# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.22122522
_cell_length_b   21.19981286
_cell_length_c   47.06705401
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   79.89738821
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr252
_cell_volume   12987.7626457
_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  0.160282  0.840586  0.264487  1
  Zr  Zr2  1  0.685919  0.617792  0.334079  1
  Zr  Zr3  1  0.776095  0.824629  0.277592  1
  Zr  Zr4  1  0.170880  0.328594  0.280279  1
  Zr  Zr5  1  0.121655  0.476550  0.298061  1
  Zr  Zr6  1  0.073688  0.626936  0.317213  1
  Zr  Zr7  1  0.502430  0.501413  0.282674  1
  Zr  Zr8  1  0.458645  0.644845  0.302339  1
  Zr  Zr9  1  0.409681  0.792362  0.322279  1
  Zr  Zr10  1  0.833051  0.164352  0.274615  1
  Zr  Zr11  1  0.780933  0.313592  0.294105  1
  Zr  Zr12  1  0.736571  0.467436  0.311732  1
  Zr  Zr13  1  0.110860  0.988815  0.281714  1
  Zr  Zr14  1  0.060872  0.140128  0.300290  1
  Zr  Zr15  1  0.362521  0.941838  0.344685  1
  Zr  Zr16  1  0.446663  0.153395  0.288670  1
  Zr  Zr17  1  0.401205  0.303607  0.307100  1
  Zr  Zr18  1  0.727006  0.974409  0.295421  1
  Zr  Zr19  1  0.005226  0.747906  0.276579  1
  Zr  Zr20  1  0.669145  0.585528  0.273403  1
  Zr  Zr21  1  0.618264  0.734315  0.290220  1
  Zr  Zr22  1  -0.014561  0.259413  0.263710  1
  Zr  Zr23  1  0.940221  0.406245  0.280752  1
  Zr  Zr24  1  0.893178  0.558435  0.298235  1
  Zr  Zr25  1  0.330013  0.420019  0.268374  1
  Zr  Zr26  1  0.276163  0.570814  0.284718  1
  Zr  Zr27  1  0.228020  0.722794  0.302529  1
  Zr  Zr28  1  0.648506  0.093496  0.260359  1
  Zr  Zr29  1  0.606619  0.238914  0.277818  1
  Zr  Zr30  1  0.569113  0.391530  0.323539  1
  Zr  Zr31  1  0.956421  0.894239  0.294635  1
  Zr  Zr32  1  0.907538  0.043631  0.314407  1
  Zr  Zr33  1  0.337989  0.911508  0.282516  1
  Zr  Zr34  1  0.291839  0.058560  0.300649  1
  Zr  Zr35  1  0.241028  0.208714  0.320151  1
  Zr  Zr36  1  0.567367  0.883593  0.308298  1
  Zr  Zr37  1  0.024682  0.777209  0.339008  1
  Zr  Zr38  1  0.545588  0.567277  0.411568  1
  Zr  Zr39  1  0.635728  0.767917  0.353236  1
  Zr  Zr40  1  0.008021  0.291699  0.324087  1
  Zr  Zr41  1  0.960323  0.441594  0.342769  1
  Zr  Zr42  1  0.911956  0.592707  0.362360  1
  Zr  Zr43  1  0.342707  0.457457  0.328605  1
  Zr  Zr44  1  0.295167  0.607986  0.347195  1
  Zr  Zr45  1  0.247970  0.756770  0.367767  1
  Zr  Zr46  1  0.676881  0.122001  0.319603  1
  Zr  Zr47  1  0.632831  0.260462  0.340889  1
  Zr  Zr48  1  0.590687  0.426199  0.389890  1
  Zr  Zr49  1  0.974915  0.928494  0.359446  1
  Zr  Zr50  1  0.928114  0.077903  0.380364  1
  Zr  Zr51  1  0.198965  0.906761  0.389377  1
  Zr  Zr52  1  0.313017  0.092110  0.364707  1
  Zr  Zr53  1  0.263192  0.244311  0.385854  1
  Zr  Zr54  1  0.587186  0.917662  0.373622  1
  Zr  Zr55  1  0.842000  0.707924  0.317252  1
  Zr  Zr56  1  0.525470  0.532466  0.346456  1
  Zr  Zr57  1  0.477426  0.679212  0.367377  1
  Zr  Zr58  1  0.860855  0.194245  0.337321  1
  Zr  Zr59  1  0.797332  0.349155  0.357579  1
  Zr  Zr60  1  0.757602  0.501505  0.377305  1
  Zr  Zr61  1  0.195402  0.359799  0.342842  1
  Zr  Zr62  1  0.140727  0.511906  0.362843  1
  Zr  Zr63  1  0.093184  0.662186  0.383039  1
  Zr  Zr64  1  0.516943  1.032379  0.328234  1
  Zr  Zr65  1  0.464473  0.183893  0.351473  1
  Zr  Zr66  1  0.425177  0.337345  0.371623  1
  Zr  Zr67  1  0.792758  0.858658  0.338923  1
  Zr  Zr68  1  0.744703  1.006176  0.359677  1
  Zr  Zr69  1  0.177802  0.873469  0.325270  1
  Zr  Zr70  1  0.130100  1.023801  0.344387  1
  Zr  Zr71  1  0.083786  0.173055  0.365622  1
  Zr  Zr72  1  0.430156  0.826873  0.388340  1
  Zr  Zr73  1  0.861525  0.742218  0.383081  1
  Zr  Zr74  1  0.384426  0.523133  0.457390  1
  Zr  Zr75  1  0.498020  0.712667  0.432778  1
  Zr  Zr76  1  0.880180  0.228742  0.401789  1
  Zr  Zr77  1  0.818965  0.381825  0.422535  1
  Zr  Zr78  1  0.777800  0.534836  0.442348  1
  Zr  Zr79  1  0.215674  0.394090  0.407330  1
  Zr  Zr80  1  0.161370  0.544987  0.427950  1
  Zr  Zr81  1  0.113239  0.695432  0.448409  1
  Zr  Zr82  1  0.537484  0.066703  0.394808  1
  Zr  Zr83  1  0.486174  0.217061  0.416616  1
  Zr  Zr84  1  0.445207  0.370351  0.436757  1
  Zr  Zr85  1  0.813348  0.891260  0.404284  1
  Zr  Zr86  1  0.765960  0.038570  0.425594  1
  Zr  Zr87  1  0.064789  0.845194  0.469345  1
  Zr  Zr88  1  0.151194  0.056216  0.409917  1
  Zr  Zr89  1  0.103199  0.206759  0.430910  1
  Zr  Zr90  1  0.450269  0.860425  0.453774  1
  Zr  Zr91  1  0.706099  0.651830  0.398259  1
  Zr  Zr92  1  0.363954  0.490487  0.392613  1
  Zr  Zr93  1  0.315576  0.640349  0.412703  1
  Zr  Zr94  1  0.698477  0.151327  0.383430  1
  Zr  Zr95  1  0.653156  0.292874  0.404692  1
  Zr  Zr96  1  0.611269  0.459425  0.455129  1
  Zr  Zr97  1  0.028244  0.325043  0.387568  1
  Zr  Zr98  1  -0.019218  0.474260  0.407695  1
  Zr  Zr99  1  0.931849  0.625663  0.427875  1
  Zr  Zr100  1  0.381939  0.976200  0.409605  1
  Zr  Zr101  1  0.332665  0.126019  0.430329  1
  Zr  Zr102  1  0.283597  0.277686  0.451192  1
  Zr  Zr103  1  0.656380  0.801365  0.418574  1
  Zr  Zr104  1  0.607480  0.950635  0.439426  1
  Zr  Zr105  1  0.044351  0.812035  0.403906  1
  Zr  Zr106  1  -0.003753  0.961603  0.424843  1
  Zr  Zr107  1  0.948612  0.111374  0.445732  1
  Zr  Zr108  1  0.267502  0.790096  0.433374  1
  Zr  Zr109  1  0.726302  0.684739  0.463238  1
  Zr  Zr110  1  0.256107  0.459964  0.537535  1
  Zr  Zr111  1  0.335905  0.673292  0.477923  1
  Zr  Zr112  1  0.718955  0.184446  0.447657  1
  Zr  Zr113  1  0.673369  0.325629  0.469177  1
  Zr  Zr114  1  0.631522  0.492223  0.520004  1
  Zr  Zr115  1  0.048971  0.357924  0.452135  1
  Zr  Zr116  1  0.001105  0.507039  0.472735  1
  Zr  Zr117  1  0.952108  0.658550  0.493191  1
  Zr  Zr118  1  0.402052  1.009507  0.474955  1
  Zr  Zr119  1  0.352885  0.159129  0.495842  1
  Zr  Zr120  1  0.303895  0.310598  0.516417  1
  Zr  Zr121  1  0.676869  0.834267  0.483997  1
  Zr  Zr122  1  0.627920  0.983727  0.504967  1
  Zr  Zr123  1  0.902875  0.808464  0.514199  1
  Zr  Zr124  1  0.016789  0.994758  0.490345  1
  Zr  Zr125  1  0.968973  0.144396  0.511149  1
  Zr  Zr126  1  0.287786  0.823246  0.498781  1
  Zr  Zr127  1  0.565856  0.600346  0.476734  1
  Zr  Zr128  1  0.235917  0.427026  0.472396  1
  Zr  Zr129  1  0.181647  0.577840  0.493119  1
  Zr  Zr130  1  0.558134  0.100056  0.460501  1
  Zr  Zr131  1  0.506816  0.249988  0.481738  1
  Zr  Zr132  1  0.465506  0.403127  0.501772  1
  Zr  Zr133  1  0.900401  0.261727  0.466817  1
  Zr  Zr134  1  0.839504  0.414572  0.487533  1
  Zr  Zr135  1  0.798200  0.567655  0.507403  1
  Zr  Zr136  1  0.219498  0.939753  0.454523  1
  Zr  Zr137  1  0.171299  0.089454  0.475306  1
  Zr  Zr138  1  0.123347  0.239866  0.496149  1
  Zr  Zr139  1  0.518280  0.745859  0.498001  1
  Zr  Zr140  1  0.470545  0.893636  0.519055  1
  Zr  Zr141  1  0.882319  0.775384  0.448661  1
  Zr  Zr142  1  0.834053  0.924226  0.469813  1
  Zr  Zr143  1  0.786441  0.071923  0.490959  1
  Zr  Zr144  1  0.133529  0.728401  0.513662  1
  Zr  Zr145  1  0.586094  0.633551  0.541671  1
  Zr  Zr146  1  0.089739  0.423965  0.582429  1
  Zr  Zr147  1  0.201727  0.610814  0.558253  1
  Zr  Zr148  1  0.578582  0.133104  0.526028  1
  Zr  Zr149  1  0.527214  0.282850  0.546895  1
  Zr  Zr150  1  0.485608  0.435909  0.566759  1
  Zr  Zr151  1  0.920743  0.294635  0.531938  1
  Zr  Zr152  1  0.860141  0.447378  0.552539  1
  Zr  Zr153  1  0.818945  0.600452  0.572367  1
  Zr  Zr154  1  0.239815  0.972916  0.519920  1
  Zr  Zr155  1  0.191661  0.122379  0.540790  1
  Zr  Zr156  1  0.143572  0.272776  0.561429  1
  Zr  Zr157  1  0.538706  0.779180  0.563115  1
  Zr  Zr158  1  0.491450  0.926084  0.584214  1
  Zr  Zr159  1  0.767338  0.751045  0.593601  1
  Zr  Zr160  1  0.854521  0.957491  0.535321  1
  Zr  Zr161  1  0.806780  0.104965  0.556374  1
  Zr  Zr162  1  0.153924  0.761415  0.578703  1
  Zr  Zr163  1  0.404576  0.555883  0.522306  1
  Zr  Zr164  1  0.069351  0.390768  0.517145  1
  Zr  Zr165  1  0.021458  0.539875  0.537937  1
  Zr  Zr166  1  0.422326  0.042458  0.540458  1
  Zr  Zr167  1  0.373141  0.192073  0.561251  1
  Zr  Zr168  1  0.324221  0.343368  0.581305  1
  Zr  Zr169  1  0.739138  0.217377  0.512427  1
  Zr  Zr170  1  0.693601  0.358448  0.534022  1
  Zr  Zr171  1  0.651847  0.525205  0.584272  1
  Zr  Zr172  1  0.085166  0.878417  0.534817  1
  Zr  Zr173  1  0.037338  1.027735  0.555940  1
  Zr  Zr174  1  -0.010440  0.177180  0.576449  1
  Zr  Zr175  1  0.356209  0.706305  0.543095  1
  Zr  Zr176  1  0.307888  0.856564  0.564163  1
  Zr  Zr177  1  0.746789  0.717645  0.528378  1
  Zr  Zr178  1  0.697577  0.867336  0.549358  1
  Zr  Zr179  1  0.648320  1.016683  0.570400  1
  Zr  Zr180  1  0.972448  0.691560  0.558495  1
  Zr  Zr181  1  0.424610  0.588740  0.586957  1
  Zr  Zr182  1  0.961062  0.361646  0.662987  1
  Zr  Zr183  1  0.041699  0.572966  0.603247  1
  Zr  Zr184  1  0.442234  0.075529  0.606064  1
  Zr  Zr185  1  0.393644  0.224640  0.626682  1
  Zr  Zr186  1  0.344925  0.376650  0.645120  1
  Zr  Zr187  1  0.759434  0.250401  0.577270  1
  Zr  Zr188  1  0.713973  0.392057  0.599047  1
  Zr  Zr189  1  0.671661  0.557389  0.647523  1
  Zr  Zr190  1  0.105135  0.911481  0.600675  1
  Zr  Zr191  1  0.058083  0.059915  0.621850  1
  Zr  Zr192  1  0.009916  0.210336  0.641132  1
  Zr  Zr193  1  0.376789  0.739860  0.608025  1
  Zr  Zr194  1  0.327765  0.890106  0.629472  1
  Zr  Zr195  1  0.629224  0.696507  0.673029  1
  Zr  Zr196  1  0.719602  0.900137  0.614814  1
  Zr  Zr197  1  0.668823  0.050659  0.635270  1
  Zr  Zr198  1  -0.007811  0.726052  0.623567  1
  Zr  Zr199  1  0.275799  0.493250  0.602852  1
  Zr  Zr200  1  0.941021  0.327959  0.597093  1
  Zr  Zr201  1  0.881259  0.479793  0.617918  1
  Zr  Zr202  1  0.260194  1.005911  0.585590  1
  Zr  Zr203  1  0.212260  0.155415  0.606268  1
  Zr  Zr204  1  0.162576  0.307240  0.626416  1
  Zr  Zr205  1  0.598708  0.166359  0.591539  1
  Zr  Zr206  1  0.548318  0.315775  0.612015  1
  Zr  Zr207  1  0.506466  0.469197  0.631440  1
  Zr  Zr208  1  0.923674  0.841930  0.579751  1
  Zr  Zr209  1  0.875215  0.990678  0.601017  1
  Zr  Zr210  1  0.826773  0.138895  0.621560  1
  Zr  Zr211  1  0.221410  0.643603  0.623488  1
  Zr  Zr212  1  0.175111  0.793942  0.643362  1
  Zr  Zr213  1  0.606784  0.667257  0.606451  1
  Zr  Zr214  1  0.560668  0.810631  0.628802  1
  Zr  Zr215  1  0.511770  0.958442  0.648186  1
  Zr  Zr216  1  0.839272  0.634380  0.636939  1
  Zr  Zr217  1  0.296043  0.526985  0.667451  1
  Zr  Zr218  1  0.796800  0.308896  0.703596  1
  Zr  Zr219  1  0.899739  0.515848  0.680597  1
  Zr  Zr220  1  0.280624  0.040377  0.651612  1
  Zr  Zr221  1  0.230876  0.190351  0.671131  1
  Zr  Zr222  1  0.185589  0.338632  0.689359  1
  Zr  Zr223  1  0.619602  0.200495  0.657435  1
  Zr  Zr224  1  0.568140  0.349829  0.676675  1
  Zr  Zr225  1  0.521640  0.503652  0.694007  1
  Zr  Zr226  1  0.945226  0.876566  0.646061  1
  Zr  Zr227  1  0.895282  1.024510  0.666076  1
  Zr  Zr228  1  0.849251  0.169082  0.685397  1
  Zr  Zr229  1  0.245066  0.676673  0.687164  1
  Zr  Zr230  1  0.199283  0.824156  0.704501  1
  Zr  Zr231  1  0.468875  0.650207  0.712051  1
  Zr  Zr232  1  0.578593  0.843341  0.692031  1
  Zr  Zr233  1  0.533264  0.990590  0.708592  1
  Zr  Zr234  1  0.855174  0.665008  0.698889  1
  Zr  Zr235  1  0.110105  0.458812  0.648194  1
  Zr  Zr236  1  0.779711  0.284917  0.641680  1
  Zr  Zr237  1  0.735205  0.425907  0.665524  1
  Zr  Zr238  1  0.126540  0.943943  0.666457  1
  Zr  Zr239  1  0.078832  0.094982  0.684613  1
  Zr  Zr240  1  0.026390  0.245086  0.702402  1
  Zr  Zr241  1  0.461058  0.108959  0.671050  1
  Zr  Zr242  1  0.411189  0.260229  0.688964  1
  Zr  Zr243  1  0.365591  0.409488  0.705415  1
  Zr  Zr244  1  0.788370  0.784843  0.659448  1
  Zr  Zr245  1  0.736648  0.933452  0.678646  1
  Zr  Zr246  1  0.685317  0.081594  0.697019  1
  Zr  Zr247  1  0.062208  0.607717  0.667813  1
  Zr  Zr248  1  0.016007  0.755485  0.686763  1
  Zr  Zr249  1  0.444695  0.622853  0.650679  1
  Zr  Zr250  1  0.398682  0.772524  0.673453  1
  Zr  Zr251  1  0.350767  0.921131  0.692577  1
  Zr  Zr252  1  0.696590  0.576312  0.709567  1
