# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.82225447
_cell_length_b   31.62053241
_cell_length_c   47.51812742
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   80.69548756
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr396
_cell_volume   20495.3547016
_cell_formula_units_Z   396
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  0.612722  0.909968  0.284150  1
  Zr  Zr2  1  0.279389  0.743301  0.284150  1
  Zr  Zr3  1  0.219690  0.907788  0.294639  1
  Zr  Zr4  1  0.612722  0.409968  0.284150  1
  Zr  Zr5  1  0.553023  0.574455  0.294639  1
  Zr  Zr6  1  0.496506  0.738426  0.305713  1
  Zr  Zr7  1  0.946055  0.576635  0.284150  1
  Zr  Zr8  1  0.886356  0.741121  0.294639  1
  Zr  Zr9  1  0.829840  0.905093  0.305713  1
  Zr  Zr10  1  0.279389  0.243301  0.284150  1
  Zr  Zr11  1  0.219690  0.407788  0.294639  1
  Zr  Zr12  1  0.163173  0.571760  0.305713  1
  Zr  Zr13  1  0.553023  0.074455  0.294639  1
  Zr  Zr14  1  0.496506  0.238426  0.305713  1
  Zr  Zr15  1  0.946055  0.076635  0.284150  1
  Zr  Zr16  1  0.886356  0.241121  0.294639  1
  Zr  Zr17  1  0.829840  0.405093  0.305713  1
  Zr  Zr18  1  0.163173  0.071760  0.305713  1
  Zr  Zr19  1  0.333546  0.819985  0.316476  1
  Zr  Zr20  1  1.000213  0.653318  0.316476  1
  Zr  Zr21  1  0.119956  0.824851  0.292345  1
  Zr  Zr22  1  0.333546  0.319985  0.316476  1
  Zr  Zr23  1  0.453290  0.491518  0.292345  1
  Zr  Zr24  1  0.391103  0.655624  0.303911  1
  Zr  Zr25  1  0.666880  0.486652  0.316476  1
  Zr  Zr26  1  0.786623  0.658185  0.292345  1
  Zr  Zr27  1  0.724436  0.822291  0.303911  1
  Zr  Zr28  1  1.000213  0.153318  0.316476  1
  Zr  Zr29  1  0.119956  0.324851  0.292345  1
  Zr  Zr30  1  0.057769  0.488957  0.303911  1
  Zr  Zr31  1  0.453290  0.991518  0.292345  1
  Zr  Zr32  1  0.391103  0.155624  0.303911  1
  Zr  Zr33  1  0.666880  0.986652  0.316476  1
  Zr  Zr34  1  0.786623  0.158185  0.292345  1
  Zr  Zr35  1  0.724436  0.322291  0.303911  1
  Zr  Zr36  1  0.057769  0.988957  0.303911  1
  Zr  Zr37  1  0.433450  0.902478  0.319037  1
  Zr  Zr38  1  0.100117  0.735812  0.319037  1
  Zr  Zr39  1  0.040688  0.900492  0.332445  1
  Zr  Zr40  1  0.433450  0.402478  0.319037  1
  Zr  Zr41  1  0.374021  0.567159  0.332445  1
  Zr  Zr42  1  0.315942  0.731352  0.346752  1
  Zr  Zr43  1  0.766783  0.569145  0.319037  1
  Zr  Zr44  1  0.707354  0.733825  0.332445  1
  Zr  Zr45  1  0.649275  0.898018  0.346752  1
  Zr  Zr46  1  0.100117  0.235812  0.319037  1
  Zr  Zr47  1  0.040688  0.400492  0.332445  1
  Zr  Zr48  1  0.982609  0.564685  0.346752  1
  Zr  Zr49  1  0.374021  0.067159  0.332445  1
  Zr  Zr50  1  0.315942  0.231352  0.346752  1
  Zr  Zr51  1  0.766783  0.069145  0.319037  1
  Zr  Zr52  1  0.707354  0.233825  0.332445  1
  Zr  Zr53  1  0.649275  0.398018  0.346752  1
  Zr  Zr54  1  0.982609  0.064685  0.346752  1
  Zr  Zr55  1  0.151409  0.812301  0.356792  1
  Zr  Zr56  1  0.818075  0.645635  0.356792  1
  Zr  Zr57  1  0.936661  0.817609  0.329977  1
  Zr  Zr58  1  0.151409  0.312301  0.356792  1
  Zr  Zr59  1  0.269995  0.484276  0.329977  1
  Zr  Zr60  1  0.210882  0.648821  0.342802  1
  Zr  Zr61  1  0.484742  0.478968  0.356792  1
  Zr  Zr62  1  0.603328  0.650943  0.329977  1
  Zr  Zr63  1  0.544216  0.815488  0.342802  1
  Zr  Zr64  1  0.818075  0.145635  0.356792  1
  Zr  Zr65  1  0.936661  0.317609  0.329977  1
  Zr  Zr66  1  0.877549  0.482154  0.342802  1
  Zr  Zr67  1  0.269995  0.984276  0.329977  1
  Zr  Zr68  1  0.210882  0.148821  0.342802  1
  Zr  Zr69  1  0.484742  0.978968  0.356792  1
  Zr  Zr70  1  0.603328  0.150943  0.329977  1
  Zr  Zr71  1  0.544216  0.315488  0.342802  1
  Zr  Zr72  1  0.877549  0.982154  0.342802  1
  Zr  Zr73  1  0.253856  0.895255  0.359332  1
  Zr  Zr74  1  0.920523  0.728589  0.359332  1
  Zr  Zr75  1  0.861055  0.893204  0.372334  1
  Zr  Zr76  1  0.253856  0.395255  0.359332  1
  Zr  Zr77  1  0.194388  0.559870  0.372334  1
  Zr  Zr78  1  0.133812  0.723897  0.385850  1
  Zr  Zr79  1  0.587189  0.561922  0.359332  1
  Zr  Zr80  1  0.527722  0.726537  0.372334  1
  Zr  Zr81  1  0.467145  0.890564  0.385850  1
  Zr  Zr82  1  0.920523  0.228589  0.359332  1
  Zr  Zr83  1  0.861055  0.393204  0.372334  1
  Zr  Zr84  1  0.800479  0.557231  0.385850  1
  Zr  Zr85  1  0.194388  0.059870  0.372334  1
  Zr  Zr86  1  0.133812  0.223897  0.385850  1
  Zr  Zr87  1  0.587189  0.061922  0.359332  1
  Zr  Zr88  1  0.527722  0.226537  0.372334  1
  Zr  Zr89  1  0.467145  0.390564  0.385850  1
  Zr  Zr90  1  0.800479  0.057231  0.385850  1
  Zr  Zr91  1  0.969734  0.805192  0.397004  1
  Zr  Zr92  1  0.636401  0.638526  0.397004  1
  Zr  Zr93  1  0.757144  0.809958  0.370191  1
  Zr  Zr94  1  0.969734  0.305192  0.397004  1
  Zr  Zr95  1  0.090477  0.476625  0.370191  1
  Zr  Zr96  1  0.030716  0.641140  0.383672  1
  Zr  Zr97  1  0.303068  0.471859  0.397004  1
  Zr  Zr98  1  0.423811  0.643291  0.370191  1
  Zr  Zr99  1  0.364049  0.807806  0.383672  1
  Zr  Zr100  1  0.636401  0.138526  0.397004  1
  Zr  Zr101  1  0.757144  0.309958  0.370191  1
  Zr  Zr102  1  0.697382  0.474473  0.383672  1
  Zr  Zr103  1  0.090477  0.976625  0.370191  1
  Zr  Zr104  1  0.030716  0.141140  0.383672  1
  Zr  Zr105  1  0.303068  0.971859  0.397004  1
  Zr  Zr106  1  0.423811  0.143291  0.370191  1
  Zr  Zr107  1  0.364049  0.307806  0.383672  1
  Zr  Zr108  1  0.697382  0.974473  0.383672  1
  Zr  Zr109  1  0.073545  0.887982  0.399334  1
  Zr  Zr110  1  0.740212  0.721315  0.399334  1
  Zr  Zr111  1  0.680388  0.885605  0.413003  1
  Zr  Zr112  1  0.073545  0.387982  0.399334  1
  Zr  Zr113  1  0.013721  0.552272  0.413003  1
  Zr  Zr114  1  0.953077  0.716524  0.426310  1
  Zr  Zr115  1  0.406879  0.554648  0.399334  1
  Zr  Zr116  1  0.347054  0.718938  0.413003  1
  Zr  Zr117  1  0.286410  0.883190  0.426310  1
  Zr  Zr118  1  0.740212  0.221315  0.399334  1
  Zr  Zr119  1  0.680388  0.385605  0.413003  1
  Zr  Zr120  1  0.619743  0.549857  0.426310  1
  Zr  Zr121  1  0.013721  0.052272  0.413003  1
  Zr  Zr122  1  0.953077  0.216524  0.426310  1
  Zr  Zr123  1  0.406879  0.054648  0.399334  1
  Zr  Zr124  1  0.347054  0.218938  0.413003  1
  Zr  Zr125  1  0.286410  0.383190  0.426310  1
  Zr  Zr126  1  0.619743  0.049857  0.426310  1
  Zr  Zr127  1  0.788814  0.797692  0.437562  1
  Zr  Zr128  1  0.455481  0.631025  0.437562  1
  Zr  Zr129  1  0.576273  0.802753  0.410453  1
  Zr  Zr130  1  0.788814  0.297692  0.437562  1
  Zr  Zr131  1  0.909606  0.469419  0.410453  1
  Zr  Zr132  1  0.849263  0.633522  0.424051  1
  Zr  Zr133  1  0.122147  0.464359  0.437562  1
  Zr  Zr134  1  0.242939  0.636086  0.410453  1
  Zr  Zr135  1  0.182597  0.800188  0.424051  1
  Zr  Zr136  1  0.455481  0.131025  0.437562  1
  Zr  Zr137  1  0.576273  0.302753  0.410453  1
  Zr  Zr138  1  0.515930  0.466855  0.424051  1
  Zr  Zr139  1  0.909606  0.969419  0.410453  1
  Zr  Zr140  1  0.849263  0.133522  0.424051  1
  Zr  Zr141  1  0.122147  0.964359  0.437562  1
  Zr  Zr142  1  0.242939  0.136086  0.410453  1
  Zr  Zr143  1  0.182597  0.300188  0.424051  1
  Zr  Zr144  1  0.515930  0.966855  0.424051  1
  Zr  Zr145  1  0.892883  0.880718  0.439681  1
  Zr  Zr146  1  0.559549  0.714052  0.439681  1
  Zr  Zr147  1  0.499128  0.878212  0.453180  1
  Zr  Zr148  1  0.892883  0.380718  0.439681  1
  Zr  Zr149  1  0.832461  0.544879  0.453180  1
  Zr  Zr150  1  0.772123  0.709051  0.466673  1
  Zr  Zr151  1  0.226216  0.547385  0.439681  1
  Zr  Zr152  1  0.165794  0.711545  0.453180  1
  Zr  Zr153  1  0.105456  0.875718  0.466673  1
  Zr  Zr154  1  0.559549  0.214052  0.439681  1
  Zr  Zr155  1  0.499128  0.378212  0.453180  1
  Zr  Zr156  1  0.438789  0.542385  0.466673  1
  Zr  Zr157  1  0.832461  0.044879  0.453180  1
  Zr  Zr158  1  0.772123  0.209051  0.466673  1
  Zr  Zr159  1  0.226216  0.047385  0.439681  1
  Zr  Zr160  1  0.165794  0.211545  0.453180  1
  Zr  Zr161  1  0.105456  0.375718  0.466673  1
  Zr  Zr162  1  0.438789  0.042385  0.466673  1
  Zr  Zr163  1  0.607726  0.790346  0.477994  1
  Zr  Zr164  1  0.274392  0.623680  0.477994  1
  Zr  Zr165  1  0.395208  0.795322  0.451072  1
  Zr  Zr166  1  0.607726  0.290346  0.477994  1
  Zr  Zr167  1  0.728542  0.461989  0.451072  1
  Zr  Zr168  1  0.668068  0.626174  0.464507  1
  Zr  Zr169  1  0.941059  0.457013  0.477994  1
  Zr  Zr170  1  0.061875  0.628656  0.451072  1
  Zr  Zr171  1  1.001401  0.792840  0.464507  1
  Zr  Zr172  1  0.274392  0.123680  0.477994  1
  Zr  Zr173  1  0.395208  0.295322  0.451072  1
  Zr  Zr174  1  0.334734  0.459507  0.464507  1
  Zr  Zr175  1  0.728542  0.961989  0.451072  1
  Zr  Zr176  1  0.668068  0.126174  0.464507  1
  Zr  Zr177  1  0.941059  0.957013  0.477994  1
  Zr  Zr178  1  0.061875  0.128656  0.451072  1
  Zr  Zr179  1  1.001401  0.292840  0.464507  1
  Zr  Zr180  1  0.334734  0.959507  0.464507  1
  Zr  Zr181  1  0.711826  0.873265  0.480166  1
  Zr  Zr182  1  0.378492  0.706599  0.480166  1
  Zr  Zr183  1  0.318059  0.870836  0.493626  1
  Zr  Zr184  1  0.711826  0.373265  0.480166  1
  Zr  Zr185  1  0.651392  0.537503  0.493626  1
  Zr  Zr186  1  0.591031  0.701694  0.507093  1
  Zr  Zr187  1  0.045159  0.539932  0.480166  1
  Zr  Zr188  1  0.984726  0.704170  0.493626  1
  Zr  Zr189  1  0.924364  0.868361  0.507093  1
  Zr  Zr190  1  0.378492  0.206599  0.480166  1
  Zr  Zr191  1  0.318059  0.370836  0.493626  1
  Zr  Zr192  1  0.257698  0.535027  0.507093  1
  Zr  Zr193  1  0.651392  0.037503  0.493626  1
  Zr  Zr194  1  0.591031  0.201694  0.507093  1
  Zr  Zr195  1  0.045159  0.039932  0.480166  1
  Zr  Zr196  1  0.984726  0.204170  0.493626  1
  Zr  Zr197  1  0.924364  0.368361  0.507093  1
  Zr  Zr198  1  0.257698  0.035027  0.507093  1
  Zr  Zr199  1  0.426551  0.782943  0.518420  1
  Zr  Zr200  1  0.093217  0.616276  0.518420  1
  Zr  Zr201  1  0.214012  0.787848  0.491493  1
  Zr  Zr202  1  0.426551  0.282943  0.518420  1
  Zr  Zr203  1  0.547345  0.454514  0.491493  1
  Zr  Zr204  1  0.486984  0.618705  0.504961  1
  Zr  Zr205  1  0.759884  0.449610  0.518420  1
  Zr  Zr206  1  0.880679  0.621181  0.491493  1
  Zr  Zr207  1  0.820317  0.785372  0.504961  1
  Zr  Zr208  1  0.093217  0.116276  0.518420  1
  Zr  Zr209  1  0.214012  0.287848  0.491493  1
  Zr  Zr210  1  0.153651  0.452039  0.504961  1
  Zr  Zr211  1  0.547345  0.954514  0.491493  1
  Zr  Zr212  1  0.486984  0.118705  0.504961  1
  Zr  Zr213  1  0.759884  0.949610  0.518420  1
  Zr  Zr214  1  0.880679  0.121181  0.491493  1
  Zr  Zr215  1  0.820317  0.285372  0.504961  1
  Zr  Zr216  1  0.153651  0.952039  0.504961  1
  Zr  Zr217  1  0.530651  0.865862  0.520593  1
  Zr  Zr218  1  0.197317  0.699195  0.520593  1
  Zr  Zr219  1  0.136975  0.863368  0.534079  1
  Zr  Zr220  1  0.530651  0.365862  0.520593  1
  Zr  Zr221  1  0.470309  0.530035  0.534079  1
  Zr  Zr222  1  0.409835  0.694220  0.547515  1
  Zr  Zr223  1  0.863984  0.532529  0.520593  1
  Zr  Zr224  1  0.803642  0.696701  0.534079  1
  Zr  Zr225  1  0.743168  0.860886  0.547515  1
  Zr  Zr226  1  0.197317  0.199195  0.520593  1
  Zr  Zr227  1  0.136975  0.363368  0.534079  1
  Zr  Zr228  1  0.076501  0.527553  0.547515  1
  Zr  Zr229  1  0.470309  0.030035  0.534079  1
  Zr  Zr230  1  0.409835  0.194220  0.547515  1
  Zr  Zr231  1  0.863984  0.032529  0.520593  1
  Zr  Zr232  1  0.803642  0.196701  0.534079  1
  Zr  Zr233  1  0.743168  0.360886  0.547515  1
  Zr  Zr234  1  0.076501  0.027553  0.547515  1
  Zr  Zr235  1  0.245494  0.775490  0.558905  1
  Zr  Zr236  1  0.912160  0.608823  0.558905  1
  Zr  Zr237  1  0.032920  0.780490  0.531913  1
  Zr  Zr238  1  0.245494  0.275490  0.558905  1
  Zr  Zr239  1  0.366254  0.447157  0.531913  1
  Zr  Zr240  1  0.305915  0.611330  0.545407  1
  Zr  Zr241  1  0.578827  0.442157  0.558905  1
  Zr  Zr242  1  0.699587  0.613824  0.531913  1
  Zr  Zr243  1  0.639249  0.777996  0.545407  1
  Zr  Zr244  1  0.912160  0.108823  0.558905  1
  Zr  Zr245  1  0.032920  0.280490  0.531913  1
  Zr  Zr246  1  0.972582  0.444663  0.545407  1
  Zr  Zr247  1  0.366254  0.947157  0.531913  1
  Zr  Zr248  1  0.305915  0.111330  0.545407  1
  Zr  Zr249  1  0.578827  0.942157  0.558905  1
  Zr  Zr250  1  0.699587  0.113824  0.531913  1
  Zr  Zr251  1  0.639249  0.277996  0.545407  1
  Zr  Zr252  1  0.972582  0.944663  0.545407  1
  Zr  Zr253  1  0.349562  0.858516  0.561024  1
  Zr  Zr254  1  0.016229  0.691850  0.561024  1
  Zr  Zr255  1  0.955780  0.856020  0.574535  1
  Zr  Zr256  1  0.349562  0.358516  0.561024  1
  Zr  Zr257  1  0.289113  0.522687  0.574535  1
  Zr  Zr258  1  0.228770  0.686789  0.588133  1
  Zr  Zr259  1  0.682896  0.525183  0.561024  1
  Zr  Zr260  1  0.622447  0.689353  0.574535  1
  Zr  Zr261  1  0.562104  0.853456  0.588133  1
  Zr  Zr262  1  0.016229  0.191850  0.561024  1
  Zr  Zr263  1  0.955780  0.356020  0.574535  1
  Zr  Zr264  1  0.895437  0.520123  0.588133  1
  Zr  Zr265  1  0.289113  0.022687  0.574535  1
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  Zr  Zr318  1  0.610655  0.429672  0.626252  1
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  Zr  Zr324  1  0.610655  0.929672  0.626252  1
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