# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.48947137
_cell_length_b   14.00465400
_cell_length_c   47.12628447
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr216
_cell_volume   10882.8418305
_cell_formula_units_Z   216
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  0.113851  0.652055  0.315670  1
  Zr  Zr2  1  0.281532  0.727634  0.293325  1
  Zr  Zr3  1  0.114865  0.227634  0.293325  1
  Zr  Zr4  1  0.447184  0.652055  0.315670  1
  Zr  Zr5  1  0.614865  0.727634  0.293325  1
  Zr  Zr6  1  0.280518  0.152055  0.315670  1
  Zr  Zr7  1  0.448199  0.227634  0.293325  1
  Zr  Zr8  1  0.780518  0.652055  0.315670  1
  Zr  Zr9  1  0.948199  0.727634  0.293325  1
  Zr  Zr10  1  0.613851  0.152055  0.315670  1
  Zr  Zr11  1  0.781532  0.227634  0.293325  1
  Zr  Zr12  1  0.947184  0.152055  0.315670  1
  Zr  Zr13  1  0.060886  0.016113  0.283300  1
  Zr  Zr14  1  0.226592  0.938804  0.303756  1
  Zr  Zr15  1  0.059926  0.438804  0.303756  1
  Zr  Zr16  1  0.394219  0.016113  0.283300  1
  Zr  Zr17  1  0.559926  0.938804  0.303756  1
  Zr  Zr18  1  0.227552  0.516113  0.283300  1
  Zr  Zr19  1  0.393259  0.438804  0.303756  1
  Zr  Zr20  1  0.727552  0.016113  0.283300  1
  Zr  Zr21  1  0.893259  0.938804  0.303756  1
  Zr  Zr22  1  0.560886  0.516113  0.283300  1
  Zr  Zr23  1  0.726592  0.438804  0.303756  1
  Zr  Zr24  1  0.894219  0.516113  0.283300  1
  Zr  Zr25  1  0.116224  0.497674  0.366299  1
  Zr  Zr26  1  0.282528  0.574856  0.342688  1
  Zr  Zr27  1  0.115862  0.074856  0.342688  1
  Zr  Zr28  1  0.449558  0.497674  0.366299  1
  Zr  Zr29  1  0.615862  0.574856  0.342688  1
  Zr  Zr30  1  0.282891  0.997674  0.366299  1
  Zr  Zr31  1  0.449195  0.074856  0.342688  1
  Zr  Zr32  1  0.782891  0.497674  0.366299  1
  Zr  Zr33  1  0.949195  0.574856  0.342688  1
  Zr  Zr34  1  0.616224  0.997674  0.366299  1
  Zr  Zr35  1  0.782528  0.074856  0.342688  1
  Zr  Zr36  1  0.949558  0.997674  0.366299  1
  Zr  Zr37  1  0.061754  0.861280  0.329221  1
  Zr  Zr38  1  0.227830  0.785941  0.354603  1
  Zr  Zr39  1  0.061163  0.285941  0.354603  1
  Zr  Zr40  1  0.395087  0.861280  0.329221  1
  Zr  Zr41  1  0.561163  0.785941  0.354603  1
  Zr  Zr42  1  0.228421  0.361280  0.329221  1
  Zr  Zr43  1  0.394496  0.285941  0.354603  1
  Zr  Zr44  1  0.728421  0.861280  0.329221  1
  Zr  Zr45  1  0.894496  0.785941  0.354603  1
  Zr  Zr46  1  0.561754  0.361280  0.329221  1
  Zr  Zr47  1  0.727830  0.285941  0.354603  1
  Zr  Zr48  1  0.895087  0.361280  0.329221  1
  Zr  Zr49  1  0.116102  0.344060  0.417413  1
  Zr  Zr50  1  0.282562  0.420686  0.392242  1
  Zr  Zr51  1  0.115895  0.920686  0.392242  1
  Zr  Zr52  1  0.449435  0.344060  0.417413  1
  Zr  Zr53  1  0.615895  0.420686  0.392242  1
  Zr  Zr54  1  0.282769  0.844060  0.417413  1
  Zr  Zr55  1  0.449229  0.920686  0.392242  1
  Zr  Zr56  1  0.782769  0.344060  0.417413  1
  Zr  Zr57  1  0.949229  0.420686  0.392242  1
  Zr  Zr58  1  0.616102  0.844060  0.417413  1
  Zr  Zr59  1  0.782562  0.920686  0.392242  1
  Zr  Zr60  1  0.949435  0.844060  0.417413  1
  Zr  Zr61  1  0.061696  0.708931  0.379505  1
  Zr  Zr62  1  0.227870  0.632283  0.405102  1
  Zr  Zr63  1  0.061203  0.132283  0.405102  1
  Zr  Zr64  1  0.395029  0.708931  0.379505  1
  Zr  Zr65  1  0.561203  0.632283  0.405102  1
  Zr  Zr66  1  0.228363  0.208931  0.379505  1
  Zr  Zr67  1  0.394536  0.132283  0.405102  1
  Zr  Zr68  1  0.728363  0.708931  0.379505  1
  Zr  Zr69  1  0.894536  0.632283  0.405102  1
  Zr  Zr70  1  0.561696  0.208931  0.379505  1
  Zr  Zr71  1  0.727870  0.132283  0.405102  1
  Zr  Zr72  1  0.895029  0.208931  0.379505  1
  Zr  Zr73  1  0.116122  0.190119  0.468128  1
  Zr  Zr74  1  0.282604  0.267035  0.442821  1
  Zr  Zr75  1  0.115937  0.767035  0.442821  1
  Zr  Zr76  1  0.449455  0.190119  0.468128  1
  Zr  Zr77  1  0.615937  0.267035  0.442821  1
  Zr  Zr78  1  0.282788  0.690119  0.468128  1
  Zr  Zr79  1  0.449271  0.767035  0.442821  1
  Zr  Zr80  1  0.782788  0.190119  0.468128  1
  Zr  Zr81  1  0.949271  0.267035  0.442821  1
  Zr  Zr82  1  0.616122  0.690119  0.468128  1
  Zr  Zr83  1  0.782604  0.767035  0.442821  1
  Zr  Zr84  1  0.949455  0.690119  0.468128  1
  Zr  Zr85  1  0.061495  0.555235  0.429993  1
  Zr  Zr86  1  0.228242  0.478460  0.455529  1
  Zr  Zr87  1  0.061575  0.978460  0.455529  1
  Zr  Zr88  1  0.394828  0.555235  0.429993  1
  Zr  Zr89  1  0.561575  0.478460  0.455529  1
  Zr  Zr90  1  0.228161  0.055235  0.429993  1
  Zr  Zr91  1  0.394909  0.978460  0.455529  1
  Zr  Zr92  1  0.728161  0.555235  0.429993  1
  Zr  Zr93  1  0.894909  0.478460  0.455529  1
  Zr  Zr94  1  0.561495  0.055235  0.429993  1
  Zr  Zr95  1  0.728242  0.978460  0.455529  1
  Zr  Zr96  1  0.894828  0.055235  0.429993  1
  Zr  Zr97  1  0.116054  0.036262  0.518756  1
  Zr  Zr98  1  0.282678  0.113144  0.493344  1
  Zr  Zr99  1  0.116011  0.613144  0.493344  1
  Zr  Zr100  1  0.449388  0.036262  0.518756  1
  Zr  Zr101  1  0.616011  0.113144  0.493344  1
  Zr  Zr102  1  0.282721  0.536262  0.518756  1
  Zr  Zr103  1  0.449344  0.613144  0.493344  1
  Zr  Zr104  1  0.782721  0.036262  0.518756  1
  Zr  Zr105  1  0.949344  0.113144  0.493344  1
  Zr  Zr106  1  0.616054  0.536262  0.518756  1
  Zr  Zr107  1  0.782678  0.613144  0.493344  1
  Zr  Zr108  1  0.949388  0.536262  0.518756  1
  Zr  Zr109  1  0.061588  0.401593  0.480725  1
  Zr  Zr110  1  0.228298  0.324710  0.506137  1
  Zr  Zr111  1  0.061632  0.824710  0.506137  1
  Zr  Zr112  1  0.394922  0.401593  0.480725  1
  Zr  Zr113  1  0.561632  0.324710  0.506137  1
  Zr  Zr114  1  0.228255  0.901593  0.480725  1
  Zr  Zr115  1  0.394965  0.824710  0.506137  1
  Zr  Zr116  1  0.728255  0.401593  0.480725  1
  Zr  Zr117  1  0.894965  0.324710  0.506137  1
  Zr  Zr118  1  0.561588  0.901593  0.480725  1
  Zr  Zr119  1  0.728298  0.824710  0.506137  1
  Zr  Zr120  1  0.894922  0.901593  0.480725  1
  Zr  Zr121  1  0.116148  0.882619  0.569488  1
  Zr  Zr122  1  0.282734  0.959394  0.543952  1
  Zr  Zr123  1  0.116067  0.459394  0.543952  1
  Zr  Zr124  1  0.449481  0.882619  0.569488  1
  Zr  Zr125  1  0.616067  0.959394  0.543952  1
  Zr  Zr126  1  0.282815  0.382619  0.569488  1
  Zr  Zr127  1  0.449401  0.459394  0.543952  1
  Zr  Zr128  1  0.782815  0.882619  0.569488  1
  Zr  Zr129  1  0.949401  0.959394  0.543952  1
  Zr  Zr130  1  0.616148  0.382619  0.569488  1
  Zr  Zr131  1  0.782734  0.459394  0.543952  1
  Zr  Zr132  1  0.949481  0.382619  0.569488  1
  Zr  Zr133  1  0.061521  0.247735  0.531353  1
  Zr  Zr134  1  0.228372  0.170819  0.556660  1
  Zr  Zr135  1  0.061705  0.670819  0.556660  1
  Zr  Zr136  1  0.394854  0.247735  0.531353  1
  Zr  Zr137  1  0.561705  0.170819  0.556660  1
  Zr  Zr138  1  0.228188  0.747735  0.531353  1
  Zr  Zr139  1  0.395039  0.670819  0.556660  1
  Zr  Zr140  1  0.728188  0.247735  0.531353  1
  Zr  Zr141  1  0.895039  0.170819  0.556660  1
  Zr  Zr142  1  0.561521  0.747735  0.531353  1
  Zr  Zr143  1  0.728372  0.670819  0.556660  1
  Zr  Zr144  1  0.894854  0.747735  0.531353  1
  Zr  Zr145  1  0.115947  0.728923  0.619977  1
  Zr  Zr146  1  0.283106  0.805571  0.594379  1
  Zr  Zr147  1  0.116440  0.305571  0.594379  1
  Zr  Zr148  1  0.449280  0.728923  0.619977  1
  Zr  Zr149  1  0.616440  0.805571  0.594379  1
  Zr  Zr150  1  0.282613  0.228923  0.619977  1
  Zr  Zr151  1  0.449773  0.305571  0.594379  1
  Zr  Zr152  1  0.782613  0.728923  0.619977  1
  Zr  Zr153  1  0.949773  0.805571  0.594379  1
  Zr  Zr154  1  0.615947  0.228923  0.619977  1
  Zr  Zr155  1  0.783106  0.305571  0.594379  1
  Zr  Zr156  1  0.949280  0.228923  0.619977  1
  Zr  Zr157  1  0.061541  0.093794  0.582068  1
  Zr  Zr158  1  0.228414  0.017169  0.607239  1
  Zr  Zr159  1  0.061747  0.517169  0.607239  1
  Zr  Zr160  1  0.394874  0.093794  0.582068  1
  Zr  Zr161  1  0.561747  0.017169  0.607239  1
  Zr  Zr162  1  0.228207  0.593794  0.582068  1
  Zr  Zr163  1  0.395081  0.517169  0.607239  1
  Zr  Zr164  1  0.728207  0.093794  0.582068  1
  Zr  Zr165  1  0.895081  0.017169  0.607239  1
  Zr  Zr166  1  0.561541  0.593794  0.582068  1
  Zr  Zr167  1  0.728414  0.517169  0.607239  1
  Zr  Zr168  1  0.894874  0.593794  0.582068  1
  Zr  Zr169  1  0.115889  0.576574  0.670260  1
  Zr  Zr170  1  0.283146  0.651913  0.644878  1
  Zr  Zr171  1  0.116480  0.151913  0.644878  1
  Zr  Zr172  1  0.449222  0.576574  0.670260  1
  Zr  Zr173  1  0.616480  0.651913  0.644878  1
  Zr  Zr174  1  0.282555  0.076574  0.670260  1
  Zr  Zr175  1  0.449813  0.151913  0.644878  1
  Zr  Zr176  1  0.782555  0.576574  0.670260  1
  Zr  Zr177  1  0.949813  0.651913  0.644878  1
  Zr  Zr178  1  0.615889  0.076574  0.670260  1
  Zr  Zr179  1  0.783146  0.151913  0.644878  1
  Zr  Zr180  1  0.949222  0.076574  0.670260  1
  Zr  Zr181  1  0.061418  0.940180  0.633182  1
  Zr  Zr182  1  0.228448  0.862998  0.656793  1
  Zr  Zr183  1  0.061781  0.362998  0.656793  1
  Zr  Zr184  1  0.394752  0.940180  0.633182  1
  Zr  Zr185  1  0.561781  0.862998  0.656793  1
  Zr  Zr186  1  0.228085  0.440180  0.633182  1
  Zr  Zr187  1  0.395114  0.362998  0.656793  1
  Zr  Zr188  1  0.728085  0.940180  0.633182  1
  Zr  Zr189  1  0.895114  0.862998  0.656793  1
  Zr  Zr190  1  0.561418  0.440180  0.633182  1
  Zr  Zr191  1  0.728448  0.362998  0.656793  1
  Zr  Zr192  1  0.894752  0.440180  0.633182  1
  Zr  Zr193  1  0.116757  0.421741  0.716181  1
  Zr  Zr194  1  0.284384  0.499051  0.695725  1
  Zr  Zr195  1  0.117717  0.999051  0.695725  1
  Zr  Zr196  1  0.450090  0.421741  0.716181  1
  Zr  Zr197  1  0.617717  0.499051  0.695725  1
  Zr  Zr198  1  0.283424  0.921741  0.716181  1
  Zr  Zr199  1  0.451050  0.999051  0.695725  1
  Zr  Zr200  1  0.783424  0.421741  0.716181  1
  Zr  Zr201  1  0.951050  0.499051  0.695725  1
  Zr  Zr202  1  0.616757  0.921741  0.716181  1
  Zr  Zr203  1  0.784384  0.999051  0.695725  1
  Zr  Zr204  1  0.950090  0.921741  0.716181  1
  Zr  Zr205  1  0.063792  0.785799  0.683811  1
  Zr  Zr206  1  0.229444  0.710220  0.706157  1
  Zr  Zr207  1  0.062777  0.210220  0.706157  1
  Zr  Zr208  1  0.397125  0.785799  0.683811  1
  Zr  Zr209  1  0.562777  0.710220  0.706157  1
  Zr  Zr210  1  0.230458  0.285799  0.683811  1
  Zr  Zr211  1  0.396111  0.210220  0.706157  1
  Zr  Zr212  1  0.730458  0.785799  0.683811  1
  Zr  Zr213  1  0.896111  0.710220  0.706157  1
  Zr  Zr214  1  0.563792  0.285799  0.683811  1
  Zr  Zr215  1  0.729444  0.210220  0.706157  1
  Zr  Zr216  1  0.897125  0.285799  0.683811  1
