# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.92960631
_cell_length_b   16.66580676
_cell_length_c   46.95709726
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   71.99036107
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr198
_cell_volume   10366.9023028
_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  0.186197  0.522561  0.314851  1
  Zr  Zr2  1  0.519530  0.189227  0.314851  1
  Zr  Zr3  1  0.576952  0.532072  0.302598  1
  Zr  Zr4  1  0.968858  0.541149  0.291258  1
  Zr  Zr5  1  0.302191  0.207816  0.291258  1
  Zr  Zr6  1  0.635524  0.874482  0.291258  1
  Zr  Zr7  1  0.852864  0.855894  0.314851  1
  Zr  Zr8  1  0.910285  0.198739  0.302598  1
  Zr  Zr9  1  0.243619  0.865405  0.302598  1
  Zr  Zr10  1  0.165102  0.706793  0.296539  1
  Zr  Zr11  1  0.498436  0.373460  0.296539  1
  Zr  Zr12  1  0.561943  0.716033  0.284263  1
  Zr  Zr13  1  0.776047  0.695256  0.306606  1
  Zr  Zr14  1  0.109380  0.361923  0.306606  1
  Zr  Zr15  1  0.442713  0.028589  0.306606  1
  Zr  Zr16  1  0.831769  0.040126  0.296539  1
  Zr  Zr17  1  0.895276  0.382699  0.284263  1
  Zr  Zr18  1  0.228609  0.049366  0.284263  1
  Zr  Zr19  1  0.010953  0.493694  0.354720  1
  Zr  Zr20  1  0.344287  0.160361  0.354720  1
  Zr  Zr21  1  0.400288  0.505975  0.341083  1
  Zr  Zr22  1  0.791196  0.515363  0.327944  1
  Zr  Zr23  1  0.124529  0.182030  0.327944  1
  Zr  Zr24  1  0.457862  0.848697  0.327944  1
  Zr  Zr25  1  0.677620  0.827028  0.354720  1
  Zr  Zr26  1  0.733622  0.172642  0.341083  1
  Zr  Zr27  1  0.066955  0.839309  0.341083  1
  Zr  Zr28  1  0.991807  0.676759  0.332618  1
  Zr  Zr29  1  0.325140  0.343425  0.332618  1
  Zr  Zr30  1  0.382428  0.684946  0.318689  1
  Zr  Zr31  1  0.599236  0.667774  0.346736  1
  Zr  Zr32  1  0.932570  0.334441  0.346736  1
  Zr  Zr33  1  0.265903  1.001107  0.346736  1
  Zr  Zr34  1  0.658473  0.010092  0.332618  1
  Zr  Zr35  1  0.715761  0.351613  0.318689  1
  Zr  Zr36  1  0.049094  0.018279  0.318689  1
  Zr  Zr37  1  0.835396  0.465160  0.395129  1
  Zr  Zr38  1  0.168729  0.131827  0.395129  1
  Zr  Zr39  1  0.227642  0.474500  0.381277  1
  Zr  Zr40  1  0.618532  0.483717  0.367817  1
  Zr  Zr41  1  0.951865  0.150383  0.367817  1
  Zr  Zr42  1  0.285198  0.817050  0.367817  1
  Zr  Zr43  1  0.502062  0.798493  0.395129  1
  Zr  Zr44  1  0.560975  0.141167  0.381277  1
  Zr  Zr45  1  0.894309  0.807834  0.381277  1
  Zr  Zr46  1  0.819380  0.647416  0.372831  1
  Zr  Zr47  1  0.152713  0.314083  0.372831  1
  Zr  Zr48  1  0.208863  0.658049  0.359741  1
  Zr  Zr49  1  0.427581  0.637745  0.386166  1
  Zr  Zr50  1  0.760914  0.304412  0.386166  1
  Zr  Zr51  1  0.094248  0.971078  0.386166  1
  Zr  Zr52  1  0.486046  0.980749  0.372831  1
  Zr  Zr53  1  0.542196  0.324716  0.359741  1
  Zr  Zr54  1  0.875530  0.991383  0.359741  1
  Zr  Zr55  1  0.662132  0.435490  0.435178  1
  Zr  Zr56  1  0.995466  0.102156  0.435178  1
  Zr  Zr57  1  0.053627  0.445145  0.421795  1
  Zr  Zr58  1  0.444485  0.455326  0.408508  1
  Zr  Zr59  1  0.777819  0.121993  0.408508  1
  Zr  Zr60  1  0.111152  0.788660  0.408508  1
  Zr  Zr61  1  0.328799  0.768823  0.435178  1
  Zr  Zr62  1  0.386960  0.111812  0.421795  1
  Zr  Zr63  1  0.720293  0.778479  0.421795  1
  Zr  Zr64  1  0.645642  0.618248  0.413197  1
  Zr  Zr65  1  0.978976  0.284914  0.413197  1
  Zr  Zr66  1  0.037068  0.627873  0.399845  1
  Zr  Zr67  1  0.254565  0.608534  0.426599  1
  Zr  Zr68  1  0.587899  0.275201  0.426599  1
  Zr  Zr69  1  0.921232  0.941867  0.426599  1
  Zr  Zr70  1  0.312309  0.951581  0.413197  1
  Zr  Zr71  1  0.370401  0.294540  0.399845  1
  Zr  Zr72  1  0.703735  0.961207  0.399845  1
  Zr  Zr73  1  0.488731  0.406311  0.475531  1
  Zr  Zr74  1  0.822064  0.072978  0.475531  1
  Zr  Zr75  1  0.879921  0.416079  0.462103  1
  Zr  Zr76  1  0.271058  0.425827  0.448631  1
  Zr  Zr77  1  0.604392  0.092494  0.448631  1
  Zr  Zr78  1  0.937725  0.759160  0.448631  1
  Zr  Zr79  1  0.155397  0.739645  0.475531  1
  Zr  Zr80  1  0.213255  0.082745  0.462103  1
  Zr  Zr81  1  0.546588  0.749412  0.462103  1
  Zr  Zr82  1  0.472324  0.589119  0.453336  1
  Zr  Zr83  1  0.805657  0.255786  0.453336  1
  Zr  Zr84  1  0.863575  0.598785  0.439941  1
  Zr  Zr85  1  0.081200  0.579255  0.466801  1
  Zr  Zr86  1  0.414533  0.245922  0.466801  1
  Zr  Zr87  1  0.747866  0.912589  0.466801  1
  Zr  Zr88  1  0.138991  0.922453  0.453336  1
  Zr  Zr89  1  0.196909  0.265452  0.439941  1
  Zr  Zr90  1  0.530242  0.932119  0.439941  1
  Zr  Zr91  1  0.315293  0.377104  0.515743  1
  Zr  Zr92  1  0.648627  0.043771  0.515743  1
  Zr  Zr93  1  0.706438  0.386804  0.502307  1
  Zr  Zr94  1  0.097631  0.396522  0.488904  1
  Zr  Zr95  1  0.430964  0.063189  0.488904  1
  Zr  Zr96  1  0.764297  0.729856  0.488904  1
  Zr  Zr97  1  0.981960  0.710437  0.515743  1
  Zr  Zr98  1  0.039771  0.053470  0.502307  1
  Zr  Zr99  1  0.373104  0.720137  0.502307  1
  Zr  Zr100  1  0.298914  0.559812  0.493629  1
  Zr  Zr101  1  0.632247  0.226479  0.493629  1
  Zr  Zr102  1  0.690058  0.569511  0.480193  1
  Zr  Zr103  1  0.907721  0.550093  0.507033  1
  Zr  Zr104  1  0.241054  0.216760  0.507033  1
  Zr  Zr105  1  0.574388  0.883426  0.507033  1
  Zr  Zr106  1  0.965581  0.893145  0.493629  1
  Zr  Zr107  1  0.023392  0.236178  0.480193  1
  Zr  Zr108  1  0.356725  0.902845  0.480193  1
  Zr  Zr109  1  0.141776  0.347830  0.555995  1
  Zr  Zr110  1  0.475110  0.014497  0.555995  1
  Zr  Zr111  1  0.533028  0.357496  0.542600  1
  Zr  Zr112  1  0.924152  0.367360  0.529135  1
  Zr  Zr113  1  0.257486  0.034027  0.529135  1
  Zr  Zr114  1  0.590819  0.700694  0.529135  1
  Zr  Zr115  1  0.808443  0.681163  0.555995  1
  Zr  Zr116  1  0.866361  0.024163  0.542600  1
  Zr  Zr117  1  0.199695  0.690829  0.542600  1
  Zr  Zr118  1  0.125431  0.530537  0.533833  1
  Zr  Zr119  1  0.458764  0.197203  0.533833  1
  Zr  Zr120  1  0.516621  0.540304  0.520405  1
  Zr  Zr121  1  0.734293  0.520788  0.547306  1
  Zr  Zr122  1  0.067627  0.187455  0.547306  1
  Zr  Zr123  1  0.400960  0.854122  0.547306  1
  Zr  Zr124  1  0.792097  0.863870  0.533833  1
  Zr  Zr125  1  0.849955  0.206971  0.520405  1
  Zr  Zr126  1  0.183288  0.873637  0.520405  1
  Zr  Zr127  1  0.968284  0.318742  0.596091  1
  Zr  Zr128  1  0.301617  0.985409  0.596091  1
  Zr  Zr129  1  0.359710  0.328368  0.582739  1
  Zr  Zr130  1  0.750787  0.338082  0.569337  1
  Zr  Zr131  1  0.084120  0.004748  0.569337  1
  Zr  Zr132  1  0.417453  0.671415  0.569337  1
  Zr  Zr133  1  0.634950  0.652075  0.596091  1
  Zr  Zr134  1  0.693043  0.995034  0.582739  1
  Zr  Zr135  1  0.026376  0.661701  0.582739  1
  Zr  Zr136  1  0.951725  0.501470  0.574142  1
  Zr  Zr137  1  0.285059  0.168137  0.574142  1
  Zr  Zr138  1  0.343219  0.511126  0.560758  1
  Zr  Zr139  1  0.560866  0.491289  0.587429  1
  Zr  Zr140  1  0.894200  0.157956  0.587429  1
  Zr  Zr141  1  0.227533  0.824622  0.587429  1
  Zr  Zr142  1  0.618392  0.834803  0.574142  1
  Zr  Zr143  1  0.676553  0.177793  0.560758  1
  Zr  Zr144  1  0.009886  0.844459  0.560758  1
  Zr  Zr145  1  0.796489  0.288566  0.636196  1
  Zr  Zr146  1  0.129822  0.955233  0.636196  1
  Zr  Zr147  1  0.185972  0.299199  0.623106  1
  Zr  Zr148  1  0.577771  0.308871  0.609770  1
  Zr  Zr149  1  0.911104  0.975537  0.609770  1
  Zr  Zr150  1  0.244438  0.642204  0.609770  1
  Zr  Zr151  1  0.463155  0.621899  0.636196  1
  Zr  Zr152  1  0.519306  0.965866  0.623106  1
  Zr  Zr153  1  0.852639  0.632533  0.623106  1
  Zr  Zr154  1  0.777710  0.472115  0.614659  1
  Zr  Zr155  1  0.111043  0.138782  0.614659  1
  Zr  Zr156  1  0.169956  0.481455  0.600807  1
  Zr  Zr157  1  0.386820  0.462899  0.628119  1
  Zr  Zr158  1  0.720153  0.129566  0.628119  1
  Zr  Zr159  1  0.053487  0.796232  0.628119  1
  Zr  Zr160  1  0.444376  0.805448  0.614659  1
  Zr  Zr161  1  0.503290  0.148122  0.600807  1
  Zr  Zr162  1  0.836623  0.814789  0.600807  1
  Zr  Zr163  1  0.622924  0.261670  0.677247  1
  Zr  Zr164  1  0.956257  0.928336  0.677247  1
  Zr  Zr165  1  0.013545  0.269857  0.663318  1
  Zr  Zr166  1  0.406116  0.278842  0.649201  1
  Zr  Zr167  1  0.739449  0.945508  0.649201  1
  Zr  Zr168  1  0.072782  0.612175  0.649201  1
  Zr  Zr169  1  0.289591  0.595003  0.677247  1
  Zr  Zr170  1  0.346878  0.936523  0.663318  1
  Zr  Zr171  1  0.680212  0.603190  0.663318  1
  Zr  Zr172  1  0.605063  0.440640  0.654853  1
  Zr  Zr173  1  0.938397  0.107307  0.654853  1
  Zr  Zr174  1  0.994398  0.452921  0.641216  1
  Zr  Zr175  1  0.214156  0.431252  0.667993  1
  Zr  Zr176  1  0.547489  0.097919  0.667993  1
  Zr  Zr177  1  0.880823  0.764585  0.667993  1
  Zr  Zr178  1  0.271730  0.773974  0.654853  1
  Zr  Zr179  1  0.327732  0.119588  0.641216  1
  Zr  Zr180  1  0.661065  0.786254  0.641216  1
  Zr  Zr181  1  0.443409  0.230583  0.711673  1
  Zr  Zr182  1  0.776742  0.897250  0.711673  1
  Zr  Zr183  1  0.840249  0.239822  0.699397  1
  Zr  Zr184  1  0.229305  0.251359  0.689330  1
  Zr  Zr185  1  0.562638  0.918026  0.689330  1
  Zr  Zr186  1  0.895972  0.584693  0.689330  1
  Zr  Zr187  1  0.110076  0.563916  0.711673  1
  Zr  Zr188  1  0.173583  0.906489  0.699397  1
  Zr  Zr189  1  0.506916  0.573156  0.699397  1
  Zr  Zr190  1  0.428400  0.414544  0.693338  1
  Zr  Zr191  1  0.761733  0.081210  0.693338  1
  Zr  Zr192  1  0.819155  0.424055  0.681086  1
  Zr  Zr193  1  0.036494  0.405466  0.704678  1
  Zr  Zr194  1  0.369827  0.072133  0.704678  1
  Zr  Zr195  1  0.703161  0.738800  0.704678  1
  Zr  Zr196  1  0.095066  0.747877  0.693338  1
  Zr  Zr197  1  0.152488  0.090721  0.681086  1
  Zr  Zr198  1  0.485821  0.757388  0.681086  1
