# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.39632759
_cell_length_b   28.55512164
_cell_length_c   47.34621475
_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   21823.7541898
_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  0.286850  0.702152  0.294481  1
  Zr  Zr2  1  0.954654  0.537025  0.294893  1
  Zr  Zr3  1  0.906538  0.688586  0.319860  1
  Zr  Zr4  1  0.287641  0.202618  0.294517  1
  Zr  Zr5  1  0.238834  0.356092  0.321073  1
  Zr  Zr6  1  0.187870  0.509584  0.346218  1
  Zr  Zr7  1  0.621371  0.369125  0.294560  1
  Zr  Zr8  1  0.572802  0.522399  0.321098  1
  Zr  Zr9  1  0.521374  0.676219  0.346057  1
  Zr  Zr10  1  0.954961  0.033520  0.293963  1
  Zr  Zr11  1  0.905735  0.189277  0.320993  1
  Zr  Zr12  1  0.854694  0.342781  0.346065  1
  Zr  Zr13  1  0.236617  0.856125  0.320195  1
  Zr  Zr14  1  0.188195  0.009642  0.346158  1
  Zr  Zr15  1  0.621365  0.869281  0.294371  1
  Zr  Zr16  1  0.571724  0.022959  0.321182  1
  Zr  Zr17  1  0.521258  0.176133  0.346061  1
  Zr  Zr18  1  -0.000203  0.881237  0.271568  1
  Zr  Zr19  1  0.143534  0.792558  0.282387  1
  Zr  Zr20  1  0.809826  0.625390  0.284161  1
  Zr  Zr21  1  0.763635  0.776813  0.306420  1
  Zr  Zr22  1  0.144688  0.293095  0.283136  1
  Zr  Zr23  1  0.096388  0.444462  0.306577  1
  Zr  Zr24  1  0.046068  0.600006  0.333079  1
  Zr  Zr25  1  0.478533  0.459644  0.283188  1
  Zr  Zr26  1  0.430739  0.610224  0.306687  1
  Zr  Zr27  1  0.379316  0.766595  0.333714  1
  Zr  Zr28  1  0.811913  0.125859  0.283168  1
  Zr  Zr29  1  0.763628  0.277098  0.306702  1
  Zr  Zr30  1  0.713250  0.433069  0.333880  1
  Zr  Zr31  1  0.097676  0.944590  0.307119  1
  Zr  Zr32  1  0.046031  0.099430  0.333686  1
  Zr  Zr33  1  0.477713  0.959849  0.283175  1
  Zr  Zr34  1  0.429994  0.110632  0.306697  1
  Zr  Zr35  1  0.379577  0.266535  0.333891  1
  Zr  Zr36  1  0.711901  0.933491  0.333807  1
  Zr  Zr37  1  0.335192  0.797011  0.271673  1
  Zr  Zr38  1  0.854676  0.593959  0.346368  1
  Zr  Zr39  1  0.953901  0.785631  0.294335  1
  Zr  Zr40  1  0.334522  0.297700  0.271871  1
  Zr  Zr41  1  0.288035  0.450323  0.294570  1
  Zr  Zr42  1  0.239611  0.604983  0.319896  1
  Zr  Zr43  1  0.668407  0.464146  0.271843  1
  Zr  Zr44  1  0.620527  0.617039  0.294468  1
  Zr  Zr45  1  0.570060  0.772302  0.319010  1
  Zr  Zr46  1  0.000849  0.130179  0.271853  1
  Zr  Zr47  1  0.954340  0.283877  0.294408  1
  Zr  Zr48  1  0.903519  0.439080  0.319151  1
  Zr  Zr49  1  0.288345  0.950913  0.294355  1
  Zr  Zr50  1  0.236719  0.105771  0.319277  1
  Zr  Zr51  1  0.665722  0.965283  0.271714  1
  Zr  Zr52  1  0.620769  0.117329  0.294363  1
  Zr  Zr53  1  0.570145  0.272223  0.319222  1
  Zr  Zr54  1  0.902445  0.939635  0.320257  1
  Zr  Zr55  1  0.097707  0.693732  0.306614  1
  Zr  Zr56  1  0.765382  0.528557  0.306949  1
  Zr  Zr57  1  0.711136  0.683452  0.332598  1
  Zr  Zr58  1  0.097719  0.195059  0.306833  1
  Zr  Zr59  1  0.043960  0.350299  0.332586  1
  Zr  Zr60  1  0.144335  0.540358  0.284367  1
  Zr  Zr61  1  0.431423  0.361894  0.307068  1
  Zr  Zr62  1  0.377946  0.516303  0.332835  1
  Zr  Zr63  1  0.475911  0.707541  0.283330  1
  Zr  Zr64  1  0.763743  0.028888  0.307015  1
  Zr  Zr65  1  0.710922  0.183296  0.332613  1
  Zr  Zr66  1  0.809908  0.374388  0.283321  1
  Zr  Zr67  1  0.045011  0.850086  0.333722  1
  Zr  Zr68  1  0.143671  0.041650  0.283207  1
  Zr  Zr69  1  0.430818  0.861814  0.306844  1
  Zr  Zr70  1  0.377253  0.016929  0.332770  1
  Zr  Zr71  1  0.476158  0.207845  0.283323  1
  Zr  Zr72  1  0.809738  0.875869  0.282316  1
  Zr  Zr73  1  0.142019  0.664687  0.371268  1
  Zr  Zr74  1  0.808614  0.498195  0.371765  1
  Zr  Zr75  1  0.760513  0.653014  0.397492  1
  Zr  Zr76  1  0.141759  0.165051  0.371584  1
  Zr  Zr77  1  0.093996  0.319549  0.397319  1
  Zr  Zr78  1  0.046031  0.473935  0.422759  1
  Zr  Zr79  1  0.475395  0.331659  0.371759  1
  Zr  Zr80  1  0.427649  0.485993  0.397525  1
  Zr  Zr81  1  0.379641  0.640499  0.422855  1
  Zr  Zr82  1  0.808259  0.998513  0.371806  1
  Zr  Zr83  1  0.760852  0.152727  0.397344  1
  Zr  Zr84  1  0.712799  0.307107  0.422853  1
  Zr  Zr85  1  0.094186  0.819134  0.397366  1
  Zr  Zr86  1  0.046257  0.973968  0.423109  1
  Zr  Zr87  1  0.475438  0.831645  0.371541  1
  Zr  Zr88  1  0.427341  0.986039  0.397320  1
  Zr  Zr89  1  0.379389  0.140583  0.422843  1
  Zr  Zr90  1  0.855669  0.843446  0.345227  1
  Zr  Zr91  1  -0.000449  0.753629  0.358104  1
  Zr  Zr92  1  0.665901  0.587871  0.358510  1
  Zr  Zr93  1  0.617444  0.742006  0.384120  1
  Zr  Zr94  1  -0.000556  0.254539  0.358472  1
  Zr  Zr95  1  0.950559  0.408718  0.384214  1
  Zr  Zr96  1  0.903725  0.563365  0.410172  1
  Zr  Zr97  1  0.332879  0.421064  0.358697  1
  Zr  Zr98  1  0.284361  0.575115  0.384519  1
  Zr  Zr99  1  0.237101  0.729837  0.409916  1
  Zr  Zr100  1  0.666024  0.087948  0.358568  1
  Zr  Zr101  1  0.617329  0.241862  0.384257  1
  Zr  Zr102  1  0.570474  0.396612  0.410108  1
  Zr  Zr103  1  0.950609  0.908811  0.384801  1
  Zr  Zr104  1  0.903593  0.063420  0.410112  1
  Zr  Zr105  1  0.332479  0.920943  0.358310  1
  Zr  Zr106  1  0.283900  0.075412  0.384319  1
  Zr  Zr107  1  0.236930  0.230060  0.409963  1
  Zr  Zr108  1  0.570555  0.896565  0.409863  1
  Zr  Zr109  1  0.189496  0.760396  0.345401  1
  Zr  Zr110  1  0.713337  0.557589  0.423130  1
  Zr  Zr111  1  0.808486  0.747844  0.371077  1
  Zr  Zr112  1  0.189161  0.260982  0.345474  1
  Zr  Zr113  1  0.141237  0.414556  0.371446  1
  Zr  Zr114  1  0.093811  0.569247  0.397486  1
  Zr  Zr115  1  0.522966  0.427460  0.345617  1
  Zr  Zr116  1  0.474816  0.581013  0.371455  1
  Zr  Zr117  1  0.427193  0.735941  0.397433  1
  Zr  Zr118  1  0.856370  0.093930  0.345360  1
  Zr  Zr119  1  0.808150  0.247701  0.371466  1
  Zr  Zr120  1  0.760554  0.402433  0.397562  1
  Zr  Zr121  1  0.141870  0.914583  0.371924  1
  Zr  Zr122  1  0.093961  0.069267  0.397572  1
  Zr  Zr123  1  0.522400  0.927521  0.345431  1
  Zr  Zr124  1  0.474523  0.081231  0.371553  1
  Zr  Zr125  1  0.427198  0.235848  0.397538  1
  Zr  Zr126  1  0.760740  0.902401  0.397257  1
  Zr  Zr127  1  0.951589  0.658849  0.384598  1
  Zr  Zr128  1  0.618278  0.492264  0.385202  1
  Zr  Zr129  1  0.570128  0.646573  0.410147  1
  Zr  Zr130  1  0.951580  0.158858  0.385040  1
  Zr  Zr131  1  0.903540  0.313174  0.410158  1
  Zr  Zr132  1  0.998516  0.503936  0.357888  1
  Zr  Zr133  1  0.284827  0.325697  0.385167  1
  Zr  Zr134  1  0.236909  0.479814  0.410281  1
  Zr  Zr135  1  0.332383  0.670224  0.358161  1
  Zr  Zr136  1  0.617954  0.992388  0.385155  1
  Zr  Zr137  1  0.570193  0.146524  0.410193  1
  Zr  Zr138  1  0.665345  0.336744  0.358142  1
  Zr  Zr139  1  0.903760  0.813020  0.409774  1
  Zr  Zr140  1  0.998646  0.003859  0.358593  1
  Zr  Zr141  1  0.284543  0.825596  0.384809  1
  Zr  Zr142  1  0.237071  0.979880  0.410214  1
  Zr  Zr143  1  0.331806  0.170272  0.358118  1
  Zr  Zr144  1  0.665670  0.836734  0.357885  1
  Zr  Zr145  1  -0.001287  0.628665  0.448829  1
  Zr  Zr146  1  0.665480  0.461964  0.448987  1
  Zr  Zr147  1  0.617834  0.616604  0.474535  1
  Zr  Zr148  1  -0.001226  0.128603  0.448943  1
  Zr  Zr149  1  0.951103  0.283235  0.474509  1
  Zr  Zr150  1  0.903290  0.437809  0.500172  1
  Zr  Zr151  1  0.332087  0.295286  0.448956  1
  Zr  Zr152  1  0.284454  0.449975  0.474693  1
  Zr  Zr153  1  0.236662  0.604368  0.500217  1
  Zr  Zr154  1  0.665476  0.961848  0.448839  1
  Zr  Zr155  1  0.617783  0.116584  0.474563  1
  Zr  Zr156  1  0.570023  0.271082  0.500194  1
  Zr  Zr157  1  0.951266  0.783101  0.474369  1
  Zr  Zr158  1  0.903385  0.937659  0.500140  1
  Zr  Zr159  1  0.332084  0.795195  0.448819  1
  Zr  Zr160  1  0.284575  0.949864  0.474522  1
  Zr  Zr161  1  0.236695  0.104423  0.500145  1
  Zr  Zr162  1  0.712965  0.807059  0.422636  1
  Zr  Zr163  1  0.855913  0.718061  0.435808  1
  Zr  Zr164  1  0.522473  0.551425  0.436078  1
  Zr  Zr165  1  0.474798  0.705743  0.461587  1
  Zr  Zr166  1  0.855757  0.218022  0.436033  1
  Zr  Zr167  1  0.808111  0.372396  0.461651  1
  Zr  Zr168  1  0.760668  0.527298  0.487442  1
  Zr  Zr169  1  0.188997  0.384822  0.436069  1
  Zr  Zr170  1  0.141413  0.539141  0.461643  1
  Zr  Zr171  1  0.094021  0.693815  0.487351  1
  Zr  Zr172  1  0.522306  0.051414  0.436063  1
  Zr  Zr173  1  0.474831  0.205740  0.461623  1
  Zr  Zr174  1  0.427283  0.360624  0.487532  1
  Zr  Zr175  1  0.808316  0.872275  0.461391  1
  Zr  Zr176  1  0.760599  0.027237  0.487423  1
  Zr  Zr177  1  0.189177  0.884604  0.436106  1
  Zr  Zr178  1  0.141593  0.039121  0.461686  1
  Zr  Zr179  1  0.093946  0.193897  0.487362  1
  Zr  Zr180  1  0.427306  0.860499  0.487318  1
  Zr  Zr181  1  0.046673  0.723916  0.422898  1
  Zr  Zr182  1  0.570216  0.521231  0.500380  1
  Zr  Zr183  1  0.665187  0.711958  0.448680  1
  Zr  Zr184  1  0.046542  0.224176  0.423079  1
  Zr  Zr185  1  0.998497  0.378643  0.448673  1
  Zr  Zr186  1  0.951011  0.533222  0.474465  1
  Zr  Zr187  1  0.379992  0.390820  0.423288  1
  Zr  Zr188  1  0.331972  0.545224  0.448834  1
  Zr  Zr189  1  0.284404  0.699716  0.474393  1
  Zr  Zr190  1  0.713101  0.057575  0.423209  1
  Zr  Zr191  1  0.665260  0.211877  0.448722  1
  Zr  Zr192  1  0.617696  0.366488  0.474523  1
  Zr  Zr193  1  -0.001288  0.878425  0.448770  1
  Zr  Zr194  1  0.951032  0.033168  0.474547  1
  Zr  Zr195  1  0.379858  0.890718  0.422980  1
  Zr  Zr196  1  0.331942  0.045264  0.448706  1
  Zr  Zr197  1  0.284338  0.199819  0.474394  1
  Zr  Zr198  1  0.617783  0.866373  0.474305  1
  Zr  Zr199  1  0.808358  0.622713  0.461712  1
  Zr  Zr200  1  0.475137  0.455970  0.461784  1
  Zr  Zr201  1  0.427203  0.610455  0.487372  1
  Zr  Zr202  1  0.808386  0.122615  0.461695  1
  Zr  Zr203  1  0.760431  0.277136  0.487387  1
  Zr  Zr204  1  0.855717  0.467941  0.435930  1
  Zr  Zr205  1  0.141683  0.289317  0.461595  1
  Zr  Zr206  1  0.093700  0.443935  0.487362  1
  Zr  Zr207  1  0.189134  0.634582  0.435823  1
  Zr  Zr208  1  0.475106  0.955856  0.461562  1
  Zr  Zr209  1  0.427111  0.110494  0.487350  1
  Zr  Zr210  1  0.522466  0.301255  0.435939  1
  Zr  Zr211  1  0.760515  0.777087  0.487214  1
  Zr  Zr212  1  0.855635  0.968026  0.435974  1
  Zr  Zr213  1  0.141820  0.789077  0.461610  1
  Zr  Zr214  1  0.093890  0.943768  0.487452  1
  Zr  Zr215  1  0.189059  0.134682  0.435855  1
  Zr  Zr216  1  0.522495  0.801254  0.435775  1
  Zr  Zr217  1  0.855794  0.592546  0.526076  1
  Zr  Zr218  1  0.522414  0.425890  0.526165  1
  Zr  Zr219  1  0.475010  0.580304  0.551789  1
  Zr  Zr220  1  0.855859  0.092443  0.526076  1
  Zr  Zr221  1  0.808256  0.246999  0.551763  1
  Zr  Zr222  1  0.760339  0.401545  0.577489  1
  Zr  Zr223  1  0.189166  0.259094  0.525922  1
  Zr  Zr224  1  0.141486  0.413838  0.551699  1
  Zr  Zr225  1  0.093524  0.568346  0.577571  1
  Zr  Zr226  1  0.522501  0.925774  0.525947  1
  Zr  Zr227  1  0.474938  0.080385  0.551747  1
  Zr  Zr228  1  0.427096  0.234688  0.577261  1
  Zr  Zr229  1  0.808225  0.747039  0.551635  1
  Zr  Zr230  1  0.760205  0.901442  0.577181  1
  Zr  Zr231  1  0.189186  0.759040  0.526004  1
  Zr  Zr232  1  0.141700  0.913619  0.551797  1
  Zr  Zr233  1  0.093655  0.068086  0.577390  1
  Zr  Zr234  1  0.569982  0.771031  0.500090  1
  Zr  Zr235  1  0.712994  0.681807  0.513097  1
  Zr  Zr236  1  0.379683  0.515175  0.513255  1
  Zr  Zr237  1  0.331839  0.669549  0.538758  1
  Zr  Zr238  1  0.713087  0.181768  0.513119  1
  Zr  Zr239  1  0.665092  0.336406  0.538907  1
  Zr  Zr240  1  0.617703  0.491008  0.564695  1
  Zr  Zr241  1  0.046308  0.348495  0.513017  1
  Zr  Zr242  1  0.998377  0.503186  0.538859  1
  Zr  Zr243  1  0.951063  0.657680  0.564647  1
  Zr  Zr244  1  0.379767  0.015127  0.513082  1
  Zr  Zr245  1  0.331811  0.169647  0.538774  1
  Zr  Zr246  1  0.284563  0.324236  0.564495  1
  Zr  Zr247  1  0.665061  0.836292  0.538685  1
  Zr  Zr248  1  0.617732  0.991007  0.564530  1
  Zr  Zr249  1  0.046498  0.848327  0.513107  1
  Zr  Zr250  1  0.998515  1.002945  0.538874  1
  Zr  Zr251  1  0.951138  0.157580  0.564614  1
  Zr  Zr252  1  0.284480  0.824321  0.564539  1
  Zr  Zr253  1  0.903536  0.687894  0.500253  1
  Zr  Zr254  1  0.427233  0.485203  0.577834  1
  Zr  Zr255  1  0.522364  0.675658  0.525935  1
  Zr  Zr256  1  0.903503  0.187840  0.500324  1
  Zr  Zr257  1  0.855622  0.342398  0.525948  1
  Zr  Zr258  1  0.808114  0.497067  0.551650  1
  Zr  Zr259  1  0.236813  0.354603  0.500329  1
  Zr  Zr260  1  0.188932  0.509161  0.526100  1
  Zr  Zr261  1  0.141484  0.663598  0.551640  1
  Zr  Zr262  1  0.570174  0.021180  0.500275  1
  Zr  Zr263  1  0.522414  0.175678  0.525906  1
  Zr  Zr264  1  0.474721  0.330414  0.551630  1
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