# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.36361161
_cell_length_b   16.36745304
_cell_length_c   49.49724887
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr252
_cell_volume   12613.7346464
_cell_formula_units_Z   252
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  0.995913  0.162745  0.287796  1
  Zr  Zr2  1  0.329365  0.829178  0.287916  1
  Zr  Zr3  1  0.249113  0.081813  0.332827  1
  Zr  Zr4  1  0.623962  0.122811  0.309860  1
  Zr  Zr5  1  0.957903  0.787382  0.309699  1
  Zr  Zr6  1  0.286069  0.457841  0.309034  1
  Zr  Zr7  1  0.662264  0.495718  0.287759  1
  Zr  Zr8  1  0.581056  0.749203  0.332737  1
  Zr  Zr9  1  0.032898  0.535604  0.268336  1
  Zr  Zr10  1  0.829166  0.328823  0.287758  1
  Zr  Zr11  1  0.162622  0.995922  0.287916  1
  Zr  Zr12  1  0.082619  0.247640  0.332738  1
  Zr  Zr13  1  0.456220  0.290552  0.309860  1
  Zr  Zr14  1  0.791251  0.952663  0.309036  1
  Zr  Zr15  1  0.120792  0.624493  0.309699  1
  Zr  Zr16  1  0.496184  0.662466  0.287796  1
  Zr  Zr17  1  0.415230  0.915697  0.332827  1
  Zr  Zr18  1  0.869099  0.699399  0.268335  1
  Zr  Zr19  1  0.017984  0.347755  0.277455  1
  Zr  Zr20  1  0.348578  0.015098  0.278211  1
  Zr  Zr21  1  0.269761  0.268093  0.320109  1
  Zr  Zr22  1  0.642662  0.309237  0.298865  1
  Zr  Zr23  1  0.976208  0.975935  0.298811  1
  Zr  Zr24  1  0.309357  0.642786  0.298811  1
  Zr  Zr25  1  0.681220  0.684498  0.277452  1
  Zr  Zr26  1  0.601497  0.936358  0.320107  1
  Zr  Zr27  1  0.935161  0.601742  0.322077  1
  Zr  Zr28  1  0.809408  0.141759  0.298800  1
  Zr  Zr29  1  0.143585  0.810163  0.298892  1
  Zr  Zr30  1  0.182947  0.180258  0.278198  1
  Zr  Zr31  1  0.435900  0.102499  0.320004  1
  Zr  Zr32  1  0.767149  0.770138  0.321178  1
  Zr  Zr33  1  0.103549  0.433738  0.321187  1
  Zr  Zr34  1  0.475180  0.475982  0.298800  1
  Zr  Zr35  1  0.513735  0.849467  0.278197  1
  Zr  Zr36  1  0.849102  0.515632  0.276858  1
  Zr  Zr37  1  0.876362  0.042982  0.353928  1
  Zr  Zr38  1  0.209828  0.709876  0.354104  1
  Zr  Zr39  1  0.131355  0.964734  0.398922  1
  Zr  Zr40  1  0.504086  0.004356  0.376511  1
  Zr  Zr41  1  0.837083  0.670976  0.377170  1
  Zr  Zr42  1  0.171141  0.336876  0.376671  1
  Zr  Zr43  1  0.543669  0.376778  0.354122  1
  Zr  Zr44  1  0.464788  0.631170  0.398780  1
  Zr  Zr45  1  0.917051  0.415738  0.331907  1
  Zr  Zr46  1  0.710165  0.210282  0.354123  1
  Zr  Zr47  1  0.043261  0.876442  0.354104  1
  Zr  Zr48  1  0.964529  0.131430  0.398780  1
  Zr  Zr49  1  0.337723  0.170718  0.376512  1
  Zr  Zr50  1  0.670246  0.837772  0.376667  1
  Zr  Zr51  1  0.004343  0.503715  0.377173  1
  Zr  Zr52  1  0.376368  0.542975  0.353928  1
  Zr  Zr53  1  0.298092  0.797997  0.398922  1
  Zr  Zr54  1  0.749152  0.583637  0.331906  1
  Zr  Zr55  1  0.896168  0.229737  0.343037  1
  Zr  Zr56  1  0.229683  0.896282  0.343299  1
  Zr  Zr57  1  0.151083  0.150748  0.388183  1
  Zr  Zr58  1  0.523637  0.190264  0.364855  1
  Zr  Zr59  1  0.857050  0.856812  0.365316  1
  Zr  Zr60  1  0.190187  0.523677  0.365317  1
  Zr  Zr61  1  0.563138  0.562765  0.343037  1
  Zr  Zr62  1  0.484116  0.817716  0.388183  1
  Zr  Zr63  1  0.817956  0.484591  0.387716  1
  Zr  Zr64  1  0.690601  0.022999  0.364710  1
  Zr  Zr65  1  0.023836  0.690461  0.366017  1
  Zr  Zr66  1  0.062797  0.062700  0.343143  1
  Zr  Zr67  1  0.317725  0.984357  0.388253  1
  Zr  Zr68  1  0.651077  0.650992  0.387922  1
  Zr  Zr69  1  0.984358  0.317711  0.387922  1
  Zr  Zr70  1  0.356372  0.357228  0.364709  1
  Zr  Zr71  1  0.396102  0.729396  0.343143  1
  Zr  Zr72  1  0.730188  0.396786  0.343010  1
  Zr  Zr73  1  0.758691  0.925624  0.420998  1
  Zr  Zr74  1  0.092433  0.592132  0.421407  1
  Zr  Zr75  1  0.013721  0.847056  0.465783  1
  Zr  Zr76  1  0.386219  0.886241  0.443687  1
  Zr  Zr77  1  0.719676  0.552923  0.443509  1
  Zr  Zr78  1  0.052785  0.219540  0.443576  1
  Zr  Zr79  1  0.425549  0.258917  0.420816  1
  Zr  Zr80  1  0.346839  0.513670  0.465577  1
  Zr  Zr81  1  0.798046  0.298241  0.398835  1
  Zr  Zr82  1  0.592254  0.092213  0.420816  1
  Zr  Zr83  1  0.925468  0.759095  0.421407  1
  Zr  Zr84  1  0.846978  0.013531  0.465577  1
  Zr  Zr85  1  0.219565  0.052895  0.443687  1
  Zr  Zr86  1  0.552864  0.719461  0.443576  1
  Zr  Zr87  1  0.886246  0.386353  0.443509  1
  Zr  Zr88  1  0.258962  0.425354  0.420999  1
  Zr  Zr89  1  0.180364  0.680413  0.465783  1
  Zr  Zr90  1  0.631599  0.464687  0.398835  1
  Zr  Zr91  1  0.778440  0.111587  0.409742  1
  Zr  Zr92  1  0.111970  0.778622  0.410068  1
  Zr  Zr93  1  0.033211  0.033275  0.454503  1
  Zr  Zr94  1  0.406001  0.072671  0.432359  1
  Zr  Zr95  1  0.738928  0.739506  0.432525  1
  Zr  Zr96  1  0.072835  0.405599  0.432527  1
  Zr  Zr97  1  0.444934  0.445092  0.409742  1
  Zr  Zr98  1  0.366591  0.699895  0.454503  1
  Zr  Zr99  1  0.699951  0.366635  0.454531  1
  Zr  Zr100  1  0.572357  0.906113  0.432393  1
  Zr  Zr101  1  0.905956  0.572629  0.432613  1
  Zr  Zr102  1  0.945149  0.945048  0.409866  1
  Zr  Zr103  1  0.199996  0.866680  0.454591  1
  Zr  Zr104  1  0.533223  0.533217  0.454471  1
  Zr  Zr105  1  0.866533  0.199907  0.454471  1
  Zr  Zr106  1  0.239442  0.239027  0.432395  1
  Zr  Zr107  1  0.278396  0.611802  0.409866  1
  Zr  Zr108  1  0.611807  0.278460  0.409843  1
  Zr  Zr109  1  0.640916  0.807849  0.488142  1
  Zr  Zr110  1  0.974492  0.474449  0.488223  1
  Zr  Zr111  1  0.895925  0.729338  0.532882  1
  Zr  Zr112  1  0.268435  0.768583  0.510230  1
  Zr  Zr113  1  0.601718  0.435233  0.510155  1
  Zr  Zr114  1  0.935160  0.101679  0.510155  1
  Zr  Zr115  1  0.307817  0.141066  0.488135  1
  Zr  Zr116  1  0.229198  0.395814  0.532664  1
  Zr  Zr117  1  0.680332  0.180231  0.465503  1
  Zr  Zr118  1  0.474356  0.974527  0.488134  1
  Zr  Zr119  1  0.807738  0.641203  0.488223  1
  Zr  Zr120  1  0.729072  0.895940  0.532664  1
  Zr  Zr121  1  0.101857  0.935161  0.510231  1
  Zr  Zr122  1  0.434955  0.601885  0.510155  1
  Zr  Zr123  1  0.768509  0.268443  0.510155  1
  Zr  Zr124  1  0.141138  0.307627  0.488143  1
  Zr  Zr125  1  0.062596  0.562667  0.532882  1
  Zr  Zr126  1  0.513538  0.347025  0.465503  1
  Zr  Zr127  1  0.660593  0.994105  0.476778  1
  Zr  Zr128  1  0.994117  0.660820  0.477150  1
  Zr  Zr129  1  0.915552  0.915397  0.521485  1
  Zr  Zr130  1  0.288138  0.954856  0.499241  1
  Zr  Zr131  1  0.621433  0.621411  0.499194  1
  Zr  Zr132  1  0.954694  0.288151  0.499194  1
  Zr  Zr133  1  0.327403  0.327295  0.476778  1
  Zr  Zr134  1  0.248664  0.582285  0.521485  1
  Zr  Zr135  1  0.582141  0.248874  0.521218  1
  Zr  Zr136  1  0.454763  0.788075  0.499200  1
  Zr  Zr137  1  0.788143  0.454861  0.499231  1
  Zr  Zr138  1  0.827265  0.827496  0.476997  1
  Zr  Zr139  1  0.082195  0.748928  0.521639  1
  Zr  Zr140  1  0.415329  0.415568  0.521277  1
  Zr  Zr141  1  0.748836  0.082062  0.521277  1
  Zr  Zr142  1  0.121357  0.121481  0.499199  1
  Zr  Zr143  1  0.160794  0.493967  0.476998  1
  Zr  Zr144  1  0.494057  0.160760  0.476715  1
  Zr  Zr145  1  0.523234  0.689958  0.554825  1
  Zr  Zr146  1  0.856656  0.356705  0.554918  1
  Zr  Zr147  1  0.778113  0.611597  0.599643  1
  Zr  Zr148  1  0.150452  0.650879  0.577531  1
  Zr  Zr149  1  0.483971  0.317389  0.576949  1
  Zr  Zr150  1  0.817333  0.983809  0.577123  1
  Zr  Zr151  1  0.189967  0.023465  0.554775  1
  Zr  Zr152  1  0.111334  0.278233  0.599482  1
  Zr  Zr153  1  0.562457  0.062643  0.532576  1
  Zr  Zr154  1  0.356704  0.856727  0.554775  1
  Zr  Zr155  1  0.689946  0.523415  0.554918  1
  Zr  Zr156  1  0.611440  0.778126  0.599482  1
  Zr  Zr157  1  0.984108  0.817223  0.577532  1
  Zr  Zr158  1  0.317037  0.484104  0.577123  1
  Zr  Zr159  1  0.650616  0.150743  0.576949  1
  Zr  Zr160  1  0.023198  0.189994  0.554825  1
  Zr  Zr161  1  0.944804  0.444905  0.599644  1
  Zr  Zr162  1  0.395901  0.229199  0.532576  1
  Zr  Zr163  1  0.542870  0.876320  0.543823  1
  Zr  Zr164  1  0.876332  0.543083  0.543961  1
  Zr  Zr165  1  0.797604  0.797862  0.588542  1
  Zr  Zr166  1  0.170304  0.837071  0.565964  1
  Zr  Zr167  1  0.503413  0.503892  0.565755  1
  Zr  Zr168  1  0.837127  0.170178  0.565756  1
  Zr  Zr169  1  0.209569  0.209621  0.543823  1
  Zr  Zr170  1  0.131080  0.464385  0.588543  1
  Zr  Zr171  1  0.464411  0.131193  0.588467  1
  Zr  Zr172  1  0.336632  0.670600  0.565869  1
  Zr  Zr173  1  0.670371  0.337136  0.565725  1
  Zr  Zr174  1  0.709575  0.709657  0.543864  1
  Zr  Zr175  1  0.964538  0.631320  0.588773  1
  Zr  Zr176  1  0.297721  0.297620  0.588400  1
  Zr  Zr177  1  0.630839  0.964503  0.588399  1
  Zr  Zr178  1  0.003834  0.003398  0.565870  1
  Zr  Zr179  1  0.042905  0.376327  0.543864  1
  Zr  Zr180  1  0.376292  0.043043  0.543876  1
  Zr  Zr181  1  0.405064  0.572483  0.621274  1
  Zr  Zr182  1  0.739022  0.239029  0.621172  1
  Zr  Zr183  1  0.660139  0.494102  0.666314  1
  Zr  Zr184  1  0.033113  0.533001  0.644484  1
  Zr  Zr185  1  0.366554  0.199991  0.644410  1
  Zr  Zr186  1  0.699337  0.866410  0.644282  1
  Zr  Zr187  1  0.072216  0.905253  0.621750  1
  Zr  Zr188  1  0.993810  0.159129  0.666370  1
  Zr  Zr189  1  0.444873  0.944906  0.599541  1
  Zr  Zr190  1  0.238446  0.739024  0.621748  1
  Zr  Zr191  1  0.572221  0.405830  0.621172  1
  Zr  Zr192  1  0.492280  0.660659  0.666369  1
  Zr  Zr193  1  0.866181  0.699932  0.644484  1
  Zr  Zr194  1  0.199591  0.366156  0.644283  1
  Zr  Zr195  1  0.533171  0.033373  0.644409  1
  Zr  Zr196  1  0.905678  0.071869  0.621276  1
  Zr  Zr197  1  0.827253  0.326988  0.666314  1
  Zr  Zr198  1  0.278114  0.111666  0.599541  1
  Zr  Zr199  1  0.425107  0.758516  0.610355  1
  Zr  Zr200  1  0.758556  0.425358  0.610604  1
  Zr  Zr201  1  0.679455  0.680021  0.655315  1
  Zr  Zr202  1  0.052635  0.719441  0.634009  1
  Zr  Zr203  1  0.386107  0.385448  0.632652  1
  Zr  Zr204  1  0.718639  0.052916  0.632652  1
  Zr  Zr205  1  0.091713  0.091910  0.610356  1
  Zr  Zr206  1  0.013186  0.346290  0.655315  1
  Zr  Zr207  1  0.346766  0.013600  0.655251  1
  Zr  Zr208  1  0.219156  0.552420  0.633242  1
  Zr  Zr209  1  0.552560  0.219368  0.632786  1
  Zr  Zr210  1  0.591528  0.592036  0.610577  1
  Zr  Zr211  1  0.846678  0.513512  0.655450  1
  Zr  Zr212  1  0.179679  0.179991  0.655174  1
  Zr  Zr213  1  0.513156  0.846513  0.655173  1
  Zr  Zr214  1  0.885614  0.885966  0.633243  1
  Zr  Zr215  1  0.925234  0.258329  0.610578  1
  Zr  Zr216  1  0.258609  0.925413  0.610183  1
  Zr  Zr217  1  0.289212  0.450899  0.688765  1
  Zr  Zr218  1  0.620420  0.121654  0.689312  1
  Zr  Zr219  1  0.542279  0.374911  0.731012  1
  Zr  Zr220  1  0.914318  0.414434  0.710617  1
  Zr  Zr221  1  0.246352  0.080119  0.710566  1
  Zr  Zr222  1  0.580137  0.747329  0.710556  1
  Zr  Zr223  1  0.951973  0.789798  0.689424  1
  Zr  Zr224  1  0.872549  0.044097  0.730243  1
  Zr  Zr225  1  0.327152  0.828168  0.665572  1
  Zr  Zr226  1  0.122958  0.618817  0.689426  1
  Zr  Zr227  1  0.454812  0.287263  0.689312  1
  Zr  Zr228  1  0.377165  0.539480  0.730242  1
  Zr  Zr229  1  0.747561  0.581192  0.710617  1
  Zr  Zr230  1  0.080457  0.247015  0.710556  1
  Zr  Zr231  1  0.413243  0.913222  0.710566  1
  Zr  Zr232  1  0.784055  0.956056  0.688764  1
  Zr  Zr233  1  0.707979  0.209210  0.731012  1
  Zr  Zr234  1  0.161318  0.994003  0.665573  1
  Zr  Zr235  1  0.306055  0.641874  0.677360  1
  Zr  Zr236  1  0.641302  0.308161  0.676497  1
  Zr  Zr237  1  0.559649  0.561791  0.721510  1
  Zr  Zr238  1  0.934599  0.601455  0.699595  1
  Zr  Zr239  1  0.266567  0.265757  0.699502  1
  Zr  Zr240  1  0.598901  0.933421  0.699502  1
  Zr  Zr241  1  0.975025  0.972903  0.677367  1
  Zr  Zr242  1  0.894892  0.226547  0.721510  1
  Zr  Zr243  1  0.227768  0.894675  0.720239  1
  Zr  Zr244  1  0.100431  0.433457  0.699515  1
  Zr  Zr245  1  0.432985  0.099839  0.699572  1
  Zr  Zr246  1  0.474125  0.474787  0.676480  1
  Zr  Zr247  1  0.727822  0.394719  0.721452  1
  Zr  Zr248  1  0.060948  0.058375  0.720987  1
  Zr  Zr249  1  0.391460  0.727844  0.720984  1
  Zr  Zr250  1  0.766600  0.767287  0.699515  1
  Zr  Zr251  1  0.807929  0.140983  0.676480  1
  Zr  Zr252  1  0.140558  0.807402  0.678252  1
