# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   23.14961283
_cell_length_b   16.88801455
_cell_length_c   46.73319022
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   74.69588620
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr324
_cell_volume   17622.4914761
_cell_formula_units_Z   324
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  0.411091  0.667548  0.290320  1
  Zr  Zr2  1  0.911091  0.667548  0.290320  1
  Zr  Zr3  1  0.048160  0.659416  0.304009  1
  Zr  Zr4  1  0.244425  0.334215  0.290320  1
  Zr  Zr5  1  0.185048  0.646987  0.319555  1
  Zr  Zr6  1  0.381493  0.326082  0.304009  1
  Zr  Zr7  1  0.548160  0.659416  0.304009  1
  Zr  Zr8  1  0.744425  0.334215  0.290320  1
  Zr  Zr9  1  0.685048  0.646987  0.319555  1
  Zr  Zr10  1  0.881493  0.326082  0.304009  1
  Zr  Zr11  1  0.077758  1.000881  0.290320  1
  Zr  Zr12  1  0.018381  0.313654  0.319555  1
  Zr  Zr13  1  0.214826  0.992749  0.304009  1
  Zr  Zr14  1  0.351715  0.980320  0.319555  1
  Zr  Zr15  1  0.577758  1.000881  0.290320  1
  Zr  Zr16  1  0.518381  0.313654  0.319555  1
  Zr  Zr17  1  0.714826  0.992749  0.304009  1
  Zr  Zr18  1  0.851715  0.980320  0.319555  1
  Zr  Zr19  1  0.274249  0.469087  0.329928  1
  Zr  Zr20  1  0.774249  0.469087  0.329928  1
  Zr  Zr21  1  1.000611  0.496443  0.299952  1
  Zr  Zr22  1  0.107583  0.135754  0.329928  1
  Zr  Zr23  1  0.137644  0.481692  0.313983  1
  Zr  Zr24  1  0.333945  0.163109  0.299952  1
  Zr  Zr25  1  0.500611  0.496443  0.299952  1
  Zr  Zr26  1  0.607583  0.135754  0.329928  1
  Zr  Zr27  1  0.637644  0.481692  0.313983  1
  Zr  Zr28  1  0.833945  0.163109  0.299952  1
  Zr  Zr29  1  0.940916  0.802421  0.329928  1
  Zr  Zr30  1  0.970977  0.148358  0.313983  1
  Zr  Zr31  1  0.167278  0.829776  0.299952  1
  Zr  Zr32  1  0.304310  0.815025  0.313983  1
  Zr  Zr33  1  0.440916  0.802421  0.329928  1
  Zr  Zr34  1  0.470977  0.148358  0.313983  1
  Zr  Zr35  1  0.667278  0.829776  0.299952  1
  Zr  Zr36  1  0.804310  0.815025  0.313983  1
  Zr  Zr37  1  0.322065  0.633177  0.334726  1
  Zr  Zr38  1  0.822065  0.633177  0.334726  1
  Zr  Zr39  1  0.960363  0.620131  0.351650  1
  Zr  Zr40  1  0.155398  0.299843  0.334726  1
  Zr  Zr41  1  0.097225  0.605506  0.366602  1
  Zr  Zr42  1  0.293697  0.286798  0.351650  1
  Zr  Zr43  1  0.460363  0.620131  0.351650  1
  Zr  Zr44  1  0.655398  0.299843  0.334726  1
  Zr  Zr45  1  0.597225  0.605506  0.366602  1
  Zr  Zr46  1  0.793697  0.286798  0.351650  1
  Zr  Zr47  1  0.988732  0.966510  0.334726  1
  Zr  Zr48  1  0.930558  0.272172  0.366602  1
  Zr  Zr49  1  0.127030  0.953464  0.351650  1
  Zr  Zr50  1  0.263892  0.938839  0.366602  1
  Zr  Zr51  1  0.488732  0.966510  0.334726  1
  Zr  Zr52  1  0.430558  0.272172  0.366602  1
  Zr  Zr53  1  0.627030  0.953464  0.351650  1
  Zr  Zr54  1  0.763892  0.938839  0.366602  1
  Zr  Zr55  1  0.187331  0.429402  0.377732  1
  Zr  Zr56  1  0.687331  0.429402  0.377732  1
  Zr  Zr57  1  0.911496  0.458735  0.345964  1
  Zr  Zr58  1  0.020664  0.096069  0.377732  1
  Zr  Zr59  1  0.049361  0.444109  0.362701  1
  Zr  Zr60  1  0.244829  0.125402  0.345964  1
  Zr  Zr61  1  0.411496  0.458735  0.345964  1
  Zr  Zr62  1  0.520664  0.096069  0.377732  1
  Zr  Zr63  1  0.549361  0.444109  0.362701  1
  Zr  Zr64  1  0.744829  0.125402  0.345964  1
  Zr  Zr65  1  0.853998  0.762736  0.377732  1
  Zr  Zr66  1  0.882694  0.110775  0.362701  1
  Zr  Zr67  1  0.078162  0.792068  0.345964  1
  Zr  Zr68  1  0.216027  0.777442  0.362701  1
  Zr  Zr69  1  0.353998  0.762736  0.377732  1
  Zr  Zr70  1  0.382694  0.110775  0.362701  1
  Zr  Zr71  1  0.578162  0.792068  0.345964  1
  Zr  Zr72  1  0.716027  0.777442  0.362701  1
  Zr  Zr73  1  0.234535  0.591504  0.382704  1
  Zr  Zr74  1  0.734535  0.591504  0.382704  1
  Zr  Zr75  1  0.871347  0.578621  0.399094  1
  Zr  Zr76  1  0.067869  0.258170  0.382704  1
  Zr  Zr77  1  0.008572  0.565399  0.415115  1
  Zr  Zr78  1  0.204681  0.245288  0.399094  1
  Zr  Zr79  1  0.371347  0.578621  0.399094  1
  Zr  Zr80  1  0.567869  0.258170  0.382704  1
  Zr  Zr81  1  0.508572  0.565399  0.415115  1
  Zr  Zr82  1  0.704681  0.245288  0.399094  1
  Zr  Zr83  1  0.901202  0.924837  0.382704  1
  Zr  Zr84  1  0.841905  0.232066  0.415115  1
  Zr  Zr85  1  0.038014  0.911954  0.399094  1
  Zr  Zr86  1  0.175239  0.898733  0.415115  1
  Zr  Zr87  1  0.401202  0.924837  0.382704  1
  Zr  Zr88  1  0.341905  0.232066  0.415115  1
  Zr  Zr89  1  0.538014  0.911954  0.399094  1
  Zr  Zr90  1  0.675239  0.898733  0.415115  1
  Zr  Zr91  1  0.099505  0.389032  0.425713  1
  Zr  Zr92  1  0.599505  0.389032  0.425713  1
  Zr  Zr93  1  0.825265  0.416332  0.393866  1
  Zr  Zr94  1  0.932838  0.055699  0.425713  1
  Zr  Zr95  1  0.962296  0.402407  0.409808  1
  Zr  Zr96  1  0.158598  0.082999  0.393866  1
  Zr  Zr97  1  0.325265  0.416332  0.393866  1
  Zr  Zr98  1  0.432838  0.055699  0.425713  1
  Zr  Zr99  1  0.462296  0.402407  0.409808  1
  Zr  Zr100  1  0.658598  0.082999  0.393866  1
  Zr  Zr101  1  0.766171  0.722366  0.425713  1
  Zr  Zr102  1  0.795629  0.069074  0.409808  1
  Zr  Zr103  1  0.991931  0.749666  0.393866  1
  Zr  Zr104  1  0.128963  0.735741  0.409808  1
  Zr  Zr105  1  0.266171  0.722366  0.425713  1
  Zr  Zr106  1  0.295629  0.069074  0.409808  1
  Zr  Zr107  1  0.491931  0.749666  0.393866  1
  Zr  Zr108  1  0.628963  0.735741  0.409808  1
  Zr  Zr109  1  0.145689  0.551541  0.430624  1
  Zr  Zr110  1  0.645689  0.551541  0.430624  1
  Zr  Zr111  1  0.782811  0.538076  0.446679  1
  Zr  Zr112  1  0.979023  0.218208  0.430624  1
  Zr  Zr113  1  0.920085  0.524573  0.462651  1
  Zr  Zr114  1  0.116144  0.204742  0.446679  1
  Zr  Zr115  1  0.282811  0.538076  0.446679  1
  Zr  Zr116  1  0.479023  0.218208  0.430624  1
  Zr  Zr117  1  0.420085  0.524573  0.462651  1
  Zr  Zr118  1  0.616144  0.204742  0.446679  1
  Zr  Zr119  1  0.812356  0.884874  0.430624  1
  Zr  Zr120  1  0.753419  0.191240  0.462651  1
  Zr  Zr121  1  0.949478  0.871409  0.446679  1
  Zr  Zr122  1  0.086752  0.857906  0.462651  1
  Zr  Zr123  1  0.312356  0.884874  0.430624  1
  Zr  Zr124  1  0.253419  0.191240  0.462651  1
  Zr  Zr125  1  0.449478  0.871409  0.446679  1
  Zr  Zr126  1  0.586752  0.857906  0.462651  1
  Zr  Zr127  1  0.011235  0.348684  0.473432  1
  Zr  Zr128  1  0.511235  0.348684  0.473432  1
  Zr  Zr129  1  0.736747  0.375936  0.441530  1
  Zr  Zr130  1  0.844568  0.015351  0.473432  1
  Zr  Zr131  1  0.874041  0.362403  0.457575  1
  Zr  Zr132  1  0.070080  0.042603  0.441530  1
  Zr  Zr133  1  0.236747  0.375936  0.441530  1
  Zr  Zr134  1  0.344568  0.015351  0.473432  1
  Zr  Zr135  1  0.374041  0.362403  0.457575  1
  Zr  Zr136  1  0.570080  0.042603  0.441530  1
  Zr  Zr137  1  0.677901  0.682018  0.473432  1
  Zr  Zr138  1  0.707374  0.029070  0.457575  1
  Zr  Zr139  1  0.903414  0.709269  0.441530  1
  Zr  Zr140  1  0.040708  0.695736  0.457575  1
  Zr  Zr141  1  0.177901  0.682018  0.473432  1
  Zr  Zr142  1  0.207374  0.029070  0.457575  1
  Zr  Zr143  1  0.403414  0.709269  0.441530  1
  Zr  Zr144  1  0.540708  0.695736  0.457575  1
  Zr  Zr145  1  0.057375  0.511036  0.478529  1
  Zr  Zr146  1  0.557375  0.511036  0.478529  1
  Zr  Zr147  1  0.694487  0.497582  0.494434  1
  Zr  Zr148  1  0.890708  0.177703  0.478529  1
  Zr  Zr149  1  0.831659  0.484183  0.510384  1
  Zr  Zr150  1  0.027820  0.164248  0.494434  1
  Zr  Zr151  1  0.194487  0.497582  0.494434  1
  Zr  Zr152  1  0.390708  0.177703  0.478529  1
  Zr  Zr153  1  0.331659  0.484183  0.510384  1
  Zr  Zr154  1  0.527820  0.164248  0.494434  1
  Zr  Zr155  1  0.724041  0.844370  0.478529  1
  Zr  Zr156  1  0.664993  0.150850  0.510384  1
  Zr  Zr157  1  0.861153  0.830915  0.494434  1
  Zr  Zr158  1  0.998326  0.817516  0.510384  1
  Zr  Zr159  1  0.224041  0.844370  0.478529  1
  Zr  Zr160  1  0.164993  0.150850  0.510384  1
  Zr  Zr161  1  0.361153  0.830915  0.494434  1
  Zr  Zr162  1  0.498326  0.817516  0.510384  1
  Zr  Zr163  1  0.922793  0.308325  0.521144  1
  Zr  Zr164  1  0.422793  0.308325  0.521144  1
  Zr  Zr165  1  0.648509  0.335179  0.489289  1
  Zr  Zr166  1  0.756127  0.974992  0.521144  1
  Zr  Zr167  1  0.785681  0.321780  0.505239  1
  Zr  Zr168  1  0.981842  0.001845  0.489289  1
  Zr  Zr169  1  0.148509  0.335179  0.489289  1
  Zr  Zr170  1  0.256127  0.974992  0.521144  1
  Zr  Zr171  1  0.285681  0.321780  0.505239  1
  Zr  Zr172  1  0.481842  0.001845  0.489289  1
  Zr  Zr173  1  0.589460  0.641659  0.521144  1
  Zr  Zr174  1  0.619015  0.988446  0.505239  1
  Zr  Zr175  1  0.815176  0.668512  0.489289  1
  Zr  Zr176  1  0.952348  0.655113  0.505239  1
  Zr  Zr177  1  0.089460  0.641659  0.521144  1
  Zr  Zr178  1  0.119015  0.988446  0.505239  1
  Zr  Zr179  1  0.315176  0.668512  0.489289  1
  Zr  Zr180  1  0.452348  0.655113  0.505239  1
  Zr  Zr181  1  0.968934  0.470677  0.526241  1
  Zr  Zr182  1  0.468934  0.470677  0.526241  1
  Zr  Zr183  1  0.606127  0.456959  0.542098  1
  Zr  Zr184  1  0.802267  0.137344  0.526241  1
  Zr  Zr185  1  0.743421  0.443426  0.558143  1
  Zr  Zr186  1  0.939461  0.123625  0.542098  1
  Zr  Zr187  1  0.106127  0.456959  0.542098  1
  Zr  Zr188  1  0.302267  0.137344  0.526241  1
  Zr  Zr189  1  0.243421  0.443426  0.558143  1
  Zr  Zr190  1  0.439461  0.123625  0.542098  1
  Zr  Zr191  1  0.635600  0.804010  0.526241  1
  Zr  Zr192  1  0.576755  0.110092  0.558143  1
  Zr  Zr193  1  0.772794  0.790292  0.542098  1
  Zr  Zr194  1  0.910088  0.776759  0.558143  1
  Zr  Zr195  1  0.135600  0.804010  0.526241  1
  Zr  Zr196  1  0.076755  0.110092  0.558143  1
  Zr  Zr197  1  0.272794  0.790292  0.542098  1
  Zr  Zr198  1  0.410088  0.776759  0.558143  1
  Zr  Zr199  1  0.834479  0.267821  0.569049  1
  Zr  Zr200  1  0.334479  0.267821  0.569049  1
  Zr  Zr201  1  0.560083  0.294788  0.537023  1
  Zr  Zr202  1  0.667812  0.934487  0.569049  1
  Zr  Zr203  1  0.697357  0.281286  0.552994  1
  Zr  Zr204  1  0.893416  0.961455  0.537023  1
  Zr  Zr205  1  0.060083  0.294788  0.537023  1
  Zr  Zr206  1  0.167812  0.934487  0.569049  1
  Zr  Zr207  1  0.197357  0.281286  0.552994  1
  Zr  Zr208  1  0.393416  0.961455  0.537023  1
  Zr  Zr209  1  0.501146  0.601154  0.569049  1
  Zr  Zr210  1  0.530690  0.947952  0.552994  1
  Zr  Zr211  1  0.726749  0.628122  0.537023  1
  Zr  Zr212  1  0.864024  0.614619  0.552994  1
  Zr  Zr213  1  1.001146  0.601154  0.569049  1
  Zr  Zr214  1  0.030690  0.947952  0.552994  1
  Zr  Zr215  1  0.226749  0.628122  0.537023  1
  Zr  Zr216  1  0.364024  0.614619  0.552994  1
  Zr  Zr217  1  0.880664  0.430329  0.573960  1
  Zr  Zr218  1  0.380664  0.430329  0.573960  1
  Zr  Zr219  1  0.517872  0.416954  0.589865  1
  Zr  Zr220  1  0.713997  0.096996  0.573960  1
  Zr  Zr221  1  0.654903  0.403029  0.605807  1
  Zr  Zr222  1  0.851206  0.083621  0.589865  1
  Zr  Zr223  1  0.017872  0.416954  0.589865  1
  Zr  Zr224  1  0.213997  0.096996  0.573960  1
  Zr  Zr225  1  0.154903  0.403029  0.605807  1
  Zr  Zr226  1  0.351206  0.083621  0.589865  1
  Zr  Zr227  1  0.547330  0.763663  0.573960  1
  Zr  Zr228  1  0.488237  0.069696  0.605807  1
  Zr  Zr229  1  0.684539  0.750288  0.589865  1
  Zr  Zr230  1  0.821570  0.736363  0.605807  1
  Zr  Zr231  1  0.047330  0.763663  0.573960  1
  Zr  Zr232  1  0.988237  0.069696  0.605807  1
  Zr  Zr233  1  0.184539  0.750288  0.589865  1
  Zr  Zr234  1  0.321570  0.736363  0.605807  1
  Zr  Zr235  1  0.745633  0.227858  0.616969  1
  Zr  Zr236  1  0.245633  0.227858  0.616969  1
  Zr  Zr237  1  0.471596  0.253962  0.584559  1
  Zr  Zr238  1  0.578966  0.894525  0.616969  1
  Zr  Zr239  1  0.608821  0.240740  0.600579  1
  Zr  Zr240  1  0.804929  0.920629  0.584559  1
  Zr  Zr241  1  0.971596  0.253962  0.584559  1
  Zr  Zr242  1  0.078966  0.894525  0.616969  1
  Zr  Zr243  1  0.108821  0.240740  0.600579  1
  Zr  Zr244  1  0.304929  0.920629  0.584559  1
  Zr  Zr245  1  0.412299  0.561191  0.616969  1
  Zr  Zr246  1  0.442154  0.907407  0.600579  1
  Zr  Zr247  1  0.638263  0.587296  0.584559  1
  Zr  Zr248  1  0.775488  0.574074  0.600579  1
  Zr  Zr249  1  0.912299  0.561191  0.616969  1
  Zr  Zr250  1  0.942154  0.907407  0.600579  1
  Zr  Zr251  1  0.138263  0.587296  0.584559  1
  Zr  Zr252  1  0.275488  0.574074  0.600579  1
  Zr  Zr253  1  0.792837  0.389959  0.621941  1
  Zr  Zr254  1  0.292837  0.389959  0.621941  1
  Zr  Zr255  1  0.430807  0.375253  0.636972  1
  Zr  Zr256  1  0.626170  0.056626  0.621941  1
  Zr  Zr257  1  0.568672  0.360627  0.653709  1
  Zr  Zr258  1  0.764141  0.041919  0.636972  1
  Zr  Zr259  1  0.930807  0.375253  0.636972  1
  Zr  Zr260  1  0.126170  0.056626  0.621941  1
  Zr  Zr261  1  0.068672  0.360627  0.653709  1
  Zr  Zr262  1  0.264141  0.041919  0.636972  1
  Zr  Zr263  1  0.459504  0.723293  0.621941  1
  Zr  Zr264  1  0.402006  0.027293  0.653709  1
  Zr  Zr265  1  0.597474  0.708586  0.636972  1
  Zr  Zr266  1  0.735339  0.693960  0.653709  1
  Zr  Zr267  1  0.959504  0.723293  0.621941  1
  Zr  Zr268  1  0.902006  0.027293  0.653709  1
  Zr  Zr269  1  0.097474  0.708586  0.636972  1
  Zr  Zr270  1  0.235339  0.693960  0.653709  1
  Zr  Zr271  1  0.658103  0.186185  0.664947  1
  Zr  Zr272  1  0.158103  0.186185  0.664947  1
  Zr  Zr273  1  0.382943  0.213856  0.633071  1
  Zr  Zr274  1  0.491436  0.852851  0.664947  1
  Zr  Zr275  1  0.519805  0.199231  0.648023  1
  Zr  Zr276  1  0.716276  0.880523  0.633071  1
  Zr  Zr277  1  0.882943  0.213856  0.633071  1
  Zr  Zr278  1  0.991436  0.852851  0.664947  1
  Zr  Zr279  1  0.019805  0.199231  0.648023  1
  Zr  Zr280  1  0.216276  0.880523  0.633071  1
  Zr  Zr281  1  0.324770  0.519518  0.664947  1
  Zr  Zr282  1  0.353138  0.865897  0.648023  1
  Zr  Zr283  1  0.549610  0.547189  0.633071  1
  Zr  Zr284  1  0.686472  0.532564  0.648023  1
  Zr  Zr285  1  0.824770  0.519518  0.664947  1
  Zr  Zr286  1  0.853138  0.865897  0.648023  1
  Zr  Zr287  1  0.049610  0.547189  0.633071  1
  Zr  Zr288  1  0.186472  0.532564  0.648023  1
  Zr  Zr289  1  0.705919  0.350274  0.669746  1
  Zr  Zr290  1  0.205919  0.350274  0.669746  1
  Zr  Zr291  1  0.342525  0.337670  0.685690  1
  Zr  Zr292  1  0.539252  0.016941  0.669746  1
  Zr  Zr293  1  0.479557  0.322919  0.699721  1
  Zr  Zr294  1  0.675858  0.004336  0.685690  1
  Zr  Zr295  1  0.842525  0.337670  0.685690  1
  Zr  Zr296  1  0.039252  0.016941  0.669746  1
  Zr  Zr297  1  0.979557  0.322919  0.699721  1
  Zr  Zr298  1  0.175858  0.004336  0.685690  1
  Zr  Zr299  1  0.372585  0.683607  0.669746  1
  Zr  Zr300  1  0.312890  0.989585  0.699721  1
  Zr  Zr301  1  0.509191  0.671003  0.685690  1
  Zr  Zr302  1  0.646224  0.656252  0.699721  1
  Zr  Zr303  1  0.872585  0.683607  0.669746  1
  Zr  Zr304  1  0.812890  0.989585  0.699721  1
  Zr  Zr305  1  0.009191  0.671003  0.685690  1
  Zr  Zr306  1  0.146224  0.656252  0.699721  1
  Zr  Zr307  1  0.569077  0.151814  0.709353  1
  Zr  Zr308  1  0.069077  0.151814  0.709353  1
  Zr  Zr309  1  0.295120  0.172374  0.680118  1
  Zr  Zr310  1  0.402410  0.818480  0.709353  1
  Zr  Zr311  1  0.432009  0.159946  0.695664  1
  Zr  Zr312  1  0.628454  0.839041  0.680118  1
  Zr  Zr313  1  0.795120  0.172374  0.680118  1
  Zr  Zr314  1  0.902410  0.818480  0.709353  1
  Zr  Zr315  1  0.932009  0.159946  0.695664  1
  Zr  Zr316  1  0.128454  0.839041  0.680118  1
  Zr  Zr317  1  0.235744  0.485147  0.709353  1
  Zr  Zr318  1  0.265342  0.826613  0.695664  1
  Zr  Zr319  1  0.461787  0.505708  0.680118  1
  Zr  Zr320  1  0.598675  0.493279  0.695664  1
  Zr  Zr321  1  0.735744  0.485147  0.709353  1
  Zr  Zr322  1  0.765342  0.826613  0.695664  1
  Zr  Zr323  1  0.961787  0.505708  0.680118  1
  Zr  Zr324  1  0.098675  0.493279  0.695664  1
