# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   23.14178248
_cell_length_b   16.88892432
_cell_length_c   46.74177407
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   74.69587976
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr324
_cell_volume   17620.7151
_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  0.411264  0.667578  0.290222  1
  Zr  Zr2  1  0.911264  0.667578  0.290222  1
  Zr  Zr3  1  0.048344  0.659429  0.303912  1
  Zr  Zr4  1  0.244597  0.334245  0.290222  1
  Zr  Zr5  1  0.185236  0.646991  0.319458  1
  Zr  Zr6  1  0.381677  0.326096  0.303912  1
  Zr  Zr7  1  0.548344  0.659429  0.303912  1
  Zr  Zr8  1  0.744597  0.334245  0.290222  1
  Zr  Zr9  1  0.685236  0.646991  0.319458  1
  Zr  Zr10  1  0.881677  0.326096  0.303912  1
  Zr  Zr11  1  0.077930  0.000912  0.290222  1
  Zr  Zr12  1  0.018569  0.313658  0.319458  1
  Zr  Zr13  1  0.215010  0.992763  0.303912  1
  Zr  Zr14  1  0.351903  0.980325  0.319458  1
  Zr  Zr15  1  0.577930  0.000912  0.290222  1
  Zr  Zr16  1  0.518569  0.313658  0.319458  1
  Zr  Zr17  1  0.715010  0.992763  0.303912  1
  Zr  Zr18  1  0.851903  0.980325  0.319458  1
  Zr  Zr19  1  0.274414  0.469081  0.329847  1
  Zr  Zr20  1  0.774414  0.469081  0.329847  1
  Zr  Zr21  1  1.000746  0.496449  0.299868  1
  Zr  Zr22  1  0.107747  0.135748  0.329847  1
  Zr  Zr23  1  0.137799  0.481691  0.313901  1
  Zr  Zr24  1  0.334079  0.163115  0.299868  1
  Zr  Zr25  1  0.500746  0.496449  0.299868  1
  Zr  Zr26  1  0.607747  0.135748  0.329847  1
  Zr  Zr27  1  0.637799  0.481691  0.313901  1
  Zr  Zr28  1  0.834079  0.163115  0.299868  1
  Zr  Zr29  1  0.941080  0.802415  0.329847  1
  Zr  Zr30  1  0.971133  0.148358  0.313901  1
  Zr  Zr31  1  0.167412  0.829782  0.299868  1
  Zr  Zr32  1  0.304466  0.815024  0.313901  1
  Zr  Zr33  1  0.441080  0.802415  0.329847  1
  Zr  Zr34  1  0.471133  0.148358  0.313901  1
  Zr  Zr35  1  0.667412  0.829782  0.299868  1
  Zr  Zr36  1  0.804466  0.815024  0.313901  1
  Zr  Zr37  1  0.322255  0.633174  0.334632  1
  Zr  Zr38  1  0.822255  0.633174  0.334632  1
  Zr  Zr39  1  0.960547  0.620135  0.351552  1
  Zr  Zr40  1  0.155588  0.299840  0.334632  1
  Zr  Zr41  1  0.097409  0.605506  0.366506  1
  Zr  Zr42  1  0.293880  0.286802  0.351552  1
  Zr  Zr43  1  0.460547  0.620135  0.351552  1
  Zr  Zr44  1  0.655588  0.299840  0.334632  1
  Zr  Zr45  1  0.597409  0.605506  0.366506  1
  Zr  Zr46  1  0.793880  0.286802  0.351552  1
  Zr  Zr47  1  0.988921  0.966507  0.334632  1
  Zr  Zr48  1  0.930743  0.272173  0.366506  1
  Zr  Zr49  1  0.127214  0.953468  0.351552  1
  Zr  Zr50  1  0.264076  0.938839  0.366506  1
  Zr  Zr51  1  0.488921  0.966507  0.334632  1
  Zr  Zr52  1  0.430743  0.272173  0.366506  1
  Zr  Zr53  1  0.627214  0.953468  0.351552  1
  Zr  Zr54  1  0.764076  0.938839  0.366506  1
  Zr  Zr55  1  0.187492  0.429389  0.377650  1
  Zr  Zr56  1  0.687492  0.429389  0.377650  1
  Zr  Zr57  1  0.911660  0.458718  0.345887  1
  Zr  Zr58  1  0.020825  0.096055  0.377650  1
  Zr  Zr59  1  0.049521  0.444095  0.362618  1
  Zr  Zr60  1  0.244993  0.125384  0.345887  1
  Zr  Zr61  1  0.411660  0.458718  0.345887  1
  Zr  Zr62  1  0.520825  0.096055  0.377650  1
  Zr  Zr63  1  0.549521  0.444095  0.362618  1
  Zr  Zr64  1  0.744993  0.125384  0.345887  1
  Zr  Zr65  1  0.854159  0.762722  0.377650  1
  Zr  Zr66  1  0.882855  0.110762  0.362618  1
  Zr  Zr67  1  0.078327  0.792051  0.345887  1
  Zr  Zr68  1  0.216188  0.777428  0.362618  1
  Zr  Zr69  1  0.354159  0.762722  0.377650  1
  Zr  Zr70  1  0.382855  0.110762  0.362618  1
  Zr  Zr71  1  0.578327  0.792051  0.345887  1
  Zr  Zr72  1  0.716188  0.777428  0.362618  1
  Zr  Zr73  1  0.234720  0.591502  0.382607  1
  Zr  Zr74  1  0.734720  0.591502  0.382607  1
  Zr  Zr75  1  0.871533  0.578616  0.398997  1
  Zr  Zr76  1  0.068053  0.258169  0.382607  1
  Zr  Zr77  1  0.008757  0.565391  0.415016  1
  Zr  Zr78  1  0.204866  0.245282  0.398997  1
  Zr  Zr79  1  0.371533  0.578616  0.398997  1
  Zr  Zr80  1  0.568053  0.258169  0.382607  1
  Zr  Zr81  1  0.508757  0.565391  0.415016  1
  Zr  Zr82  1  0.704866  0.245282  0.398997  1
  Zr  Zr83  1  0.901387  0.924835  0.382607  1
  Zr  Zr84  1  0.842091  0.232057  0.415016  1
  Zr  Zr85  1  0.038199  0.911949  0.398997  1
  Zr  Zr86  1  0.175424  0.898724  0.415016  1
  Zr  Zr87  1  0.401387  0.924835  0.382607  1
  Zr  Zr88  1  0.342091  0.232057  0.415016  1
  Zr  Zr89  1  0.538199  0.911949  0.398997  1
  Zr  Zr90  1  0.675424  0.898724  0.415016  1
  Zr  Zr91  1  0.099667  0.389010  0.425630  1
  Zr  Zr92  1  0.599667  0.389010  0.425630  1
  Zr  Zr93  1  0.825425  0.416314  0.393786  1
  Zr  Zr94  1  0.933000  0.055677  0.425630  1
  Zr  Zr95  1  0.962458  0.402386  0.409727  1
  Zr  Zr96  1  0.158758  0.082981  0.393786  1
  Zr  Zr97  1  0.325425  0.416314  0.393786  1
  Zr  Zr98  1  0.433000  0.055677  0.425630  1
  Zr  Zr99  1  0.462458  0.402386  0.409727  1
  Zr  Zr100  1  0.658758  0.082981  0.393786  1
  Zr  Zr101  1  0.766333  0.722343  0.425630  1
  Zr  Zr102  1  0.795792  0.069052  0.409727  1
  Zr  Zr103  1  0.992092  0.749647  0.393786  1
  Zr  Zr104  1  0.129125  0.735719  0.409727  1
  Zr  Zr105  1  0.266333  0.722343  0.425630  1
  Zr  Zr106  1  0.295792  0.069052  0.409727  1
  Zr  Zr107  1  0.492092  0.749647  0.393786  1
  Zr  Zr108  1  0.629125  0.735719  0.409727  1
  Zr  Zr109  1  0.145875  0.551530  0.430526  1
  Zr  Zr110  1  0.645875  0.551530  0.430526  1
  Zr  Zr111  1  0.782997  0.538063  0.446581  1
  Zr  Zr112  1  0.979209  0.218197  0.430526  1
  Zr  Zr113  1  0.920272  0.524558  0.462552  1
  Zr  Zr114  1  0.116330  0.204730  0.446581  1
  Zr  Zr115  1  0.282997  0.538063  0.446581  1
  Zr  Zr116  1  0.479209  0.218197  0.430526  1
  Zr  Zr117  1  0.420272  0.524558  0.462552  1
  Zr  Zr118  1  0.616330  0.204730  0.446581  1
  Zr  Zr119  1  0.812542  0.884863  0.430526  1
  Zr  Zr120  1  0.753605  0.191224  0.462552  1
  Zr  Zr121  1  0.949664  0.871397  0.446581  1
  Zr  Zr122  1  0.086938  0.857891  0.462552  1
  Zr  Zr123  1  0.312542  0.884863  0.430526  1
  Zr  Zr124  1  0.253605  0.191224  0.462552  1
  Zr  Zr125  1  0.449664  0.871397  0.446581  1
  Zr  Zr126  1  0.586938  0.857891  0.462552  1
  Zr  Zr127  1  0.011398  0.348654  0.473349  1
  Zr  Zr128  1  0.511398  0.348654  0.473349  1
  Zr  Zr129  1  0.736909  0.375911  0.441447  1
  Zr  Zr130  1  0.844731  0.015321  0.473349  1
  Zr  Zr131  1  0.874203  0.362375  0.457492  1
  Zr  Zr132  1  0.070243  0.042577  0.441447  1
  Zr  Zr133  1  0.236909  0.375911  0.441447  1
  Zr  Zr134  1  0.344731  0.015321  0.473349  1
  Zr  Zr135  1  0.374203  0.362375  0.457492  1
  Zr  Zr136  1  0.570243  0.042577  0.441447  1
  Zr  Zr137  1  0.678064  0.681988  0.473349  1
  Zr  Zr138  1  0.707537  0.029041  0.457492  1
  Zr  Zr139  1  0.903576  0.709244  0.441447  1
  Zr  Zr140  1  0.040870  0.695708  0.457492  1
  Zr  Zr141  1  0.178064  0.681988  0.473349  1
  Zr  Zr142  1  0.207537  0.029041  0.457492  1
  Zr  Zr143  1  0.403576  0.709244  0.441447  1
  Zr  Zr144  1  0.540870  0.695708  0.457492  1
  Zr  Zr145  1  0.057561  0.511019  0.478429  1
  Zr  Zr146  1  0.557561  0.511019  0.478429  1
  Zr  Zr147  1  0.694673  0.497562  0.494335  1
  Zr  Zr148  1  0.890894  0.177685  0.478429  1
  Zr  Zr149  1  0.831846  0.484160  0.510285  1
  Zr  Zr150  1  0.028007  0.164229  0.494335  1
  Zr  Zr151  1  0.194673  0.497562  0.494335  1
  Zr  Zr152  1  0.390894  0.177685  0.478429  1
  Zr  Zr153  1  0.331846  0.484160  0.510285  1
  Zr  Zr154  1  0.528007  0.164229  0.494335  1
  Zr  Zr155  1  0.724228  0.844352  0.478429  1
  Zr  Zr156  1  0.665179  0.150827  0.510285  1
  Zr  Zr157  1  0.861340  0.830895  0.494335  1
  Zr  Zr158  1  0.998513  0.817494  0.510285  1
  Zr  Zr159  1  0.224228  0.844352  0.478429  1
  Zr  Zr160  1  0.165179  0.150827  0.510285  1
  Zr  Zr161  1  0.361340  0.830895  0.494335  1
  Zr  Zr162  1  0.498513  0.817494  0.510285  1
  Zr  Zr163  1  0.922957  0.308288  0.521061  1
  Zr  Zr164  1  0.422957  0.308288  0.521061  1
  Zr  Zr165  1  0.648672  0.335146  0.489205  1
  Zr  Zr166  1  0.756291  0.974955  0.521061  1
  Zr  Zr167  1  0.785845  0.321745  0.505155  1
  Zr  Zr168  1  0.982006  0.001813  0.489205  1
  Zr  Zr169  1  0.148672  0.335146  0.489205  1
  Zr  Zr170  1  0.256291  0.974955  0.521061  1
  Zr  Zr171  1  0.285845  0.321745  0.505155  1
  Zr  Zr172  1  0.482006  0.001813  0.489205  1
  Zr  Zr173  1  0.589624  0.641621  0.521061  1
  Zr  Zr174  1  0.619178  0.988411  0.505155  1
  Zr  Zr175  1  0.815339  0.668480  0.489205  1
  Zr  Zr176  1  0.952512  0.655078  0.505155  1
  Zr  Zr177  1  0.089624  0.641621  0.521061  1
  Zr  Zr178  1  0.119178  0.988411  0.505155  1
  Zr  Zr179  1  0.315339  0.668480  0.489205  1
  Zr  Zr180  1  0.452512  0.655078  0.505155  1
  Zr  Zr181  1  0.969121  0.470652  0.526141  1
  Zr  Zr182  1  0.469121  0.470652  0.526141  1
  Zr  Zr183  1  0.606315  0.456932  0.541997  1
  Zr  Zr184  1  0.802454  0.137319  0.526141  1
  Zr  Zr185  1  0.743609  0.443396  0.558042  1
  Zr  Zr186  1  0.939648  0.123599  0.541997  1
  Zr  Zr187  1  0.106315  0.456932  0.541997  1
  Zr  Zr188  1  0.302454  0.137319  0.526141  1
  Zr  Zr189  1  0.243609  0.443396  0.558042  1
  Zr  Zr190  1  0.439648  0.123599  0.541997  1
  Zr  Zr191  1  0.635787  0.803986  0.526141  1
  Zr  Zr192  1  0.576942  0.110063  0.558042  1
  Zr  Zr193  1  0.772981  0.790265  0.541997  1
  Zr  Zr194  1  0.910276  0.776729  0.558042  1
  Zr  Zr195  1  0.135787  0.803986  0.526141  1
  Zr  Zr196  1  0.076942  0.110063  0.558042  1
  Zr  Zr197  1  0.272981  0.790265  0.541997  1
  Zr  Zr198  1  0.410276  0.776729  0.558042  1
  Zr  Zr199  1  0.834643  0.267777  0.568964  1
  Zr  Zr200  1  0.334643  0.267777  0.568964  1
  Zr  Zr201  1  0.560247  0.294749  0.536938  1
  Zr  Zr202  1  0.667976  0.934443  0.568964  1
  Zr  Zr203  1  0.697521  0.281243  0.552909  1
  Zr  Zr204  1  0.893580  0.961416  0.536938  1
  Zr  Zr205  1  0.060247  0.294749  0.536938  1
  Zr  Zr206  1  0.167976  0.934443  0.568964  1
  Zr  Zr207  1  0.197521  0.281243  0.552909  1
  Zr  Zr208  1  0.393580  0.961416  0.536938  1
  Zr  Zr209  1  0.501310  0.601110  0.568964  1
  Zr  Zr210  1  0.530855  0.947910  0.552909  1
  Zr  Zr211  1  0.726913  0.628082  0.536938  1
  Zr  Zr212  1  0.864188  0.614577  0.552909  1
  Zr  Zr213  1  1.001310  0.601110  0.568964  1
  Zr  Zr214  1  0.030855  0.947910  0.552909  1
  Zr  Zr215  1  0.226913  0.628082  0.536938  1
  Zr  Zr216  1  0.364188  0.614577  0.552909  1
  Zr  Zr217  1  0.880852  0.430297  0.573860  1
  Zr  Zr218  1  0.380852  0.430297  0.573860  1
  Zr  Zr219  1  0.518060  0.416921  0.589763  1
  Zr  Zr220  1  0.714185  0.096963  0.573860  1
  Zr  Zr221  1  0.655093  0.402993  0.605704  1
  Zr  Zr222  1  0.851393  0.083588  0.589763  1
  Zr  Zr223  1  0.018060  0.416921  0.589763  1
  Zr  Zr224  1  0.214185  0.096963  0.573860  1
  Zr  Zr225  1  0.155093  0.402993  0.605704  1
  Zr  Zr226  1  0.351393  0.083588  0.589763  1
  Zr  Zr227  1  0.547518  0.763630  0.573860  1
  Zr  Zr228  1  0.488427  0.069659  0.605704  1
  Zr  Zr229  1  0.684726  0.750254  0.589763  1
  Zr  Zr230  1  0.821760  0.736326  0.605704  1
  Zr  Zr231  1  0.047518  0.763630  0.573860  1
  Zr  Zr232  1  0.988427  0.069659  0.605704  1
  Zr  Zr233  1  0.184726  0.750254  0.589763  1
  Zr  Zr234  1  0.321760  0.736326  0.605704  1
  Zr  Zr235  1  0.745798  0.227805  0.616882  1
  Zr  Zr236  1  0.245798  0.227805  0.616882  1
  Zr  Zr237  1  0.471761  0.253916  0.584474  1
  Zr  Zr238  1  0.579132  0.894471  0.616882  1
  Zr  Zr239  1  0.608986  0.240691  0.600493  1
  Zr  Zr240  1  0.805094  0.920583  0.584474  1
  Zr  Zr241  1  0.971761  0.253916  0.584474  1
  Zr  Zr242  1  0.079132  0.894471  0.616882  1
  Zr  Zr243  1  0.108986  0.240691  0.600493  1
  Zr  Zr244  1  0.305094  0.920583  0.584474  1
  Zr  Zr245  1  0.412465  0.561138  0.616882  1
  Zr  Zr246  1  0.442319  0.907358  0.600493  1
  Zr  Zr247  1  0.638428  0.587249  0.584474  1
  Zr  Zr248  1  0.775652  0.574024  0.600493  1
  Zr  Zr249  1  0.912465  0.561138  0.616882  1
  Zr  Zr250  1  0.942319  0.907358  0.600493  1
  Zr  Zr251  1  0.138428  0.587249  0.584474  1
  Zr  Zr252  1  0.275652  0.574024  0.600493  1
  Zr  Zr253  1  0.793026  0.389918  0.621839  1
  Zr  Zr254  1  0.293026  0.389918  0.621839  1
  Zr  Zr255  1  0.430997  0.375212  0.636872  1
  Zr  Zr256  1  0.626360  0.056585  0.621839  1
  Zr  Zr257  1  0.568858  0.360589  0.653603  1
  Zr  Zr258  1  0.764330  0.041878  0.636872  1
  Zr  Zr259  1  0.930997  0.375212  0.636872  1
  Zr  Zr260  1  0.126360  0.056585  0.621839  1
  Zr  Zr261  1  0.068858  0.360589  0.653603  1
  Zr  Zr262  1  0.264330  0.041878  0.636872  1
  Zr  Zr263  1  0.459693  0.723251  0.621839  1
  Zr  Zr264  1  0.402192  0.027256  0.653603  1
  Zr  Zr265  1  0.597664  0.708545  0.636872  1
  Zr  Zr266  1  0.735525  0.693922  0.653603  1
  Zr  Zr267  1  0.959693  0.723251  0.621839  1
  Zr  Zr268  1  0.902192  0.027256  0.653603  1
  Zr  Zr269  1  0.097664  0.708545  0.636872  1
  Zr  Zr270  1  0.235525  0.693922  0.653603  1
  Zr  Zr271  1  0.658264  0.186133  0.664858  1
  Zr  Zr272  1  0.158264  0.186133  0.664858  1
  Zr  Zr273  1  0.383109  0.213801  0.632984  1
  Zr  Zr274  1  0.491597  0.852800  0.664858  1
  Zr  Zr275  1  0.519971  0.199172  0.647938  1
  Zr  Zr276  1  0.716442  0.880467  0.632984  1
  Zr  Zr277  1  0.883109  0.213801  0.632984  1
  Zr  Zr278  1  0.991597  0.852800  0.664858  1
  Zr  Zr279  1  0.019971  0.199172  0.647938  1
  Zr  Zr280  1  0.216442  0.880467  0.632984  1
  Zr  Zr281  1  0.324930  0.519466  0.664858  1
  Zr  Zr282  1  0.353305  0.865838  0.647938  1
  Zr  Zr283  1  0.549776  0.547134  0.632984  1
  Zr  Zr284  1  0.686638  0.532505  0.647938  1
  Zr  Zr285  1  0.824930  0.519466  0.664858  1
  Zr  Zr286  1  0.853305  0.865838  0.647938  1
  Zr  Zr287  1  0.049776  0.547134  0.632984  1
  Zr  Zr288  1  0.186638  0.532505  0.647938  1
  Zr  Zr289  1  0.706105  0.350225  0.669643  1
  Zr  Zr290  1  0.206105  0.350225  0.669643  1
  Zr  Zr291  1  0.342719  0.337616  0.685588  1
  Zr  Zr292  1  0.539438  0.016892  0.669643  1
  Zr  Zr293  1  0.479773  0.322858  0.699622  1
  Zr  Zr294  1  0.676052  0.004282  0.685588  1
  Zr  Zr295  1  0.842719  0.337616  0.685588  1
  Zr  Zr296  1  0.039438  0.016892  0.669643  1
  Zr  Zr297  1  0.979773  0.322858  0.699622  1
  Zr  Zr298  1  0.176052  0.004282  0.685588  1
  Zr  Zr299  1  0.372771  0.683559  0.669643  1
  Zr  Zr300  1  0.313106  0.989525  0.699622  1
  Zr  Zr301  1  0.509386  0.670949  0.685588  1
  Zr  Zr302  1  0.646439  0.656191  0.699622  1
  Zr  Zr303  1  0.872771  0.683559  0.669643  1
  Zr  Zr304  1  0.813106  0.989525  0.699622  1
  Zr  Zr305  1  0.009386  0.670949  0.685588  1
  Zr  Zr306  1  0.146439  0.656191  0.699622  1
  Zr  Zr307  1  0.569255  0.151728  0.709268  1
  Zr  Zr308  1  0.069255  0.151728  0.709268  1
  Zr  Zr309  1  0.295282  0.172315  0.680032  1
  Zr  Zr310  1  0.402588  0.818395  0.709268  1
  Zr  Zr311  1  0.432174  0.159877  0.695578  1
  Zr  Zr312  1  0.628615  0.838982  0.680032  1
  Zr  Zr313  1  0.795282  0.172315  0.680032  1
  Zr  Zr314  1  0.902588  0.818395  0.709268  1
  Zr  Zr315  1  0.932174  0.159877  0.695578  1
  Zr  Zr316  1  0.128615  0.838982  0.680032  1
  Zr  Zr317  1  0.235921  0.485062  0.709268  1
  Zr  Zr318  1  0.265508  0.826544  0.695578  1
  Zr  Zr319  1  0.461949  0.505649  0.680032  1
  Zr  Zr320  1  0.598841  0.493211  0.695578  1
  Zr  Zr321  1  0.735921  0.485062  0.709268  1
  Zr  Zr322  1  0.765508  0.826544  0.695578  1
  Zr  Zr323  1  0.961949  0.505649  0.680032  1
  Zr  Zr324  1  0.098841  0.493211  0.695578  1
