# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.95009014
_cell_length_b   22.18082281
_cell_length_c   48.71757059
_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   Zr288
_cell_volume   13776.8415438
_cell_formula_units_Z   288
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  0.001440  0.696459  0.271927  1
  Zr  Zr2  1  0.555776  0.484101  0.318241  1
  Zr  Zr3  1  0.672121  0.692979  0.284295  1
  Zr  Zr4  1  0.035109  0.209361  0.263821  1
  Zr  Zr5  1  0.984912  0.355603  0.281017  1
  Zr  Zr6  1  0.931925  0.508203  0.298272  1
  Zr  Zr7  1  0.365607  0.384961  0.253186  1
  Zr  Zr8  1  0.289808  0.541769  0.276497  1
  Zr  Zr9  1  0.244390  0.692670  0.296341  1
  Zr  Zr10  1  0.697466  0.040427  0.262306  1
  Zr  Zr11  1  0.654055  0.187030  0.278012  1
  Zr  Zr12  1  0.591372  0.341350  0.292954  1
  Zr  Zr13  1  0.013656  0.848011  0.282570  1
  Zr  Zr14  1  0.920271  0.016336  0.291446  1
  Zr  Zr15  1  0.340562  0.867889  0.269672  1
  Zr  Zr16  1  0.315353  0.023464  0.278274  1
  Zr  Zr17  1  0.261193  0.176772  0.292166  1
  Zr  Zr18  1  0.582865  0.848984  0.293591  1
  Zr  Zr19  1  0.042769  0.750993  0.327292  1
  Zr  Zr20  1  0.707570  0.583555  0.324327  1
  Zr  Zr21  1  0.816843  0.787231  0.293402  1
  Zr  Zr22  1  0.197276  0.295832  0.250040  1
  Zr  Zr23  1  0.144254  0.443504  0.270749  1
  Zr  Zr24  1  0.096395  0.598503  0.311206  1
  Zr  Zr25  1  0.516107  0.477406  0.259119  1
  Zr  Zr26  1  0.481757  0.612623  0.293000  1
  Zr  Zr27  1  0.436654  0.757541  0.308519  1
  Zr  Zr28  1  0.867213  0.126392  0.250304  1
  Zr  Zr29  1  0.805744  0.278143  0.264466  1
  Zr  Zr30  1  0.753423  0.431065  0.284094  1
  Zr  Zr31  1  0.145726  0.949983  0.292391  1
  Zr  Zr32  1  0.098706  0.093649  0.307039  1
  Zr  Zr33  1  0.519050  0.954961  0.252853  1
  Zr  Zr34  1  0.471045  0.108445  0.263273  1
  Zr  Zr35  1  0.424788  0.258282  0.279169  1
  Zr  Zr36  1  0.769741  0.927046  0.306130  1
  Zr  Zr37  1  0.876273  0.668962  0.332265  1
  Zr  Zr38  1  0.397882  0.447077  0.368163  1
  Zr  Zr39  1  0.505714  0.657334  0.354398  1
  Zr  Zr40  1  0.873839  0.168162  0.308853  1
  Zr  Zr41  1  0.822896  0.315480  0.324757  1
  Zr  Zr42  1  0.785653  0.457288  0.346245  1
  Zr  Zr43  1  0.220823  0.326473  0.309574  1
  Zr  Zr44  1  0.164435  0.472388  0.331711  1
  Zr  Zr45  1  0.104356  0.643149  0.370648  1
  Zr  Zr46  1  0.541259  1.003374  0.309416  1
  Zr  Zr47  1  0.489980  0.153014  0.323259  1
  Zr  Zr48  1  0.442704  0.302945  0.340611  1
  Zr  Zr49  1  0.836379  0.820261  0.354151  1
  Zr  Zr50  1  0.782542  0.970711  0.369316  1
  Zr  Zr51  1  0.216094  0.836295  0.330553  1
  Zr  Zr52  1  0.170648  0.984212  0.352793  1
  Zr  Zr53  1  0.121754  0.131873  0.369872  1
  Zr  Zr54  1  0.438811  0.809374  0.369006  1
  Zr  Zr55  1  0.900139  0.714752  0.397388  1
  Zr  Zr56  1  0.568707  0.527972  0.375712  1
  Zr  Zr57  1  0.656429  0.743724  0.341180  1
  Zr  Zr58  1  0.056398  0.241959  0.324834  1
  Zr  Zr59  1  0.008564  0.389303  0.342021  1
  Zr  Zr60  1  0.950503  0.541504  0.359540  1
  Zr  Zr61  1  0.371563  0.425332  0.309007  1
  Zr  Zr62  1  0.331256  0.571136  0.339131  1
  Zr  Zr63  1  0.278427  0.714257  0.358165  1
  Zr  Zr64  1  0.719895  0.078166  0.323402  1
  Zr  Zr65  1  0.667694  0.228300  0.339648  1
  Zr  Zr66  1  0.621987  0.374439  0.358379  1
  Zr  Zr67  1  0.988061  0.908152  0.338930  1
  Zr  Zr68  1  0.942648  0.057061  0.353280  1
  Zr  Zr69  1  0.383057  0.918643  0.324362  1
  Zr  Zr70  1  0.328240  0.069380  0.338313  1
  Zr  Zr71  1  0.282996  0.216534  0.354644  1
  Zr  Zr72  1  0.608426  0.893359  0.354084  1
  Zr  Zr73  1  0.735225  0.629151  0.385415  1
  Zr  Zr74  1  0.253788  0.402594  0.434119  1
  Zr  Zr75  1  0.347620  0.610440  0.401897  1
  Zr  Zr76  1  0.736718  0.118435  0.385388  1
  Zr  Zr77  1  0.690081  0.264866  0.402402  1
  Zr  Zr78  1  0.640889  0.414432  0.419490  1
  Zr  Zr79  1  0.075928  0.278382  0.387180  1
  Zr  Zr80  1  0.027894  0.429620  0.403434  1
  Zr  Zr81  1  0.969945  0.581806  0.419759  1
  Zr  Zr82  1  0.399765  0.960770  0.384716  1
  Zr  Zr83  1  0.347971  0.108827  0.400295  1
  Zr  Zr84  1  0.300496  0.254368  0.417270  1
  Zr  Zr85  1  0.672172  0.783806  0.401056  1
  Zr  Zr86  1  0.623476  0.933961  0.415415  1
  Zr  Zr87  1  0.069680  0.797622  0.384647  1
  Zr  Zr88  1  0.006766  0.949403  0.399818  1
  Zr  Zr89  1  0.958986  0.097398  0.415254  1
  Zr  Zr90  1  0.294604  0.756374  0.418235  1
  Zr  Zr91  1  0.752319  0.669704  0.446733  1
  Zr  Zr92  1  0.418614  0.484776  0.426059  1
  Zr  Zr93  1  0.520788  0.699549  0.415209  1
  Zr  Zr94  1  0.893766  0.205634  0.369914  1
  Zr  Zr95  1  0.849582  0.350450  0.387931  1
  Zr  Zr96  1  0.798429  0.497825  0.406165  1
  Zr  Zr97  1  0.235477  0.362038  0.372815  1
  Zr  Zr98  1  0.189607  0.513866  0.390180  1
  Zr  Zr99  1  0.123925  0.684205  0.431451  1
  Zr  Zr100  1  0.556132  0.045070  0.369544  1
  Zr  Zr101  1  0.508228  0.193122  0.385147  1
  Zr  Zr102  1  0.462982  0.336359  0.404480  1
  Zr  Zr103  1  0.854540  0.861985  0.415195  1
  Zr  Zr104  1  0.800608  0.010265  0.431402  1
  Zr  Zr105  1  0.233406  0.882290  0.396433  1
  Zr  Zr106  1  0.187729  0.025416  0.415014  1
  Zr  Zr107  1  0.140379  0.170413  0.432382  1
  Zr  Zr108  1  0.457584  0.850225  0.430821  1
  Zr  Zr109  1  0.587700  0.568850  0.435390  1
  Zr  Zr110  1  0.111564  0.358524  0.510735  1
  Zr  Zr111  1  0.206745  0.552668  0.450763  1
  Zr  Zr112  1  0.574144  0.084348  0.430803  1
  Zr  Zr113  1  0.527331  0.230777  0.447800  1
  Zr  Zr114  1  0.480805  0.376612  0.465836  1
  Zr  Zr115  1  0.913242  0.243734  0.432237  1
  Zr  Zr116  1  0.867497  0.390526  0.449319  1
  Zr  Zr117  1  0.816407  0.537775  0.466398  1
  Zr  Zr118  1  0.250441  0.923420  0.459911  1
  Zr  Zr119  1  0.205064  0.065347  0.477429  1
  Zr  Zr120  1  0.158315  0.210589  0.494415  1
  Zr  Zr121  1  0.538313  0.739848  0.476437  1
  Zr  Zr122  1  0.475456  0.890028  0.492431  1
  Zr  Zr123  1  0.917947  0.755854  0.460191  1
  Zr  Zr124  1  0.871400  0.902161  0.476928  1
  Zr  Zr125  1  0.818514  0.049670  0.493421  1
  Zr  Zr126  1  0.141495  0.724052  0.492746  1
  Zr  Zr127  1  0.604757  0.608415  0.496062  1
  Zr  Zr128  1  0.271120  0.442310  0.495687  1
  Zr  Zr129  1  0.365252  0.651048  0.462908  1
  Zr  Zr130  1  0.755015  0.157134  0.447791  1
  Zr  Zr131  1  0.708202  0.304814  0.464328  1
  Zr  Zr132  1  0.659133  0.454847  0.480637  1
  Zr  Zr133  1  0.093988  0.318627  0.448893  1
  Zr  Zr134  1  0.045128  0.469710  0.464858  1
  Zr  Zr135  1  0.988035  0.621992  0.480392  1
  Zr  Zr136  1  0.415897  1.000470  0.446163  1
  Zr  Zr137  1  0.366373  0.147595  0.462536  1
  Zr  Zr138  1  0.318732  0.294263  0.479130  1
  Zr  Zr139  1  0.690473  0.823772  0.461653  1
  Zr  Zr140  1  0.640079  0.973930  0.476871  1
  Zr  Zr141  1  0.084180  0.837231  0.445720  1
  Zr  Zr142  1  0.024368  0.989121  0.461227  1
  Zr  Zr143  1  0.976760  0.136768  0.477518  1
  Zr  Zr144  1  0.311268  0.796112  0.478890  1
  Zr  Zr145  1  0.435703  0.523868  0.484965  1
  Zr  Zr146  1  0.948343  0.323318  0.555858  1
  Zr  Zr147  1  0.062396  0.509648  0.526317  1
  Zr  Zr148  1  0.433232  0.039926  0.507979  1
  Zr  Zr149  1  0.384264  0.187458  0.524462  1
  Zr  Zr150  1  0.336341  0.334154  0.540952  1
  Zr  Zr151  1  0.772495  0.197054  0.509830  1
  Zr  Zr152  1  0.725667  0.344880  0.526112  1
  Zr  Zr153  1  0.676753  0.494601  0.541941  1
  Zr  Zr154  1  0.100663  0.876890  0.507203  1
  Zr  Zr155  1  0.041883  0.028713  0.523091  1
  Zr  Zr156  1  -0.005683  0.176621  0.539545  1
  Zr  Zr157  1  0.382648  0.690792  0.523934  1
  Zr  Zr158  1  0.328370  0.835481  0.539921  1
  Zr  Zr159  1  0.769327  0.709436  0.507967  1
  Zr  Zr160  1  0.707786  0.863460  0.522827  1
  Zr  Zr161  1  0.657395  0.013646  0.538511  1
  Zr  Zr162  1  0.005706  0.661324  0.541431  1
  Zr  Zr163  1  0.452915  0.563033  0.545177  1
  Zr  Zr164  1  0.128917  0.398238  0.572589  1
  Zr  Zr165  1  0.224661  0.592103  0.511698  1
  Zr  Zr166  1  0.592020  0.123538  0.492808  1
  Zr  Zr167  1  0.544988  0.270839  0.509672  1
  Zr  Zr168  1  0.498081  0.417036  0.527027  1
  Zr  Zr169  1  0.931069  0.283558  0.494097  1
  Zr  Zr170  1  0.884969  0.430309  0.510593  1
  Zr  Zr171  1  0.833565  0.577266  0.527003  1
  Zr  Zr172  1  0.267896  0.963536  0.522369  1
  Zr  Zr173  1  0.222630  0.105537  0.539586  1
  Zr  Zr174  1  0.175848  0.250411  0.556541  1
  Zr  Zr175  1  0.555704  0.779442  0.537561  1
  Zr  Zr176  1  0.492869  0.929702  0.553941  1
  Zr  Zr177  1  0.935159  0.795762  0.522087  1
  Zr  Zr178  1  0.888713  0.942006  0.538635  1
  Zr  Zr179  1  0.836024  0.089562  0.555340  1
  Zr  Zr180  1  0.158863  0.763417  0.553883  1
  Zr  Zr181  1  0.288285  0.482026  0.557221  1
  Zr  Zr182  1  0.806500  0.277026  0.633977  1
  Zr  Zr183  1  0.902290  0.469887  0.571903  1
  Zr  Zr184  1  0.285562  1.003637  0.584503  1
  Zr  Zr185  1  0.240159  0.144873  0.601962  1
  Zr  Zr186  1  0.192832  0.290107  0.618723  1
  Zr  Zr187  1  0.609467  0.163464  0.554721  1
  Zr  Zr188  1  0.562015  0.310953  0.571380  1
  Zr  Zr189  1  0.514815  0.457353  0.588485  1
  Zr  Zr190  1  0.952650  0.835449  0.583444  1
  Zr  Zr191  1  0.906418  0.982025  0.600281  1
  Zr  Zr192  1  0.853895  0.129042  0.617429  1
  Zr  Zr193  1  0.242773  0.631450  0.573027  1
  Zr  Zr194  1  0.175917  0.802289  0.614560  1
  Zr  Zr195  1  0.621751  0.647808  0.557111  1
  Zr  Zr196  1  0.573434  0.818922  0.598211  1
  Zr  Zr197  1  0.509682  0.969330  0.615395  1
  Zr  Zr198  1  0.850675  0.616446  0.587875  1
  Zr  Zr199  1  0.305015  0.521692  0.618839  1
  Zr  Zr200  1  0.965191  0.363078  0.617591  1
  Zr  Zr201  1  0.079665  0.549161  0.587904  1
  Zr  Zr202  1  0.450754  0.079652  0.569750  1
  Zr  Zr203  1  0.401471  0.227214  0.586404  1
  Zr  Zr204  1  0.353374  0.374059  0.602872  1
  Zr  Zr205  1  0.789769  0.236977  0.571876  1
  Zr  Zr206  1  0.742729  0.384709  0.587972  1
  Zr  Zr207  1  0.694081  0.533931  0.603115  1
  Zr  Zr208  1  0.117996  0.916562  0.568759  1
  Zr  Zr209  1  0.059611  0.068508  0.585029  1
  Zr  Zr210  1  0.011612  0.216270  0.601619  1
  Zr  Zr211  1  0.400003  0.730160  0.584863  1
  Zr  Zr212  1  0.345520  0.875077  0.601061  1
  Zr  Zr213  1  0.786822  0.748843  0.569075  1
  Zr  Zr214  1  0.725143  0.903524  0.584006  1
  Zr  Zr215  1  0.674714  0.053546  0.600137  1
  Zr  Zr216  1  0.023745  0.700312  0.602502  1
  Zr  Zr217  1  0.146570  0.437738  0.634404  1
  Zr  Zr218  1  0.644108  0.243508  0.678523  1
  Zr  Zr219  1  0.758728  0.423883  0.650198  1
  Zr  Zr220  1  0.136567  0.956564  0.630273  1
  Zr  Zr221  1  0.077579  0.107152  0.647237  1
  Zr  Zr222  1  0.027524  0.256123  0.663658  1
  Zr  Zr223  1  0.467873  0.118596  0.631520  1
  Zr  Zr224  1  0.418102  0.266909  0.648186  1
  Zr  Zr225  1  0.369728  0.414046  0.665210  1
  Zr  Zr226  1  0.805800  0.789442  0.629611  1
  Zr  Zr227  1  0.743120  0.944014  0.645075  1
  Zr  Zr228  1  0.693244  0.092822  0.661795  1
  Zr  Zr229  1  0.096185  0.588219  0.649729  1
  Zr  Zr230  1  0.038537  0.740195  0.663414  1
  Zr  Zr231  1  0.470604  0.602951  0.606668  1
  Zr  Zr232  1  0.416667  0.770756  0.645166  1
  Zr  Zr233  1  0.364659  0.910903  0.662964  1
  Zr  Zr234  1  0.712350  0.572526  0.663546  1
  Zr  Zr235  1  0.160575  0.477626  0.697174  1
  Zr  Zr236  1  0.825217  0.316871  0.697373  1
  Zr  Zr237  1  0.919525  0.509444  0.633397  1
  Zr  Zr238  1  0.303937  0.041150  0.647134  1
  Zr  Zr239  1  0.257649  0.184091  0.664218  1
  Zr  Zr240  1  0.208761  0.329798  0.681157  1
  Zr  Zr241  1  0.626715  0.203065  0.616683  1
  Zr  Zr242  1  0.578181  0.351063  0.632990  1
  Zr  Zr243  1  0.530738  0.498399  0.650311  1
  Zr  Zr244  1  0.969810  0.875832  0.644444  1
  Zr  Zr245  1  0.926716  0.019764  0.662705  1
  Zr  Zr246  1  0.869089  0.168622  0.679589  1
  Zr  Zr247  1  0.261823  0.670693  0.634875  1
  Zr  Zr248  1  0.188732  0.843924  0.673576  1
  Zr  Zr249  1  0.639237  0.687634  0.618226  1
  Zr  Zr250  1  0.591328  0.859739  0.657938  1
  Zr  Zr251  1  0.528561  1.007033  0.677400  1
  Zr  Zr252  1  0.867333  0.656137  0.648698  1
  Zr  Zr253  1  0.981832  0.404716  0.678901  1
  Zr  Zr254  1  0.494170  0.190309  0.753003  1
  Zr  Zr255  1  0.595051  0.390748  0.695006  1
  Zr  Zr256  1  0.991640  0.913583  0.707071  1
  Zr  Zr257  1  0.939061  0.060083  0.723406  1
  Zr  Zr258  1  0.886133  0.206504  0.740028  1
  Zr  Zr259  1  0.324150  0.079570  0.709326  1
  Zr  Zr260  1  0.273421  0.220531  0.726327  1
  Zr  Zr261  1  0.227956  0.366105  0.741614  1
  Zr  Zr262  1  0.665844  0.731911  0.678369  1
  Zr  Zr263  1  0.616042  0.890160  0.718113  1
  Zr  Zr264  1  0.546261  0.042800  0.737861  1
  Zr  Zr265  1  0.930379  0.552759  0.696217  1
  Zr  Zr266  1  0.882387  0.695426  0.709167  1
  Zr  Zr267  1  0.323021  0.563313  0.680969  1
  Zr  Zr268  1  0.274793  0.716548  0.695604  1
  Zr  Zr269  1  0.231001  0.857501  0.731423  1
  Zr  Zr270  1  0.544647  0.533621  0.711266  1
  Zr  Zr271  1  -0.001035  0.436940  0.739282  1
  Zr  Zr272  1  0.655773  0.278324  0.739322  1
  Zr  Zr273  1  0.774777  0.466879  0.711829  1
  Zr  Zr274  1  0.158115  0.993920  0.693895  1
  Zr  Zr275  1  0.092592  0.147912  0.708475  1
  Zr  Zr276  1  0.044118  0.296027  0.725562  1
  Zr  Zr277  1  0.487864  0.157174  0.692664  1
  Zr  Zr278  1  0.435203  0.303611  0.710620  1
  Zr  Zr279  1  0.385222  0.449841  0.725736  1
  Zr  Zr280  1  0.826795  0.832806  0.690314  1
  Zr  Zr281  1  0.758292  0.985028  0.706273  1
  Zr  Zr282  1  0.706199  0.132730  0.724042  1
  Zr  Zr283  1  0.114596  0.629995  0.709327  1
  Zr  Zr284  1  0.055002  0.778352  0.722866  1
  Zr  Zr285  1  0.494146  0.646881  0.670310  1
  Zr  Zr286  1  0.452497  0.797454  0.705939  1
  Zr  Zr287  1  0.387951  0.944114  0.722694  1
  Zr  Zr288  1  0.696929  0.623644  0.719879  1
