# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.93429613
_cell_length_b   16.87545469
_cell_length_c   46.77973626
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.20240048
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr198
_cell_volume   10473.6993155
_cell_formula_units_Z   198
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  0.299231  0.713045  0.290056  1
  Zr  Zr2  1  0.632564  0.379711  0.290056  1
  Zr  Zr3  1  0.520677  0.691717  0.314644  1
  Zr  Zr4  1  0.909856  0.701449  0.301603  1
  Zr  Zr5  1  0.243189  0.368116  0.301603  1
  Zr  Zr6  1  0.576523  0.034782  0.301603  1
  Zr  Zr7  1  0.965898  0.046378  0.290056  1
  Zr  Zr8  1  0.854011  0.358384  0.314644  1
  Zr  Zr9  1  0.187344  0.025051  0.314644  1
  Zr  Zr10  1  0.221922  0.554975  0.282833  1
  Zr  Zr11  1  0.555256  0.221642  0.282833  1
  Zr  Zr12  1  0.437765  0.531583  0.306396  1
  Zr  Zr13  1  0.824200  0.543506  0.295626  1
  Zr  Zr14  1  0.157533  0.210172  0.295626  1
  Zr  Zr15  1  0.490866  0.876839  0.295626  1
  Zr  Zr16  1  0.888589  0.888308  0.282833  1
  Zr  Zr17  1  0.771099  0.198250  0.306396  1
  Zr  Zr18  1  0.104432  0.864917  0.306396  1
  Zr  Zr19  1  0.122360  0.686308  0.328630  1
  Zr  Zr20  1  0.455694  0.352975  0.328630  1
  Zr  Zr21  1  0.341114  0.663300  0.354765  1
  Zr  Zr22  1  0.732148  0.675971  0.342079  1
  Zr  Zr23  1  0.065482  0.342637  0.342079  1
  Zr  Zr24  1  0.398815  0.009304  0.342079  1
  Zr  Zr25  1  0.789027  0.019641  0.328630  1
  Zr  Zr26  1  0.674447  0.329966  0.354765  1
  Zr  Zr27  1  0.007781  0.996633  0.354765  1
  Zr  Zr28  1  0.044353  0.520952  0.319092  1
  Zr  Zr29  1  0.377686  0.187619  0.319092  1
  Zr  Zr30  1  0.261235  0.505544  0.347063  1
  Zr  Zr31  1  0.655219  0.512028  0.334140  1
  Zr  Zr32  1  0.988553  0.178694  0.334140  1
  Zr  Zr33  1  0.321886  0.845361  0.334140  1
  Zr  Zr34  1  0.711019  0.854286  0.319092  1
  Zr  Zr35  1  0.594568  0.172210  0.347063  1
  Zr  Zr36  1  0.927902  0.838877  0.347063  1
  Zr  Zr37  1  0.948825  0.654508  0.368147  1
  Zr  Zr38  1  0.282158  0.321175  0.368147  1
  Zr  Zr39  1  0.165499  0.636363  0.395811  1
  Zr  Zr40  1  0.557347  0.645667  0.382007  1
  Zr  Zr41  1  0.890681  0.312334  0.382007  1
  Zr  Zr42  1  0.224014  0.979000  0.382007  1
  Zr  Zr43  1  0.615492  0.987842  0.368147  1
  Zr  Zr44  1  0.498832  0.303029  0.395811  1
  Zr  Zr45  1  0.832165  0.969696  0.395811  1
  Zr  Zr46  1  0.871633  0.495733  0.360598  1
  Zr  Zr47  1  0.204967  0.162399  0.360598  1
  Zr  Zr48  1  0.090773  0.475448  0.386980  1
  Zr  Zr49  1  0.482818  0.484442  0.373465  1
  Zr  Zr50  1  0.816151  0.151109  0.373465  1
  Zr  Zr51  1  0.149484  0.817776  0.373465  1
  Zr  Zr52  1  0.538300  0.829066  0.360598  1
  Zr  Zr53  1  0.424106  0.142115  0.386980  1
  Zr  Zr54  1  0.757439  0.808781  0.386980  1
  Zr  Zr55  1  0.774188  0.626660  0.409118  1
  Zr  Zr56  1  0.107522  0.293327  0.409118  1
  Zr  Zr57  1  0.991321  0.607605  0.435514  1
  Zr  Zr58  1  0.383017  0.616721  0.422113  1
  Zr  Zr59  1  0.716351  0.283388  0.422113  1
  Zr  Zr60  1  0.049684  0.950054  0.422113  1
  Zr  Zr61  1  0.440855  0.959993  0.409118  1
  Zr  Zr62  1  0.324654  0.274272  0.435514  1
  Zr  Zr63  1  0.657987  0.940939  0.435514  1
  Zr  Zr64  1  0.699768  0.465467  0.400678  1
  Zr  Zr65  1  0.033101  0.132134  0.400678  1
  Zr  Zr66  1  0.917352  0.446921  0.427066  1
  Zr  Zr67  1  0.308476  0.456321  0.413459  1
  Zr  Zr68  1  0.641809  0.122988  0.413459  1
  Zr  Zr69  1  0.975142  0.789655  0.413459  1
  Zr  Zr70  1  0.366434  0.798801  0.400678  1
  Zr  Zr71  1  0.250686  0.113587  0.427066  1
  Zr  Zr72  1  0.584019  0.780254  0.427066  1
  Zr  Zr73  1  0.599977  0.598093  0.449023  1
  Zr  Zr74  1  0.933311  0.264759  0.449023  1
  Zr  Zr75  1  0.817560  0.578956  0.475746  1
  Zr  Zr76  1  0.209037  0.588361  0.462344  1
  Zr  Zr77  1  0.542370  0.255028  0.462344  1
  Zr  Zr78  1  0.875703  0.921694  0.462344  1
  Zr  Zr79  1  0.266644  0.931426  0.449023  1
  Zr  Zr80  1  0.150893  0.245623  0.475746  1
  Zr  Zr81  1  0.484227  0.912290  0.475746  1
  Zr  Zr82  1  0.525914  0.437485  0.440442  1
  Zr  Zr83  1  0.859248  0.104151  0.440442  1
  Zr  Zr84  1  0.743441  0.418448  0.467160  1
  Zr  Zr85  1  0.134760  0.428166  0.453780  1
  Zr  Zr86  1  0.468093  0.094833  0.453780  1
  Zr  Zr87  1  0.801426  0.761500  0.453780  1
  Zr  Zr88  1  0.192581  0.770818  0.440442  1
  Zr  Zr89  1  0.076774  0.085114  0.467160  1
  Zr  Zr90  1  0.410108  0.751781  0.467160  1
  Zr  Zr91  1  0.426335  0.569510  0.489061  1
  Zr  Zr92  1  0.759668  0.236176  0.489061  1
  Zr  Zr93  1  0.643640  0.550603  0.515881  1
  Zr  Zr94  1  0.034948  0.560070  0.502412  1
  Zr  Zr95  1  0.368282  0.226737  0.502412  1
  Zr  Zr96  1  0.701615  0.893404  0.502412  1
  Zr  Zr97  1  0.093002  0.902843  0.489061  1
  Zr  Zr98  1  0.976974  0.217270  0.515881  1
  Zr  Zr99  1  0.310307  0.883937  0.515881  1
  Zr  Zr100  1  0.352340  0.408865  0.480348  1
  Zr  Zr101  1  0.685673  0.075532  0.480348  1
  Zr  Zr102  1  0.569645  0.389958  0.507167  1
  Zr  Zr103  1  0.961032  0.399398  0.493817  1
  Zr  Zr104  1  0.294365  0.066064  0.493817  1
  Zr  Zr105  1  0.627699  0.732731  0.493817  1
  Zr  Zr106  1  0.019006  0.742198  0.480348  1
  Zr  Zr107  1  0.902979  0.056625  0.507167  1
  Zr  Zr108  1  0.236312  0.723292  0.507167  1
  Zr  Zr109  1  0.252539  0.541021  0.529069  1
  Zr  Zr110  1  0.585872  0.207687  0.529069  1
  Zr  Zr111  1  0.470066  0.521983  0.555787  1
  Zr  Zr112  1  0.861220  0.531302  0.542449  1
  Zr  Zr113  1  0.194554  0.197969  0.542449  1
  Zr  Zr114  1  0.527887  0.864635  0.542449  1
  Zr  Zr115  1  0.919206  0.874354  0.529069  1
  Zr  Zr116  1  0.803399  0.188650  0.555787  1
  Zr  Zr117  1  0.136733  0.855317  0.555787  1
  Zr  Zr118  1  0.178420  0.380512  0.520483  1
  Zr  Zr119  1  0.511754  0.047179  0.520483  1
  Zr  Zr120  1  0.396003  0.361375  0.547206  1
  Zr  Zr121  1  0.786944  0.371107  0.533885  1
  Zr  Zr122  1  0.120277  0.037774  0.533885  1
  Zr  Zr123  1  0.453610  0.704440  0.533885  1
  Zr  Zr124  1  0.845087  0.713845  0.520483  1
  Zr  Zr125  1  0.729336  0.028042  0.547206  1
  Zr  Zr126  1  0.062670  0.694709  0.547206  1
  Zr  Zr127  1  0.078628  0.512547  0.569163  1
  Zr  Zr128  1  0.411961  0.179214  0.569163  1
  Zr  Zr129  1  0.296213  0.494001  0.595551  1
  Zr  Zr130  1  0.687504  0.503147  0.582769  1
  Zr  Zr131  1  0.020838  0.169813  0.582769  1
  Zr  Zr132  1  0.354171  0.836480  0.582769  1
  Zr  Zr133  1  0.745294  0.845881  0.569163  1
  Zr  Zr134  1  0.629546  0.160667  0.595551  1
  Zr  Zr135  1  0.962879  0.827334  0.595551  1
  Zr  Zr136  1  0.004659  0.351863  0.560715  1
  Zr  Zr137  1  0.337993  0.018529  0.560715  1
  Zr  Zr138  1  0.221792  0.332808  0.587111  1
  Zr  Zr139  1  0.612963  0.342747  0.574116  1
  Zr  Zr140  1  0.946296  0.009414  0.574116  1
  Zr  Zr141  1  0.279629  0.676081  0.574116  1
  Zr  Zr142  1  0.671326  0.685196  0.560715  1
  Zr  Zr143  1  0.555125  0.999475  0.587111  1
  Zr  Zr144  1  0.888458  0.666141  0.587111  1
  Zr  Zr145  1  0.905207  0.484020  0.609249  1
  Zr  Zr146  1  0.238541  0.150687  0.609249  1
  Zr  Zr147  1  0.124347  0.463735  0.635631  1
  Zr  Zr148  1  0.513163  0.475026  0.622764  1
  Zr  Zr149  1  0.846496  0.141693  0.622764  1
  Zr  Zr150  1  0.179829  0.808359  0.622764  1
  Zr  Zr151  1  0.571874  0.817353  0.609249  1
  Zr  Zr152  1  0.457680  0.130402  0.635631  1
  Zr  Zr153  1  0.791013  0.797069  0.635631  1
  Zr  Zr154  1  0.830482  0.323105  0.600418  1
  Zr  Zr155  1  0.163815  0.989772  0.600418  1
  Zr  Zr156  1  0.047155  0.304960  0.628082  1
  Zr  Zr157  1  0.438633  0.313801  0.614222  1
  Zr  Zr158  1  0.771966  0.980468  0.614222  1
  Zr  Zr159  1  0.105299  0.647134  0.614222  1
  Zr  Zr160  1  0.497148  0.656439  0.600418  1
  Zr  Zr161  1  0.380489  0.971626  0.628082  1
  Zr  Zr162  1  0.713822  0.638293  0.628082  1
  Zr  Zr163  1  0.734745  0.453924  0.649165  1
  Zr  Zr164  1  0.068078  0.120591  0.649165  1
  Zr  Zr165  1  0.951627  0.438516  0.677136  1
  Zr  Zr166  1  0.340761  0.447440  0.662089  1
  Zr  Zr167  1  0.674094  0.114107  0.662089  1
  Zr  Zr168  1  0.007428  0.780774  0.662089  1
  Zr  Zr169  1  0.401412  0.787258  0.649165  1
  Zr  Zr170  1  0.284961  0.105183  0.677136  1
  Zr  Zr171  1  0.618294  0.771849  0.677136  1
  Zr  Zr172  1  0.654866  0.296168  0.641464  1
  Zr  Zr173  1  0.988200  0.962835  0.641464  1
  Zr  Zr174  1  0.873620  0.273160  0.667599  1
  Zr  Zr175  1  0.263832  0.283497  0.654150  1
  Zr  Zr176  1  0.597165  0.950164  0.654150  1
  Zr  Zr177  1  0.930498  0.616831  0.654150  1
  Zr  Zr178  1  0.321533  0.629502  0.641464  1
  Zr  Zr179  1  0.206953  0.939827  0.667599  1
  Zr  Zr180  1  0.540286  0.606493  0.667599  1
  Zr  Zr181  1  0.558215  0.427885  0.689833  1
  Zr  Zr182  1  0.891548  0.094551  0.689833  1
  Zr  Zr183  1  0.774058  0.404493  0.713396  1
  Zr  Zr184  1  0.171781  0.415963  0.700603  1
  Zr  Zr185  1  0.505114  0.082629  0.700603  1
  Zr  Zr186  1  0.838447  0.749296  0.700603  1
  Zr  Zr187  1  0.224882  0.761218  0.689833  1
  Zr  Zr188  1  0.107391  0.071160  0.713396  1
  Zr  Zr189  1  0.440724  0.737826  0.713396  1
  Zr  Zr190  1  0.475303  0.267751  0.681585  1
  Zr  Zr191  1  0.808636  0.934417  0.681585  1
  Zr  Zr192  1  0.696749  0.246423  0.706172  1
  Zr  Zr193  1  0.086124  0.258019  0.694626  1
  Zr  Zr194  1  0.419458  0.924686  0.694626  1
  Zr  Zr195  1  0.752791  0.591353  0.694626  1
  Zr  Zr196  1  0.141969  0.601084  0.681585  1
  Zr  Zr197  1  0.030082  0.913090  0.706172  1
  Zr  Zr198  1  0.363416  0.579757  0.706172  1
