# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.35895415
_cell_length_b   16.35582745
_cell_length_c   49.87453832
_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   12697.2393708
_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  0.832201  0.333172  0.283760  1
  Zr  Zr2  1  0.165390  0.999699  0.283815  1
  Zr  Zr3  1  0.088412  0.255226  0.328591  1
  Zr  Zr4  1  0.460497  0.294721  0.305180  1
  Zr  Zr5  1  0.793794  0.961422  0.305179  1
  Zr  Zr6  1  0.127125  0.628054  0.305243  1
  Zr  Zr7  1  0.498732  0.666359  0.283816  1
  Zr  Zr8  1  0.421449  0.922391  0.328643  1
  Zr  Zr9  1  0.754285  0.589354  0.328592  1
  Zr  Zr10  1  0.998965  0.166807  0.283749  1
  Zr  Zr11  1  0.332007  0.832976  0.283830  1
  Zr  Zr12  1  0.254997  0.088825  0.328637  1
  Zr  Zr13  1  0.627183  0.128110  0.305198  1
  Zr  Zr14  1  0.960267  0.794478  0.305081  1
  Zr  Zr15  1  0.293555  0.461194  0.305083  1
  Zr  Zr16  1  0.665842  0.499936  0.283750  1
  Zr  Zr17  1  0.587883  0.755939  0.328638  1
  Zr  Zr18  1  0.035404  0.536433  0.264838  1
  Zr  Zr19  1  0.813155  0.147400  0.294590  1
  Zr  Zr20  1  0.146178  0.813958  0.294471  1
  Zr  Zr21  1  0.185501  0.185160  0.273966  1
  Zr  Zr22  1  0.441527  0.108758  0.316189  1
  Zr  Zr23  1  0.773942  0.776280  0.316226  1
  Zr  Zr24  1  0.109188  0.440838  0.317243  1
  Zr  Zr25  1  0.479722  0.480594  0.294555  1
  Zr  Zr26  1  0.517800  0.852506  0.274011  1
  Zr  Zr27  1  0.850992  0.520158  0.273417  1
  Zr  Zr28  1  0.019149  0.351988  0.273415  1
  Zr  Zr29  1  0.351500  0.018806  0.274011  1
  Zr  Zr30  1  0.275361  0.274863  0.316224  1
  Zr  Zr31  1  0.646456  0.314102  0.294590  1
  Zr  Zr32  1  0.979648  0.980664  0.294554  1
  Zr  Zr33  1  0.313013  0.647122  0.294471  1
  Zr  Zr34  1  0.684158  0.686508  0.273967  1
  Zr  Zr35  1  0.607842  0.942443  0.316189  1
  Zr  Zr36  1  0.939913  0.610114  0.317251  1
  Zr  Zr37  1  0.715121  0.216034  0.350288  1
  Zr  Zr38  1  0.048358  0.882628  0.350229  1
  Zr  Zr39  1  0.969640  0.137279  0.394857  1
  Zr  Zr40  1  0.342793  0.176638  0.372585  1
  Zr  Zr41  1  0.675751  0.843679  0.372586  1
  Zr  Zr42  1  0.009317  0.510201  0.372976  1
  Zr  Zr43  1  0.381717  0.549271  0.350230  1
  Zr  Zr44  1  0.302979  0.803863  0.394874  1
  Zr  Zr45  1  0.636395  0.470524  0.394857  1
  Zr  Zr46  1  0.881721  0.049338  0.350281  1
  Zr  Zr47  1  0.214975  0.715888  0.350191  1
  Zr  Zr48  1  0.136286  0.970538  0.394874  1
  Zr  Zr49  1  0.509293  0.010179  0.372556  1
  Zr  Zr50  1  0.842315  0.677115  0.372703  1
  Zr  Zr51  1  0.176226  0.343204  0.372700  1
  Zr  Zr52  1  0.548425  0.382633  0.350282  1
  Zr  Zr53  1  0.469653  0.637171  0.394874  1
  Zr  Zr54  1  0.921724  0.422662  0.328379  1
  Zr  Zr55  1  0.695392  0.029574  0.361090  1
  Zr  Zr56  1  0.028898  0.696571  0.361428  1
  Zr  Zr57  1  0.068082  0.069057  0.339408  1
  Zr  Zr58  1  0.322794  0.990246  0.384006  1
  Zr  Zr59  1  0.655953  0.657076  0.383999  1
  Zr  Zr60  1  0.989561  0.323769  0.383878  1
  Zr  Zr61  1  0.361913  0.362957  0.361082  1
  Zr  Zr62  1  0.401397  0.735666  0.339428  1
  Zr  Zr63  1  0.735021  0.402464  0.339392  1
  Zr  Zr64  1  0.901534  0.235951  0.339392  1
  Zr  Zr65  1  0.234737  0.902327  0.339428  1
  Zr  Zr66  1  0.156186  0.156843  0.383999  1
  Zr  Zr67  1  0.528679  0.196287  0.361090  1
  Zr  Zr68  1  0.862062  0.862808  0.361082  1
  Zr  Zr69  1  0.195672  0.529794  0.361427  1
  Zr  Zr70  1  0.568128  0.569013  0.339408  1
  Zr  Zr71  1  0.489355  0.823684  0.384006  1
  Zr  Zr72  1  0.822881  0.490450  0.383878  1
  Zr  Zr73  1  0.596984  0.097843  0.416849  1
  Zr  Zr74  1  0.930273  0.764594  0.417004  1
  Zr  Zr75  1  0.851464  0.018884  0.461391  1
  Zr  Zr76  1  0.224236  0.058368  0.439475  1
  Zr  Zr77  1  0.557521  0.725083  0.439476  1
  Zr  Zr78  1  0.890952  0.391798  0.439412  1
  Zr  Zr79  1  0.263732  0.431134  0.417003  1
  Zr  Zr80  1  0.184849  0.685682  0.461533  1
  Zr  Zr81  1  0.518052  0.352297  0.461391  1
  Zr  Zr82  1  0.763644  0.931162  0.416860  1
  Zr  Zr83  1  0.097092  0.597953  0.417139  1
  Zr  Zr84  1  0.018156  0.852265  0.461462  1
  Zr  Zr85  1  0.390896  0.891743  0.439483  1
  Zr  Zr86  1  0.724229  0.558410  0.439438  1
  Zr  Zr87  1  0.057564  0.225075  0.439438  1
  Zr  Zr88  1  0.430302  0.264503  0.416860  1
  Zr  Zr89  1  0.351432  0.518989  0.461462  1
  Zr  Zr90  1  0.803050  0.303934  0.394872  1
  Zr  Zr91  1  0.577285  0.911559  0.428252  1
  Zr  Zr92  1  0.910585  0.578292  0.428378  1
  Zr  Zr93  1  0.949943  0.950724  0.405778  1
  Zr  Zr94  1  0.204522  0.872005  0.450420  1
  Zr  Zr95  1  0.537797  0.538653  0.450384  1
  Zr  Zr96  1  0.871162  0.205336  0.450387  1
  Zr  Zr97  1  0.244093  0.244720  0.428284  1
  Zr  Zr98  1  0.283327  0.617586  0.405858  1
  Zr  Zr99  1  0.616586  0.284149  0.405795  1
  Zr  Zr100  1  0.783276  0.117459  0.405795  1
  Zr  Zr101  1  0.116714  0.784202  0.405858  1
  Zr  Zr102  1  0.037811  0.038637  0.450383  1
  Zr  Zr103  1  0.410708  0.078136  0.428252  1
  Zr  Zr104  1  0.743868  0.744945  0.428285  1
  Zr  Zr105  1  0.077441  0.411435  0.428377  1
  Zr  Zr106  1  0.449852  0.450816  0.405779  1
  Zr  Zr107  1  0.371164  0.705363  0.450420  1
  Zr  Zr108  1  0.704495  0.372003  0.450387  1
  Zr  Zr109  1  0.478801  0.979614  0.483890  1
  Zr  Zr110  1  0.812053  0.646321  0.483921  1
  Zr  Zr111  1  0.733210  0.900737  0.528307  1
  Zr  Zr112  1  0.106031  0.940070  0.505947  1
  Zr  Zr113  1  0.439271  0.606831  0.505948  1
  Zr  Zr114  1  0.772654  0.273454  0.505902  1
  Zr  Zr115  1  0.145509  0.312865  0.483920  1
  Zr  Zr116  1  0.066632  0.567414  0.528449  1
  Zr  Zr117  1  0.399955  0.233991  0.528306  1
  Zr  Zr118  1  0.645393  0.812979  0.483893  1
  Zr  Zr119  1  0.978810  0.479621  0.483950  1
  Zr  Zr120  1  0.899890  0.734076  0.528381  1
  Zr  Zr121  1  0.272686  0.773485  0.505987  1
  Zr  Zr122  1  0.605932  0.440144  0.505908  1
  Zr  Zr123  1  0.939344  0.106731  0.505907  1
  Zr  Zr124  1  0.312166  0.146206  0.483892  1
  Zr  Zr125  1  0.233294  0.400673  0.528381  1
  Zr  Zr126  1  0.684773  0.185605  0.461387  1
  Zr  Zr127  1  0.459059  0.793219  0.494988  1
  Zr  Zr128  1  0.792392  0.459883  0.494954  1
  Zr  Zr129  1  0.831748  0.832641  0.472644  1
  Zr  Zr130  1  0.086310  0.753722  0.517164  1
  Zr  Zr131  1  0.419540  0.420402  0.517055  1
  Zr  Zr132  1  0.752934  0.087031  0.517003  1
  Zr  Zr133  1  0.125725  0.126488  0.494969  1
  Zr  Zr134  1  0.165190  0.499292  0.472759  1
  Zr  Zr135  1  0.498472  0.165939  0.472586  1
  Zr  Zr136  1  0.665118  0.999294  0.472586  1
  Zr  Zr137  1  0.998470  0.666012  0.472760  1
  Zr  Zr138  1  0.919609  0.920332  0.517055  1
  Zr  Zr139  1  0.292413  0.959864  0.494987  1
  Zr  Zr140  1  0.625683  0.626531  0.494969  1
  Zr  Zr141  1  0.959077  0.293198  0.494954  1
  Zr  Zr142  1  0.331819  0.332570  0.472643  1
  Zr  Zr143  1  0.252930  0.587102  0.517164  1
  Zr  Zr144  1  0.586239  0.253726  0.517003  1
  Zr  Zr145  1  0.360594  0.861357  0.550505  1
  Zr  Zr146  1  0.693821  0.528026  0.550486  1
  Zr  Zr147  1  0.615052  0.782574  0.595099  1
  Zr  Zr148  1  0.987732  0.821734  0.572770  1
  Zr  Zr149  1  0.320980  0.488487  0.572771  1
  Zr  Zr150  1  0.654387  0.155141  0.572640  1
  Zr  Zr151  1  0.027262  0.194585  0.550486  1
  Zr  Zr152  1  0.948463  0.449193  0.595077  1
  Zr  Zr153  1  0.281844  0.115781  0.595098  1
  Zr  Zr154  1  0.527172  0.694684  0.550503  1
  Zr  Zr155  1  0.860563  0.361327  0.550471  1
  Zr  Zr156  1  0.781684  0.615914  0.595093  1
  Zr  Zr157  1  0.154420  0.655174  0.572890  1
  Zr  Zr158  1  0.487704  0.321778  0.572651  1
  Zr  Zr159  1  0.821024  0.988458  0.572651  1
  Zr  Zr160  1  0.193920  0.027936  0.550502  1
  Zr  Zr161  1  0.115184  0.282415  0.595093  1
  Zr  Zr162  1  0.566606  0.067388  0.528295  1
  Zr  Zr163  1  0.340736  0.674980  0.561538  1
  Zr  Zr164  1  0.674111  0.341600  0.561400  1
  Zr  Zr165  1  0.713531  0.714412  0.539502  1
  Zr  Zr166  1  0.968067  0.635573  0.584118  1
  Zr  Zr167  1  0.301458  0.302022  0.584036  1
  Zr  Zr168  1  0.634722  0.968863  0.584032  1
  Zr  Zr169  1  0.007531  0.008136  0.561436  1
  Zr  Zr170  1  0.046982  0.381017  0.539524  1
  Zr  Zr171  1  0.380309  0.047703  0.539509  1
  Zr  Zr172  1  0.546931  0.881081  0.539509  1
  Zr  Zr173  1  0.880245  0.547754  0.539524  1
  Zr  Zr174  1  0.801280  0.802201  0.584036  1
  Zr  Zr175  1  0.174222  0.841494  0.561537  1
  Zr  Zr176  1  0.507376  0.508290  0.561437  1
  Zr  Zr177  1  0.840841  0.174871  0.561400  1
  Zr  Zr178  1  0.213640  0.214303  0.539501  1
  Zr  Zr179  1  0.134831  0.468811  0.584118  1
  Zr  Zr180  1  0.468120  0.135465  0.584031  1
  Zr  Zr181  1  0.242192  0.742907  0.617201  1
  Zr  Zr182  1  0.575512  0.409706  0.616875  1
  Zr  Zr183  1  0.496439  0.664228  0.661503  1
  Zr  Zr184  1  0.869602  0.703880  0.639779  1
  Zr  Zr185  1  0.203174  0.370308  0.639779  1
  Zr  Zr186  1  0.536380  0.037086  0.639792  1
  Zr  Zr187  1  0.908989  0.076229  0.616875  1
  Zr  Zr188  1  0.830365  0.331037  0.661371  1
  Zr  Zr189  1  0.163555  0.997112  0.661502  1
  Zr  Zr190  1  0.408715  0.576394  0.616952  1
  Zr  Zr191  1  0.742292  0.243009  0.616847  1
  Zr  Zr192  1  0.663590  0.497703  0.661401  1
  Zr  Zr193  1  0.036381  0.537088  0.639757  1
  Zr  Zr194  1  0.369794  0.203619  0.639799  1
  Zr  Zr195  1  0.702913  0.870501  0.639799  1
  Zr  Zr196  1  0.075676  0.909433  0.616949  1
  Zr  Zr197  1  0.997031  0.164264  0.661400  1
  Zr  Zr198  1  0.448474  0.949204  0.595114  1
  Zr  Zr199  1  0.222477  0.556629  0.628620  1
  Zr  Zr200  1  0.555797  0.223130  0.628341  1
  Zr  Zr201  1  0.595180  0.596193  0.606028  1
  Zr  Zr202  1  0.850004  0.517470  0.650560  1
  Zr  Zr203  1  0.183413  0.183829  0.650598  1
  Zr  Zr204  1  0.516556  0.850668  0.650626  1
  Zr  Zr205  1  0.888951  0.889815  0.628341  1
  Zr  Zr206  1  0.928785  0.262730  0.605967  1
  Zr  Zr207  1  0.262097  0.929380  0.606015  1
  Zr  Zr208  1  0.428661  0.762817  0.606015  1
  Zr  Zr209  1  0.762010  0.429505  0.605968  1
  Zr  Zr210  1  0.683140  0.684103  0.650598  1
  Zr  Zr211  1  0.055907  0.723196  0.628618  1
  Zr  Zr212  1  0.389096  0.389669  0.628341  1
  Zr  Zr213  1  0.722411  0.056516  0.628342  1
  Zr  Zr214  1  0.095472  0.095900  0.606028  1
  Zr  Zr215  1  0.016782  0.350693  0.650560  1
  Zr  Zr216  1  0.349979  0.017244  0.650626  1
  Zr  Zr217  1  0.124261  0.624954  0.684997  1
  Zr  Zr218  1  0.457194  0.291181  0.684704  1
  Zr  Zr219  1  0.382626  0.546908  0.726220  1
  Zr  Zr220  1  0.752254  0.586289  0.706245  1
  Zr  Zr221  1  0.085633  0.252909  0.706245  1
  Zr  Zr222  1  0.418334  0.918990  0.706339  1
  Zr  Zr223  1  0.790491  0.957884  0.684705  1
  Zr  Zr224  1  0.714008  0.214601  0.726807  1
  Zr  Zr225  1  0.046315  0.883219  0.726219  1
  Zr  Zr226  1  0.290536  0.457881  0.684734  1
  Zr  Zr227  1  0.623798  0.124490  0.684703  1
  Zr  Zr228  1  0.548071  0.380555  0.726793  1
  Zr  Zr229  1  0.919017  0.419672  0.706221  1
  Zr  Zr230  1  0.252220  0.086119  0.706270  1
  Zr  Zr231  1  0.585466  0.752876  0.706270  1
  Zr  Zr232  1  0.957192  0.791226  0.684734  1
  Zr  Zr233  1  0.879963  0.048666  0.726793  1
  Zr  Zr234  1  0.330096  0.830767  0.661451  1
  Zr  Zr235  1  0.104847  0.438942  0.695562  1
  Zr  Zr236  1  0.438060  0.105212  0.695693  1
  Zr  Zr237  1  0.476906  0.477628  0.672156  1
  Zr  Zr238  1  0.733380  0.400549  0.716973  1
  Zr  Zr239  1  0.066642  0.067132  0.717018  1
  Zr  Zr240  1  0.398605  0.733276  0.716714  1
  Zr  Zr241  1  0.771334  0.772189  0.695651  1
  Zr  Zr242  1  0.810249  0.144394  0.672177  1
  Zr  Zr243  1  0.144136  0.809850  0.672971  1
  Zr  Zr244  1  0.309177  0.644810  0.672978  1
  Zr  Zr245  1  0.643730  0.310913  0.672177  1
  Zr  Zr246  1  0.566503  0.567272  0.717019  1
  Zr  Zr247  1  0.938265  0.605521  0.695562  1
  Zr  Zr248  1  0.271513  0.272008  0.695651  1
  Zr  Zr249  1  0.604537  0.938737  0.695693  1
  Zr  Zr250  1  0.976961  0.977574  0.672155  1
  Zr  Zr251  1  0.899919  0.234011  0.716972  1
  Zr  Zr252  1  0.232645  0.899225  0.716712  1
