  0.282384  1
  Zr  Zr67  1  0.048360  0.851098  0.331044  1
  Zr  Zr68  1  0.146899  0.041694  0.281374  1
  Zr  Zr69  1  0.435033  0.862301  0.304898  1
  Zr  Zr70  1  0.381207  0.017438  0.330697  1
  Zr  Zr71  1  0.480540  0.208414  0.281394  1
  Zr  Zr72  1  0.812599  0.875499  0.281293  1
  Zr  Zr73  1  0.145844  0.665417  0.369193  1
  Zr  Zr74  1  0.812467  0.498661  0.369377  1
  Zr  Zr75  1  0.764431  0.653456  0.395581  1
  Zr  Zr76  1  0.145982  0.165685  0.369750  1
  Zr  Zr77  1  0.098208  0.320112  0.395493  1
  Zr  Zr78  1  0.050218  0.474638  0.420891  1
  Zr  Zr79  1  0.479340  0.332150  0.369904  1
  Zr  Zr80  1  0.431342  0.486818  0.395756  1
  Zr  Zr81  1  0.383818  0.641095  0.420889  1
  Zr  Zr82  1  0.812534  0.999064  0.369637  1
  Zr  Zr83  1  0.764706  0.153546  0.395336  1
  Zr  Zr84  1  0.716722  0.307918  0.420795  1
  Zr  Zr85  1  0.097990  0.819954  0.395375  1
  Zr  Zr86  1  0.050109  0.974531  0.420864  1
  Zr  Zr87  1  0.479298  0.832272  0.369619  1
  Zr  Zr88  1  0.431415  0.986744  0.395396  1
  Zr  Zr89  1  0.383430  0.141118  0.420872  1
  Zr  Zr90  1  0.717010  0.807784  0.420783  1
  Zr  Zr91  1  0.003405  0.754662  0.355984  1
  Zr  Zr92  1  0.669814  0.588079  0.356053  1
  Zr  Zr93  1  0.621347  0.742722  0.382366  1
  Zr  Zr94  1  0.003516  0.255140  0.356669  1
  Zr  Zr95  1  0.954967  0.409298  0.382514  1
  Zr  Zr96  1  0.907675  0.563916  0.408199  1
  Zr  Zr97  1  0.336593  0.421770  0.356737  1
  Zr  Zr98  1  0.288410  0.575846  0.382546  1
  Zr  Zr99  1  0.241024  0.730490  0.407971  1
  Zr  Zr100  1  0.670124  0.088539  0.356507  1
  Zr  Zr101  1  0.621265  0.242692  0.382264  1
  Zr  Zr102  1  0.574465  0.397303  0.408315  1
  Zr  Zr103  1  0.954466  0.909417  0.382365  1
  Zr  Zr104  1  0.907672  0.064033  0.407980  1
  Zr  Zr105  1  0.336795  0.921738  0.356525  1
  Zr  Zr106  1  0.287856  0.075910  0.382300  1
  Zr  Zr107  1  0.241085  0.230644  0.408099  1
  Zr  Zr108  1  0.574415  0.897262  0.407974  1
  Zr  Zr109  1  0.193013  0.761325  0.343521  1
  Zr  Zr110  1  0.717290  0.558055  0.420916  1
  Zr  Zr111  1  0.812586  0.748327  0.369371  1
  Zr  Zr112  1  0.193514  0.261534  0.343621  1
  Zr  Zr113  1  0.145291  0.415177  0.369498  1
  Zr  Zr114  1  0.097807  0.570053  0.395517  1
  Zr  Zr115  1  0.384023  0.391532  0.421323  1
  Zr  Zr116  1  0.479116  0.581544  0.369349  1
  Zr  Zr117  1  0.431178  0.736563  0.395619  1
  Zr  Zr118  1  0.859931  0.094996  0.343509  1
  Zr  Zr119  1  0.811941  0.248568  0.369443  1
  Zr  Zr120  1  0.764442  0.403280  0.395513  1
  Zr  Zr121  1  0.145486  0.915145  0.369596  1
  Zr  Zr122  1  0.097841  0.069805  0.395552  1
  Zr  Zr123  1  0.526523  0.928195  0.343526  1
  Zr  Zr124  1  0.478699  0.081742  0.369511  1
  Zr  Zr125  1  0.431208  0.236427  0.395621  1
  Zr  Zr126  1  0.764443  0.903180  0.395537  1
  Zr  Zr127  1  0.955480  0.659476  0.382593  1
  Zr  Zr128  1  0.622269  0.492847  0.382717  1
  Zr  Zr129  1  0.574314  0.647069  0.408127  1
  Zr  Zr130  1  0.955514  0.159713  0.383168  1
  Zr  Zr131  1  0.907544  0.313878  0.408263  1
  Zr  Zr132  1  0.002905  0.504725  0.356107  1
  Zr  Zr133  1  0.288851  0.326306  0.383278  1
  Zr  Zr134  1  0.240783  0.480560  0.408346  1
  Zr  Zr135  1  0.336347  0.670760  0.356233  1
  Zr  Zr136  1  0.622134  0.993021  0.383163  1
  Zr  Zr137  1  0.574225  0.147159  0.408189  1
  Zr  Zr138  1  0.669281  0.337932  0.355944  1
  Zr  Zr139  1  0.907790  0.813697  0.408058  1
  Zr  Zr140  1  0.002492  0.004120  0.356108  1
  Zr  Zr141  1  0.288682  0.826250  0.383164  1
  Zr  Zr142  1  0.240952  0.980457  0.408215  1
  Zr  Zr143  1  0.335935  0.170765  0.356159  1
  Zr  Zr144  1  0.669312  0.837311  0.356031  1
  Zr  Zr145  1  0.002659  0.629336  0.446845  1
  Zr  Zr146  1  0.669389  0.462720  0.446907  1
  Zr  Zr147  1  0.621930  0.617218  0.472512  1
  Zr  Zr148  1  0.002779  0.129280  0.446955  1
  Zr  Zr149  1  0.955121  0.283981  0.472630  1
  Zr  Zr150  1  0.907280  0.438485  0.498230  1
  Zr  Zr151  1  0.336142  0.295970  0.447055  1
  Zr  Zr152  1  0.288509  0.450674  0.472730  1
  Zr  Zr153  1  0.240683  0.605114  0.498258  1
  Zr  Zr154  1  0.669442  0.962581  0.446935  1
  Zr  Zr155  1  0.621833  0.117230  0.472537  1
  Zr  Zr156  1  0.573978  0.271803  0.498240  1
  Zr  Zr157  1  0.955276  0.783830  0.472446  1
  Zr  Zr158  1  0.907392  0.938420  0.498143  1
  Zr  Zr159  1  0.336079  0.795880  0.446978  1
  Zr  Zr160  1  0.288573  0.950526  0.472577  1
  Zr  Zr161  1  0.240715  0.105093  0.498208  1
  Zr  Zr162  1  0.574060  0.771757  0.498202  1
  Zr  Zr163  1  0.859888  0.718637  0.433957  1
  Zr  Zr164  1  0.526606  0.552020  0.434030  1
  Zr  Zr165  1  0.478934  0.706391  0.459660  1
  Zr  Zr166  1  0.859677  0.218825  0.434060  1
  Zr  Zr167  1  0.812054  0.373166  0.459647  1
  Zr  Zr168  1  0.764641  0.527960  0.485412  1
  Zr  Zr169  1  0.193064  0.385502  0.434147  1
  Zr  Zr170  1  0.145429  0.539879  0.459684  1
  Zr  Zr171  1  0.097992  0.694553  0.485343  1
  Zr  Zr172  1  0.526388  0.052063  0.434087  1
  Zr  Zr173  1  0.478827  0.206365  0.459684  1
  Zr  Zr174  1  0.431325  0.361333  0.485611  1
  Zr  Zr175  1  0.812272  0.873034  0.459577  1
  Zr  Zr176  1  0.764660  0.027908  0.485381  1
  Zr  Zr177  1  0.193056  0.885357  0.434108  1
  Zr  Zr178  1  0.145546  0.039714  0.459644  1
  Zr  Zr179  1  0.097976  0.194616  0.485483  1
  Zr  Zr180  1  0.431365  0.861212  0.485441  1
  Zr  Zr181  1  0.050582  0.724615  0.420851  1
  Zr  Zr182  1  0.574237  0.521977  0.498412  1
  Zr  Zr183  1  0.669230  0.712616  0.446782  1
  Zr  Zr184  1  0.050634  0.224861  0.421248  1
  Zr  Zr185  1  0.002586  0.379319  0.446817  1
  Zr  Zr186  1  0.955009  0.533865  0.472505  1
  Zr  Zr187  1  0.240892  0.355324  0.498436  1
  Zr  Zr188  1  0.335936  0.545982  0.446929  1
  Zr  Zr189  1  0.288466  0.700403  0.472459  1
  Zr  Zr190  1  0.717261  0.058210  0.421127  1
  Zr  Zr191  1  0.669201  0.212617  0.446708  1
  Zr  Zr192  1  0.621695  0.367221  0.472554  1
  Zr  Zr193  1  0.002592  0.879217  0.446712  1
  Zr  Zr194  1  0.955068  0.033811  0.472416  1
  Zr  Zr195  1  0.383956  0.891433  0.421147  1
  Zr  Zr196  1  0.335922  0.045875  0.446754  1
  Zr  Zr197  1  0.288405  0.200470  0.472496  1
  Zr  Zr198  1  0.621818  0.867102  0.472426  1
  Zr  Zr199  1  0.812314  0.623270  0.459735  1
  Zr  Zr200  1  0.479090  0.456698  0.459913  1
  Zr  Zr201  1  0.431284  0.611155  0.485442  1
  Zr  Zr202  1  0.812418  0.123314  0.459615  1
  Zr  Zr203  1  0.764371  0.277920  0.485368  1
  Zr  Zr204  1  0.859697  0.468641  0.433904  1
  Zr  Zr205  1  0.145801  0.290007  0.459736  1
  Zr  Zr206  1  0.097792  0.444613  0.485433  1
  Zr  Zr207  1  0.193127  0.635323  0.433828  1
  Zr  Zr208  1  0.479135  0.956558  0.459668  1
  Zr  Zr209  1  0.431132  0.111132  0.485407  1
  Zr  Zr210  1  0.526413  0.301904  0.434041  1
  Zr  Zr211  1  0.764577  0.777809  0.485351  1
  Zr  Zr212  1  0.859707  0.968667  0.433875  1
  Zr  Zr213  1  0.145739  0.789823  0.459613  1
  Zr  Zr214  1  0.097846  0.944475  0.485386  1
  Zr  Zr215  1  0.193093  0.135263  0.433936  1
  Zr  Zr216  1  0.526470  0.801980  0.433909  1
  Zr  Zr217  1  0.859804  0.593218  0.524118  1
  Zr  Zr218  1  0.526480  0.426611  0.524219  1
  Zr  Zr219  1  0.479012  0.581115  0.549895  1
  Zr  Zr220  1  0.859921  0.093118  0.523949  1
  Zr  Zr221  1  0.812173  0.247836  0.549694  1
  Zr  Zr222  1  0.764294  0.402318  0.575447  1
  Zr  Zr223  1  0.193225  0.259849  0.524045  1
  Zr  Zr224  1  0.145566  0.414539  0.549795  1
  Zr  Zr225  1  0.097523  0.568902  0.575371  1
  Zr  Zr226  1  0.526592  0.926456  0.524056  1
  Zr  Zr227  1  0.478963  0.081047  0.549797  1
  Zr  Zr228  1  0.431225  0.235483  0.575433  1
  Zr  Zr229  1  0.812347  0.747778  0.549792  1
  Zr  Zr230  1  0.764375  0.902214  0.575366  1
  Zr  Zr231  1  0.193223  0.759790  0.524059  1
  Zr  Zr232  1  0.145695  0.914410  0.549807  1
  Zr  Zr233  1  0.097870  0.068813  0.575328  1
  Zr  Zr234  1  0.430964  0.735457  0.575400  1
  Zr  Zr235  1  0.717093  0.682503  0.511177  1
  Zr  Zr236  1  0.383762  0.515893  0.511324  1
  Zr  Zr237  1  0.335837  0.670310  0.536904  1
  Zr  Zr238  1  0.717046  0.182487  0.511039  1
  Zr  Zr239  1  0.669020  0.337194  0.536888  1
  Zr  Zr240  1  0.621741  0.491821  0.562706  1
  Zr  Zr241  1  0.050377  0.349221  0.511146  1
  Zr  Zr242  1  0.002355  0.503782  0.536872  1
  Zr  Zr243  1  0.955080  0.658457  0.562636  1
  Zr  Zr244  1  0.383800  0.015780  0.511144  1
  Zr  Zr245  1  0.335866  0.170388  0.536883  1
  Zr  Zr246  1  0.288587  0.325035  0.562641  1
  Zr  Zr247  1  0.669211  0.837030  0.536837  1
  Zr  Zr248  1  0.621833  0.991662  0.562621  1
  Zr  Zr249  1  0.050463  0.849124  0.511110  1
  Zr  Zr250  1  0.002583  0.003688  0.536809  1
  Zr  Zr251  1  0.955271  0.158302  0.562532  1
  Zr  Zr252  1  0.288490  0.825027  0.562669  1
  Zr  Zr253  1  0.907530  0.688578  0.498318  1
  Zr  Zr254  1  0.431452  0.485889  0.575868  1
  Zr  Zr255  1  0.526451  0.676380  0.523981  1
  Zr  Zr256  1  0.907508  0.188598  0.498319  1
  Zr  Zr257  1  0.859633  0.343147  0.524017  1
  Zr  Zr258  1  0.812097  0.497780  0.549675  1
  Zr  Zr259  1  0.098057  0.319097  0.575510  1
  Zr  Zr260  1  0.193037  0.509805  0.524082  1
  Zr  Zr261  1  0.145440  0.664401  0.549590  1
  Zr  Zr262  1  0.574199  0.021850  0.498338  1
  Zr  Zr263  1  0.526416  0.176365  0.523952  1
  Zr  Zr264  1  0.478739  0.331154  0.549775  1
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