# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.52998933
_cell_length_b   15.95130918
_cell_length_c   46.04927159
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   81.96456893
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr162
_cell_volume   8386.15625527
_cell_formula_units_Z   162
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  0.379244  0.780268  0.312264  1
  Zr  Zr2  1  0.712577  0.446934  0.312264  1
  Zr  Zr3  1  0.828865  0.793009  0.281558  1
  Zr  Zr4  1  0.045911  0.113601  0.312264  1
  Zr  Zr5  1  0.162198  0.459676  0.281558  1
  Zr  Zr6  1  0.104361  0.791924  0.296801  1
  Zr  Zr7  1  0.495531  0.126343  0.281558  1
  Zr  Zr8  1  0.437694  0.458590  0.296801  1
  Zr  Zr9  1  0.771027  0.125257  0.296801  1
  Zr  Zr10  1  0.246577  0.613895  0.315974  1
  Zr  Zr11  1  0.579910  0.280561  0.315974  1
  Zr  Zr12  1  0.703306  0.628744  0.285591  1
  Zr  Zr13  1  0.913244  0.947228  0.315974  1
  Zr  Zr14  1  0.036639  0.295411  0.285591  1
  Zr  Zr15  1  0.975380  0.620305  0.299317  1
  Zr  Zr16  1  0.369972  0.962078  0.285591  1
  Zr  Zr17  1  0.308713  0.286971  0.299317  1
  Zr  Zr18  1  0.642047  0.953638  0.299317  1
  Zr  Zr19  1  0.186742  0.759711  0.362713  1
  Zr  Zr20  1  0.520075  0.426378  0.362713  1
  Zr  Zr21  1  0.643500  0.777332  0.329947  1
  Zr  Zr22  1  0.853408  0.093044  0.362713  1
  Zr  Zr23  1  0.976833  0.443999  0.329947  1
  Zr  Zr24  1  0.915386  0.767394  0.345860  1
  Zr  Zr25  1  0.310167  0.110665  0.329947  1
  Zr  Zr26  1  0.248719  0.434060  0.345860  1
  Zr  Zr27  1  0.582053  0.100727  0.345860  1
  Zr  Zr28  1  0.061599  0.592289  0.366283  1
  Zr  Zr29  1  0.394932  0.258956  0.366283  1
  Zr  Zr30  1  0.518685  0.605519  0.333911  1
  Zr  Zr31  1  0.728265  0.925623  0.366283  1
  Zr  Zr32  1  0.852018  0.272185  0.333911  1
  Zr  Zr33  1  0.788232  0.601686  0.350248  1
  Zr  Zr34  1  0.185352  0.938852  0.333911  1
  Zr  Zr35  1  0.121565  0.268353  0.350248  1
  Zr  Zr36  1  0.454898  0.935019  0.350248  1
  Zr  Zr37  1  0.997170  0.738717  0.413145  1
  Zr  Zr38  1  0.330503  0.405384  0.413145  1
  Zr  Zr39  1  0.455962  0.753523  0.379845  1
  Zr  Zr40  1  0.663837  0.072051  0.413145  1
  Zr  Zr41  1  0.789295  0.420189  0.379845  1
  Zr  Zr42  1  0.726492  0.746508  0.396963  1
  Zr  Zr43  1  0.122628  0.086856  0.379845  1
  Zr  Zr44  1  0.059825  0.413175  0.396963  1
  Zr  Zr45  1  0.393158  0.079841  0.396963  1
  Zr  Zr46  1  0.873936  0.570888  0.416576  1
  Zr  Zr47  1  0.207269  0.237555  0.416576  1
  Zr  Zr48  1  0.332594  0.584529  0.383051  1
  Zr  Zr49  1  0.540602  0.904221  0.416576  1
  Zr  Zr50  1  0.665928  0.251195  0.383051  1
  Zr  Zr51  1  0.602898  0.577902  0.400321  1
  Zr  Zr52  1  0.999261  0.917862  0.383051  1
  Zr  Zr53  1  0.936231  0.244569  0.400321  1
  Zr  Zr54  1  0.269565  0.911235  0.400321  1
  Zr  Zr55  1  0.808739  0.717245  0.463496  1
  Zr  Zr56  1  0.142072  0.383911  0.463496  1
  Zr  Zr57  1  0.267579  0.731381  0.429919  1
  Zr  Zr58  1  0.475406  0.050578  0.463496  1
  Zr  Zr59  1  0.600912  0.398047  0.429919  1
  Zr  Zr60  1  0.537741  0.724615  0.446842  1
  Zr  Zr61  1  0.934246  0.064714  0.429919  1
  Zr  Zr62  1  0.871074  0.391281  0.446842  1
  Zr  Zr63  1  0.204408  0.057948  0.446842  1
  Zr  Zr64  1  0.685628  0.549226  0.466735  1
  Zr  Zr65  1  0.018962  0.215893  0.466735  1
  Zr  Zr66  1  0.144716  0.563676  0.433248  1
  Zr  Zr67  1  0.352295  0.882559  0.466735  1
  Zr  Zr68  1  0.478049  0.230343  0.433248  1
  Zr  Zr69  1  0.414959  0.556210  0.450016  1
  Zr  Zr70  1  0.811382  0.897010  0.433248  1
  Zr  Zr71  1  0.748292  0.222877  0.450016  1
  Zr  Zr72  1  0.081625  0.889543  0.450016  1
  Zr  Zr73  1  0.620230  0.695661  0.513600  1
  Zr  Zr74  1  0.953564  0.362327  0.513600  1
  Zr  Zr75  1  0.079309  0.709994  0.480089  1
  Zr  Zr76  1  0.286897  0.028994  0.513600  1
  Zr  Zr77  1  0.412642  0.376660  0.480089  1
  Zr  Zr78  1  0.349684  0.702795  0.496834  1
  Zr  Zr79  1  0.745976  0.043327  0.480089  1
  Zr  Zr80  1  0.683018  0.369461  0.496834  1
  Zr  Zr81  1  0.016351  0.036128  0.496834  1
  Zr  Zr82  1  0.497406  0.527595  0.516828  1
  Zr  Zr83  1  0.830739  0.194262  0.516828  1
  Zr  Zr84  1  0.956485  0.541928  0.483317  1
  Zr  Zr85  1  0.164073  0.860929  0.516828  1
  Zr  Zr86  1  0.289818  0.208595  0.483317  1
  Zr  Zr87  1  0.227031  0.534794  0.500083  1
  Zr  Zr88  1  0.623152  0.875261  0.483317  1
  Zr  Zr89  1  0.560364  0.201461  0.500083  1
  Zr  Zr90  1  0.893698  0.868127  0.500083  1
  Zr  Zr91  1  0.432000  0.673912  0.563669  1
  Zr  Zr92  1  0.765333  0.340579  0.563669  1
  Zr  Zr93  1  0.891087  0.688363  0.530181  1
  Zr  Zr94  1  0.098666  0.007246  0.563669  1
  Zr  Zr95  1  0.224420  0.355029  0.530181  1
  Zr  Zr96  1  0.161756  0.681379  0.546901  1
  Zr  Zr97  1  0.557754  0.021696  0.530181  1
  Zr  Zr98  1  0.495090  0.348045  0.546901  1
  Zr  Zr99  1  0.828423  0.014712  0.546901  1
  Zr  Zr100  1  0.309136  0.506208  0.566997  1
  Zr  Zr101  1  0.642469  0.172875  0.566997  1
  Zr  Zr102  1  0.767976  0.520344  0.533421  1
  Zr  Zr103  1  0.975803  0.839541  0.566997  1
  Zr  Zr104  1  0.101309  0.187011  0.533421  1
  Zr  Zr105  1  0.038974  0.512974  0.550074  1
  Zr  Zr106  1  0.434643  0.853678  0.533421  1
  Zr  Zr107  1  0.372308  0.179641  0.550074  1
  Zr  Zr108  1  0.705641  0.846307  0.550074  1
  Zr  Zr109  1  0.244121  0.653060  0.613865  1
  Zr  Zr110  1  0.577454  0.319727  0.613865  1
  Zr  Zr111  1  0.702779  0.666701  0.580341  1
  Zr  Zr112  1  0.910787  0.986393  0.613865  1
  Zr  Zr113  1  0.036113  0.333368  0.580341  1
  Zr  Zr114  1  0.973817  0.659687  0.596596  1
  Zr  Zr115  1  0.369446  1.000034  0.580341  1
  Zr  Zr116  1  0.307150  0.326353  0.596596  1
  Zr  Zr117  1  0.640484  0.993020  0.596596  1
  Zr  Zr118  1  0.120753  0.484066  0.617071  1
  Zr  Zr119  1  0.454087  0.150733  0.617071  1
  Zr  Zr120  1  0.579545  0.498871  0.583772  1
  Zr  Zr121  1  0.787420  0.817400  0.617071  1
  Zr  Zr122  1  0.912879  0.165538  0.583772  1
  Zr  Zr123  1  0.850224  0.491081  0.599954  1
  Zr  Zr124  1  0.246212  0.832205  0.583772  1
  Zr  Zr125  1  0.183557  0.157748  0.599954  1
  Zr  Zr126  1  0.516890  0.824414  0.599954  1
  Zr  Zr127  1  0.058030  0.632070  0.663005  1
  Zr  Zr128  1  0.391363  0.298737  0.663005  1
  Zr  Zr129  1  0.515116  0.645300  0.630633  1
  Zr  Zr130  1  0.724697  0.965403  0.663005  1
  Zr  Zr131  1  0.848450  0.311966  0.630633  1
  Zr  Zr132  1  0.788483  0.635903  0.646668  1
  Zr  Zr133  1  0.181783  0.978633  0.630633  1
  Zr  Zr134  1  0.121817  0.302570  0.646668  1
  Zr  Zr135  1  0.455150  0.969236  0.646668  1
  Zr  Zr136  1  0.933215  0.460257  0.666969  1
  Zr  Zr137  1  0.266548  0.126923  0.666969  1
  Zr  Zr138  1  0.389973  0.477878  0.634203  1
  Zr  Zr139  1  0.599882  0.793590  0.666969  1
  Zr  Zr140  1  0.723307  0.144545  0.634203  1
  Zr  Zr141  1  0.661329  0.470195  0.651056  1
  Zr  Zr142  1  0.056640  0.811211  0.634203  1
  Zr  Zr143  1  0.994662  0.136862  0.651056  1
  Zr  Zr144  1  0.327996  0.803528  0.651056  1
  Zr  Zr145  1  0.873410  0.608844  0.711325  1
  Zr  Zr146  1  0.206743  0.275511  0.711325  1
  Zr  Zr147  1  0.330138  0.623694  0.680943  1
  Zr  Zr148  1  0.540076  0.942178  0.711325  1
  Zr  Zr149  1  0.663471  0.290361  0.680943  1
  Zr  Zr150  1  0.601335  0.617284  0.697599  1
  Zr  Zr151  1  0.996805  0.957027  0.680943  1
  Zr  Zr152  1  0.934668  0.283951  0.697599  1
  Zr  Zr153  1  0.268002  0.950617  0.697599  1
  Zr  Zr154  1  0.747850  0.444580  0.715358  1
  Zr  Zr155  1  0.081184  0.111246  0.715358  1
  Zr  Zr156  1  0.197471  0.457321  0.684653  1
  Zr  Zr157  1  0.414517  0.777913  0.715358  1
  Zr  Zr158  1  0.530804  0.123988  0.684653  1
  Zr  Zr159  1  0.472354  0.445665  0.700116  1
  Zr  Zr160  1  0.864138  0.790654  0.684653  1
  Zr  Zr161  1  0.805688  0.112332  0.700116  1
  Zr  Zr162  1  0.139021  0.778999  0.700116  1
