# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.37944172
_cell_length_b   27.83519109
_cell_length_c   47.59435272
_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   21363.0040755
_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  0.157390  0.729735  0.271906  1
  Zr  Zr2  1  0.681977  0.526913  0.344127  1
  Zr  Zr3  1  0.779629  0.719852  0.293460  1
  Zr  Zr4  1  0.158212  0.230397  0.271556  1
  Zr  Zr5  1  0.114537  0.386281  0.293139  1
  Zr  Zr6  1  0.065375  0.538986  0.317509  1
  Zr  Zr7  1  0.491057  0.397096  0.271838  1
  Zr  Zr8  1  0.445202  0.552611  0.293229  1
  Zr  Zr9  1  0.397927  0.704997  0.316803  1
  Zr  Zr10  1  0.825215  0.064166  0.271506  1
  Zr  Zr11  1  0.780310  0.218103  0.292521  1
  Zr  Zr12  1  0.729401  0.374512  0.318137  1
  Zr  Zr13  1  0.112927  0.883739  0.292484  1
  Zr  Zr14  1  0.062554  0.040116  0.317932  1
  Zr  Zr15  1  0.492271  0.896667  0.271609  1
  Zr  Zr16  1  0.447235  0.051102  0.292406  1
  Zr  Zr17  1  0.395705  0.207315  0.318161  1
  Zr  Zr18  1  0.730759  0.872272  0.316759  1
  Zr  Zr19  1  0.257346  0.794754  0.304704  1
  Zr  Zr20  1  0.922304  0.628481  0.304803  1
  Zr  Zr21  1  0.871100  0.783991  0.330455  1
  Zr  Zr22  1  0.255696  0.296445  0.304774  1
  Zr  Zr23  1  0.205270  0.450369  0.330683  1
  Zr  Zr24  1  0.298865  0.640957  0.282699  1
  Zr  Zr25  1  0.589213  0.463055  0.304968  1
  Zr  Zr26  1  0.538563  0.616940  0.330363  1
  Zr  Zr27  1  0.632829  0.807792  0.282641  1
  Zr  Zr28  1  0.923088  0.129310  0.304731  1
  Zr  Zr29  1  0.872095  0.283351  0.331775  1
  Zr  Zr30  1  0.969443  0.474469  0.283459  1
  Zr  Zr31  1  0.205269  0.949358  0.331587  1
  Zr  Zr32  1  0.303030  0.142412  0.281421  1
  Zr  Zr33  1  0.590724  0.961922  0.304580  1
  Zr  Zr34  1  0.538545  0.116526  0.331704  1
  Zr  Zr35  1  0.636595  0.309426  0.281555  1
  Zr  Zr36  1  0.968936  0.974758  0.281510  1
  Zr  Zr37  1  0.063820  0.790174  0.318544  1
  Zr  Zr38  1  0.732684  0.622663  0.317166  1
  Zr  Zr39  1  0.681418  0.775755  0.343907  1
  Zr  Zr40  1  0.062801  0.291307  0.318071  1
  Zr  Zr41  1  0.015065  0.443199  0.344174  1
  Zr  Zr42  1  0.111558  0.634405  0.293441  1
  Zr  Zr43  1  0.397492  0.457575  0.318714  1
  Zr  Zr44  1  0.348467  0.609141  0.344053  1
  Zr  Zr45  1  0.446101  0.801308  0.293103  1
  Zr  Zr46  1  0.729616  0.124020  0.318248  1
  Zr  Zr47  1  0.824836  0.313841  0.271561  1
  Zr  Zr48  1  0.780165  0.469522  0.293247  1
  Zr  Zr49  1  0.157279  0.979658  0.271359  1
  Zr  Zr50  1  0.113549  0.134581  0.292449  1
  Zr  Zr51  1  0.396454  0.957027  0.318047  1
  Zr  Zr52  1  0.491054  0.147243  0.271431  1
  Zr  Zr53  1  0.447418  0.301064  0.292757  1
  Zr  Zr54  1  0.780106  0.968683  0.292854  1
  Zr  Zr55  1  0.206465  0.699451  0.332085  1
  Zr  Zr56  1  0.872468  0.533829  0.330466  1
  Zr  Zr57  1  0.969880  0.724706  0.282688  1
  Zr  Zr58  1  0.205332  0.199928  0.331706  1
  Zr  Zr59  1  0.305019  0.392071  0.282530  1
  Zr  Zr60  1  0.255656  0.544869  0.305147  1
  Zr  Zr61  1  0.539281  0.366417  0.332013  1
  Zr  Zr62  1  0.635244  0.558016  0.283483  1
  Zr  Zr63  1  0.590124  0.710757  0.304731  1
  Zr  Zr64  1  0.872395  0.033142  0.331777  1
  Zr  Zr65  1  0.969955  0.226232  0.281493  1
  Zr  Zr66  1  0.922627  0.379626  0.304851  1
  Zr  Zr67  1  0.302846  0.892555  0.281522  1
  Zr  Zr68  1  0.256003  0.045407  0.304465  1
  Zr  Zr69  1  0.539599  0.866373  0.331877  1
  Zr  Zr70  1  0.636379  0.059864  0.281481  1
  Zr  Zr71  1  0.589608  0.212450  0.304762  1
  Zr  Zr72  1  0.921825  0.878191  0.304596  1
  Zr  Zr73  1  0.015095  0.693084  0.343871  1
  Zr  Zr74  1  0.539179  0.488021  0.421689  1
  Zr  Zr75  1  0.635236  0.679083  0.368862  1
  Zr  Zr76  1  0.015995  0.193110  0.343515  1
  Zr  Zr77  1  0.967712  0.347343  0.369783  1
  Zr  Zr78  1  0.920114  0.500831  0.395609  1
  Zr  Zr79  1  0.349115  0.359968  0.343835  1
  Zr  Zr80  1  0.301056  0.513330  0.369709  1
  Zr  Zr81  1  0.253700  0.666789  0.395905  1
  Zr  Zr82  1  0.682403  0.026260  0.343584  1
  Zr  Zr83  1  0.634774  0.180442  0.369682  1
  Zr  Zr84  1  0.587229  0.333876  0.395836  1
  Zr  Zr85  1  0.967861  0.846486  0.369215  1
  Zr  Zr86  1  0.920402  0.999943  0.395388  1
  Zr  Zr87  1  0.349371  0.859316  0.343638  1
  Zr  Zr88  1  0.301437  1.013398  0.369426  1
  Zr  Zr89  1  0.253705  0.167129  0.395502  1
  Zr  Zr90  1  0.586698  0.833314  0.395601  1
  Zr  Zr91  1  0.110973  0.756910  0.383041  1
  Zr  Zr92  1  0.777950  0.590427  0.382256  1
  Zr  Zr93  1  0.729844  0.743470  0.408140  1
  Zr  Zr94  1  0.110472  0.257644  0.382789  1
  Zr  Zr95  1  0.063118  0.410949  0.408660  1
  Zr  Zr96  1  0.158436  0.602381  0.356464  1
  Zr  Zr97  1  0.444209  0.424125  0.383194  1
  Zr  Zr98  1  0.396414  0.577254  0.408676  1
  Zr  Zr99  1  0.491915  0.768309  0.355941  1
  Zr  Zr100  1  0.777355  0.090485  0.382871  1
  Zr  Zr101  1  0.730064  0.244198  0.408373  1
  Zr  Zr102  1  0.825011  0.437182  0.356491  1
  Zr  Zr103  1  0.063405  0.910196  0.408121  1
  Zr  Zr104  1  0.158951  0.102706  0.356178  1
  Zr  Zr105  1  0.444130  0.923684  0.382806  1
  Zr  Zr106  1  0.396711  0.077192  0.408129  1
  Zr  Zr107  1  0.492246  0.269677  0.356506  1
  Zr  Zr108  1  0.825310  0.935379  0.355791  1
  Zr  Zr109  1  0.920018  0.750445  0.395339  1
  Zr  Zr110  1  0.586966  0.584038  0.395687  1
  Zr  Zr111  1  0.539406  0.736961  0.420951  1
  Zr  Zr112  1  0.920486  0.250652  0.395674  1
  Zr  Zr113  1  0.872228  0.404772  0.421481  1
  Zr  Zr114  1  0.968450  0.596377  0.368921  1
  Zr  Zr115  1  0.253727  0.417331  0.395682  1
  Zr  Zr116  1  0.205709  0.570875  0.421512  1
  Zr  Zr117  1  0.302614  0.762787  0.369244  1
  Zr  Zr118  1  0.587152  0.083786  0.395602  1
  Zr  Zr119  1  0.682654  0.276285  0.343603  1
  Zr  Zr120  1  0.634598  0.430725  0.369883  1
  Zr  Zr121  1  0.015612  0.942121  0.343353  1
  Zr  Zr122  1  0.968334  0.096998  0.369569  1
  Zr  Zr123  1  0.254002  0.916908  0.395632  1
  Zr  Zr124  1  0.349022  0.109253  0.343398  1
  Zr  Zr125  1  0.301200  0.264052  0.369651  1
  Zr  Zr126  1  0.635628  0.929716  0.369125  1
  Zr  Zr127  1  0.063123  0.660490  0.408319  1
  Zr  Zr128  1  0.729814  0.494465  0.408660  1
  Zr  Zr129  1  0.825758  0.686186  0.355901  1
  Zr  Zr130  1  0.063441  0.160808  0.408201  1
  Zr  Zr131  1  0.158816  0.353802  0.356419  1
  Zr  Zr132  1  0.110788  0.506871  0.382514  1
  Zr  Zr133  1  0.396677  0.327603  0.408520  1
  Zr  Zr134  1  0.492298  0.520429  0.356711  1
  Zr  Zr135  1  0.444160  0.673111  0.382171  1
  Zr  Zr136  1  0.730224  0.993703  0.408062  1
  Zr  Zr137  1  0.825861  0.186382  0.356419  1
  Zr  Zr138  1  0.777063  0.340932  0.382858  1
  Zr  Zr139  1  0.159765  0.852498  0.356391  1
  Zr  Zr140  1  0.110363  1.006798  0.382646  1
  Zr  Zr141  1  0.396977  0.826896  0.408173  1
  Zr  Zr142  1  0.492656  0.019342  0.356209  1
  Zr  Zr143  1  0.443600  0.173884  0.382814  1
  Zr  Zr144  1  0.776964  0.839969  0.382052  1
  Zr  Zr145  1  0.872854  0.654161  0.420983  1
  Zr  Zr146  1  0.395619  0.449144  0.499422  1
  Zr  Zr147  1  0.491262  0.641343  0.447317  1
  Zr  Zr148  1  0.872682  0.154413  0.421341  1
  Zr  Zr149  1  0.824585  0.308321  0.447369  1
  Zr  Zr150  1  0.776580  0.462194  0.473385  1
  Zr  Zr151  1  0.205773  0.321371  0.421450  1
  Zr  Zr152  1  0.157945  0.474901  0.447441  1
  Zr  Zr153  1  0.110021  0.628554  0.473260  1
  Zr  Zr154  1  0.539659  0.987432  0.421086  1
  Zr  Zr155  1  0.491285  0.141405  0.447245  1
  Zr  Zr156  1  0.443423  0.295304  0.473292  1
  Zr  Zr157  1  0.824377  0.807900  0.446984  1
  Zr  Zr158  1  0.776924  0.961613  0.472833  1
  Zr  Zr159  1  0.206546  0.820601  0.421254  1
  Zr  Zr160  1  0.157942  0.974517  0.447182  1
  Zr  Zr161  1  0.110164  0.128421  0.472909  1
  Zr  Zr162  1  0.443697  0.794911  0.472976  1
  Zr  Zr163  1  0.967354  0.718258  0.460099  1
  Zr  Zr164  1  0.633994  0.551881  0.460497  1
  Zr  Zr165  1  0.586286  0.705268  0.485974  1
  Zr  Zr166  1  0.967567  0.218352  0.460177  1
  Zr  Zr167  1  0.919330  0.372374  0.486240  1
  Zr  Zr168  1  0.015230  0.564602  0.434197  1
  Zr  Zr169  1  0.300799  0.385142  0.460428  1
  Zr  Zr170  1  0.252767  0.538906  0.486428  1
  Zr  Zr171  1  0.348941  0.730864  0.434200  1
  Zr  Zr172  1  0.634405  0.051475  0.460040  1
  Zr  Zr173  1  0.586137  0.205432  0.486159  1
  Zr  Zr174  1  0.681703  0.398250  0.434598  1
  Zr  Zr175  1  0.919488  0.871916  0.485844  1
  Zr  Zr176  1  0.015114  0.064460  0.434207  1
  Zr  Zr177  1  0.301041  0.884740  0.460167  1
  Zr  Zr178  1  0.252841  0.038590  0.485902  1
  Zr  Zr179  1  0.348338  0.231474  0.434388  1
  Zr  Zr180  1  0.681899  0.897598  0.434004  1
  Zr  Zr181  1  0.776861  0.711743  0.472949  1
  Zr  Zr182  1  0.443387  0.545378  0.473522  1
  Zr  Zr183  1  0.395695  0.698914  0.499113  1
  Zr  Zr184  1  0.776903  0.211948  0.473153  1
  Zr  Zr185  1  0.728849  0.365723  0.499162  1
  Zr  Zr186  1  0.824627  0.558348  0.447306  1
  Zr  Zr187  1  0.110046  0.378825  0.473366  1
  Zr  Zr188  1  0.062198  0.532449  0.499116  1
  Zr  Zr189  1  0.158069  0.724605  0.447471  1
  Zr  Zr190  1  0.443742  0.045035  0.472900  1
  Zr  Zr191  1  0.539135  0.237766  0.421443  1
  Zr  Zr192  1  0.491371  0.391608  0.447631  1
  Zr  Zr193  1  0.872423  0.903886  0.420941  1
  Zr  Zr194  1  0.824780  0.057930  0.447194  1
  Zr  Zr195  1  0.110389  0.878281  0.472996  1
  Zr  Zr196  1  0.205811  0.070838  0.421124  1
  Zr  Zr197  1  0.157961  0.224917  0.447239  1
  Zr  Zr198  1  0.491331  0.891276  0.447260  1
  Zr  Zr199  1  0.919536  0.622212  0.485979  1
  Zr  Zr200  1  0.586103  0.455671  0.486426  1
  Zr  Zr201  1  0.682134  0.647718  0.434138  1
  Zr  Zr202  1  0.919566  0.122027  0.486003  1
  Zr  Zr203  1  0.015017  0.314927  0.434511  1
  Zr  Zr204  1  0.967215  0.468585  0.460365  1
  Zr  Zr205  1  0.252743  0.288960  0.486174  1
  Zr  Zr206  1  0.348418  0.481413  0.434700  1
  Zr  Zr207  1  0.300707  0.634892  0.460500  1
  Zr  Zr208  1  0.586364  0.955279  0.485872  1
  Zr  Zr209  1  0.681901  0.148072  0.434417  1
  Zr  Zr210  1  0.634122  0.301675  0.460352  1
  Zr  Zr211  1  0.015182  0.814441  0.434242  1
  Zr  Zr212  1  0.967475  0.967943  0.459966  1
  Zr  Zr213  1  0.253183  0.788563  0.486067  1
  Zr  Zr214  1  0.348620  0.981222  0.434281  1
  Zr  Zr215  1  0.300816  0.134820  0.459995  1
  Zr  Zr216  1  0.633990  0.801300  0.460047  1
  Zr  Zr217  1  0.728905  0.615771  0.499114  1
  Zr  Zr218  1  0.252147  0.410589  0.577082  1
  Zr  Zr219  1  0.347531  0.603003  0.525322  1
  Zr  Zr220  1  0.729083  0.115588  0.499006  1
  Zr  Zr221  1  0.680947  0.269355  0.524998  1
  Zr  Zr222  1  0.633199  0.423174  0.550964  1
  Zr  Zr223  1  0.062290  0.282445  0.499073  1
  Zr  Zr224  1  0.014118  0.436364  0.525149  1
  Zr  Zr225  1  0.966445  0.590073  0.550697  1
  Zr  Zr226  1  0.395652  0.948904  0.498988  1
  Zr  Zr227  1  0.347828  0.102487  0.524640  1
  Zr  Zr228  1  0.299783  0.256446  0.550695  1
  Zr  Zr229  1  0.680872  0.769498  0.524831  1
  Zr  Zr230  1  0.633222  0.923099  0.550636  1
  Zr  Zr231  1  0.062330  0.782248  0.499040  1
  Zr  Zr232  1  0.014373  0.935992  0.524755  1
  Zr  Zr233  1  0.966489  0.089621  0.550678  1
  Zr  Zr234  1  0.300039  0.756439  0.550865  1
  Zr  Zr235  1  0.823663  0.679913  0.537756  1
  Zr  Zr236  1  0.490402  0.513314  0.538230  1
  Zr  Zr237  1  0.442528  0.666987  0.564051  1
  Zr  Zr238  1  0.823888  0.179569  0.537827  1
  Zr  Zr239  1  0.776022  0.333151  0.563709  1
  Zr  Zr240  1  0.871390  0.526125  0.512129  1
  Zr  Zr241  1  0.157023  0.346610  0.538031  1
  Zr  Zr242  1  0.109362  0.500145  0.563888  1
  Zr  Zr243  1  0.204916  0.692539  0.512242  1
  Zr  Zr244  1  0.490649  1.012831  0.537657  1
  Zr  Zr245  1  0.442875  0.166341  0.563534  1
  Zr  Zr246  1  0.538273  0.359211  0.512247  1
  Zr  Zr247  1  0.775710  0.833565  0.563659  1
  Zr  Zr248  1  0.871690  0.025691  0.511842  1
  Zr  Zr249  1  0.157331  0.846265  0.537802  1
  Zr  Zr250  1  0.109090  0.999992  0.563728  1
  Zr  Zr251  1  0.205033  0.192379  0.511779  1
  Zr  Zr252  1  0.538237  0.859134  0.511938  1
  Zr  Zr253  1  0.633323  0.673348  0.550889  1
  Zr  Zr254  1  0.300044  0.506725  0.551215  1
  Zr  Zr255  1  0.251609  0.660600  0.577221  1
  Zr  Zr256  1  0.633338  0.172973  0.550817  1
  Zr  Zr257  1  0.585018  0.326795  0.576967  1
  Zr  Zr258  1  0.680789  0.519736  0.525308  1
  Zr  Zr259  1  0.966611  0.339917  0.550850  1
  Zr  Zr260  1  0.918029  0.493950  0.576898  1
  Zr  Zr261  1  0.014229  0.686291  0.525016  1
  Zr  Zr262  1  0.299899  1.006333  0.550694  1
  Zr  Zr263  1  0.395549  0.198912  0.498962  1
  Zr  Zr264  1  0.347677  0.352880  0.525183  1
  Zr  Zr265  1  0.728812  0.865513  0.498800  1
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  Zr  Zr319  1  0.632305  0.795272  0.641814  1
  Zr  Zr320  1  0.728100  0.987222  0.589431  1
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  Zr  Zr334  1  0.156182  0.968369  0.628906  1
  Zr  Zr335  1  0.251977  0.159821  0.576394  1
  Zr  Zr336  1  0.204145  0.314418  0.602473  1
  Zr  Zr337  1  0.584961  0.827214  0.576835  1
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  Zr  Zr341  1  0.871048  0.147176  0.602463  1
  Zr  Zr342  1  0.204699  0.814068  0.602432  1
  Zr  Zr343  1  0.632676  0.546182  0.642176  1
  Zr  Zr344  1  0.299344  0.378985  0.642103  1
  Zr  Zr345  1  0.394574  0.571150  0.590048  1
  Zr  Zr346  1  0.632907  0.044533  0.641635  1
  Zr  Zr347  1  0.727927  0.237042  0.589606  1
  Zr  Zr348  1  0.680531  0.390398  0.615340  1
  Zr  Zr349  1  0.966035  0.210949  0.641616  1
  Zr  Zr350  1  0.061123  0.404214  0.589933  1
  Zr  Zr351  1  0.013622  0.557731  0.615069  1
  Zr  Zr352  1  0.299405  0.878442  0.641796  1
  Zr  Zr353  1  0.394829  0.070317  0.589353  1
  Zr  Zr354  1  0.347116  0.223595  0.614932  1
  Zr  Zr355  1  0.727813  0.737779  0.589607  1
  Zr  Zr356  1  0.679992  0.890956  0.615526  1
  Zr  Zr357  1  0.965814  0.712764  0.641728  1
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  Zr  Zr362  1  0.967219  0.334677  0.726375  1
  Zr  Zr363  1  0.060739  0.524563  0.679509  1
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  Zr  Zr432  1  0.202211  0.686538  0.693274  1
