# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   23.15497849
_cell_length_b   16.88184721
_cell_length_c   46.71678860
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   74.69587977
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr324
_cell_volume   17613.9544328
_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  0.410934  0.667691  0.290419  1
  Zr  Zr2  1  0.910934  0.667691  0.290419  1
  Zr  Zr3  1  0.048001  0.659594  0.304111  1
  Zr  Zr4  1  0.244268  0.334358  0.290419  1
  Zr  Zr5  1  0.184892  0.647135  0.319666  1
  Zr  Zr6  1  0.381334  0.326261  0.304111  1
  Zr  Zr7  1  0.548001  0.659594  0.304111  1
  Zr  Zr8  1  0.744268  0.334358  0.290419  1
  Zr  Zr9  1  0.684892  0.647135  0.319666  1
  Zr  Zr10  1  0.881334  0.326261  0.304111  1
  Zr  Zr11  1  0.077601  1.001024  0.290419  1
  Zr  Zr12  1  0.018225  0.313802  0.319666  1
  Zr  Zr13  1  0.214667  0.992928  0.304111  1
  Zr  Zr14  1  0.351558  0.980468  0.319666  1
  Zr  Zr15  1  0.577601  1.001024  0.290419  1
  Zr  Zr16  1  0.518225  0.313802  0.319666  1
  Zr  Zr17  1  0.714667  0.992928  0.304111  1
  Zr  Zr18  1  0.851558  0.980468  0.319666  1
  Zr  Zr19  1  0.274100  0.469244  0.330036  1
  Zr  Zr20  1  0.774100  0.469244  0.330036  1
  Zr  Zr21  1  1.000480  0.496595  0.300047  1
  Zr  Zr22  1  0.107433  0.135911  0.330036  1
  Zr  Zr23  1  0.137492  0.481849  0.314082  1
  Zr  Zr24  1  0.333813  0.163262  0.300047  1
  Zr  Zr25  1  0.500480  0.496595  0.300047  1
  Zr  Zr26  1  0.607433  0.135911  0.330036  1
  Zr  Zr27  1  0.637492  0.481849  0.314082  1
  Zr  Zr28  1  0.833813  0.163262  0.300047  1
  Zr  Zr29  1  0.940766  0.802577  0.330036  1
  Zr  Zr30  1  0.970826  0.148516  0.314082  1
  Zr  Zr31  1  0.167146  0.829928  0.300047  1
  Zr  Zr32  1  0.304159  0.815183  0.314082  1
  Zr  Zr33  1  0.440766  0.802577  0.330036  1
  Zr  Zr34  1  0.470826  0.148516  0.314082  1
  Zr  Zr35  1  0.667146  0.829928  0.300047  1
  Zr  Zr36  1  0.804159  0.815183  0.314082  1
  Zr  Zr37  1  0.321910  0.633325  0.334842  1
  Zr  Zr38  1  0.821910  0.633325  0.334842  1
  Zr  Zr39  1  0.960211  0.620284  0.351773  1
  Zr  Zr40  1  0.155244  0.299992  0.334842  1
  Zr  Zr41  1  0.097069  0.605665  0.366730  1
  Zr  Zr42  1  0.293544  0.286951  0.351773  1
  Zr  Zr43  1  0.460211  0.620284  0.351773  1
  Zr  Zr44  1  0.655244  0.299992  0.334842  1
  Zr  Zr45  1  0.597069  0.605665  0.366730  1
  Zr  Zr46  1  0.793544  0.286951  0.351773  1
  Zr  Zr47  1  0.988577  0.966659  0.334842  1
  Zr  Zr48  1  0.930402  0.272332  0.366730  1
  Zr  Zr49  1  0.126878  0.953618  0.351773  1
  Zr  Zr50  1  0.263736  0.938998  0.366730  1
  Zr  Zr51  1  0.488577  0.966659  0.334842  1
  Zr  Zr52  1  0.430402  0.272332  0.366730  1
  Zr  Zr53  1  0.626878  0.953618  0.351773  1
  Zr  Zr54  1  0.763736  0.938998  0.366730  1
  Zr  Zr55  1  0.187185  0.429566  0.377856  1
  Zr  Zr56  1  0.687185  0.429566  0.377856  1
  Zr  Zr57  1  0.911353  0.458902  0.346078  1
  Zr  Zr58  1  0.020518  0.096233  0.377856  1
  Zr  Zr59  1  0.049217  0.444270  0.362821  1
  Zr  Zr60  1  0.244686  0.125568  0.346078  1
  Zr  Zr61  1  0.411353  0.458902  0.346078  1
  Zr  Zr62  1  0.520518  0.096233  0.377856  1
  Zr  Zr63  1  0.549217  0.444270  0.362821  1
  Zr  Zr64  1  0.744686  0.125568  0.346078  1
  Zr  Zr65  1  0.853851  0.762900  0.377856  1
  Zr  Zr66  1  0.882551  0.110937  0.362821  1
  Zr  Zr67  1  0.078019  0.792235  0.346078  1
  Zr  Zr68  1  0.215884  0.777604  0.362821  1
  Zr  Zr69  1  0.353851  0.762900  0.377856  1
  Zr  Zr70  1  0.382551  0.110937  0.362821  1
  Zr  Zr71  1  0.578019  0.792235  0.346078  1
  Zr  Zr72  1  0.715884  0.777604  0.362821  1
  Zr  Zr73  1  0.234380  0.591663  0.382840  1
  Zr  Zr74  1  0.734380  0.591663  0.382840  1
  Zr  Zr75  1  0.871192  0.578785  0.399236  1
  Zr  Zr76  1  0.067713  0.258329  0.382840  1
  Zr  Zr77  1  0.008417  0.565565  0.415262  1
  Zr  Zr78  1  0.204525  0.245452  0.399236  1
  Zr  Zr79  1  0.371192  0.578785  0.399236  1
  Zr  Zr80  1  0.567713  0.258329  0.382840  1
  Zr  Zr81  1  0.508417  0.565565  0.415262  1
  Zr  Zr82  1  0.704525  0.245452  0.399236  1
  Zr  Zr83  1  0.901046  0.924996  0.382840  1
  Zr  Zr84  1  0.841750  0.232232  0.415262  1
  Zr  Zr85  1  0.037859  0.912118  0.399236  1
  Zr  Zr86  1  0.175083  0.898899  0.415262  1
  Zr  Zr87  1  0.401046  0.924996  0.382840  1
  Zr  Zr88  1  0.341750  0.232232  0.415262  1
  Zr  Zr89  1  0.537859  0.912118  0.399236  1
  Zr  Zr90  1  0.675083  0.898899  0.415262  1
  Zr  Zr91  1  0.099358  0.389206  0.425856  1
  Zr  Zr92  1  0.599358  0.389206  0.425856  1
  Zr  Zr93  1  0.825120  0.416502  0.393997  1
  Zr  Zr94  1  0.932692  0.055873  0.425856  1
  Zr  Zr95  1  0.962150  0.402580  0.409945  1
  Zr  Zr96  1  0.158453  0.083169  0.393997  1
  Zr  Zr97  1  0.325120  0.416502  0.393997  1
  Zr  Zr98  1  0.432692  0.055873  0.425856  1
  Zr  Zr99  1  0.462150  0.402580  0.409945  1
  Zr  Zr100  1  0.658453  0.083169  0.393997  1
  Zr  Zr101  1  0.766025  0.722540  0.425856  1
  Zr  Zr102  1  0.795483  0.069247  0.409945  1
  Zr  Zr103  1  0.991786  0.749836  0.393997  1
  Zr  Zr104  1  0.128816  0.735913  0.409945  1
  Zr  Zr105  1  0.266025  0.722540  0.425856  1
  Zr  Zr106  1  0.295483  0.069247  0.409945  1
  Zr  Zr107  1  0.491786  0.749836  0.393997  1
  Zr  Zr108  1  0.628816  0.735913  0.409945  1
  Zr  Zr109  1  0.145533  0.551708  0.430777  1
  Zr  Zr110  1  0.645533  0.551708  0.430777  1
  Zr  Zr111  1  0.782656  0.538245  0.446839  1
  Zr  Zr112  1  0.978867  0.218374  0.430777  1
  Zr  Zr113  1  0.919930  0.524746  0.462816  1
  Zr  Zr114  1  0.115989  0.204912  0.446839  1
  Zr  Zr115  1  0.282656  0.538245  0.446839  1
  Zr  Zr116  1  0.478867  0.218374  0.430777  1
  Zr  Zr117  1  0.419930  0.524746  0.462816  1
  Zr  Zr118  1  0.615989  0.204912  0.446839  1
  Zr  Zr119  1  0.812200  0.885041  0.430777  1
  Zr  Zr120  1  0.753263  0.191413  0.462816  1
  Zr  Zr121  1  0.949322  0.871579  0.446839  1
  Zr  Zr122  1  0.086597  0.858080  0.462816  1
  Zr  Zr123  1  0.312200  0.885041  0.430777  1
  Zr  Zr124  1  0.253263  0.191413  0.462816  1
  Zr  Zr125  1  0.449322  0.871579  0.446839  1
  Zr  Zr126  1  0.586597  0.858080  0.462816  1
  Zr  Zr127  1  0.011088  0.348866  0.473593  1
  Zr  Zr128  1  0.511088  0.348866  0.473593  1
  Zr  Zr129  1  0.736601  0.376114  0.441679  1
  Zr  Zr130  1  0.844421  0.015533  0.473593  1
  Zr  Zr131  1  0.873895  0.362583  0.457730  1
  Zr  Zr132  1  0.069934  0.042781  0.441679  1
  Zr  Zr133  1  0.236601  0.376114  0.441679  1
  Zr  Zr134  1  0.344421  0.015533  0.473593  1
  Zr  Zr135  1  0.373895  0.362583  0.457730  1
  Zr  Zr136  1  0.569934  0.042781  0.441679  1
  Zr  Zr137  1  0.677755  0.682199  0.473593  1
  Zr  Zr138  1  0.707228  0.029249  0.457730  1
  Zr  Zr139  1  0.903267  0.709447  0.441679  1
  Zr  Zr140  1  0.040561  0.695916  0.457730  1
  Zr  Zr141  1  0.177755  0.682199  0.473593  1
  Zr  Zr142  1  0.207228  0.029249  0.457730  1
  Zr  Zr143  1  0.403267  0.709447  0.441679  1
  Zr  Zr144  1  0.540561  0.695916  0.457730  1
  Zr  Zr145  1  0.057219  0.511212  0.478700  1
  Zr  Zr146  1  0.557219  0.511212  0.478700  1
  Zr  Zr147  1  0.694331  0.497759  0.494612  1
  Zr  Zr148  1  0.890553  0.177878  0.478700  1
  Zr  Zr149  1  0.831504  0.484363  0.510568  1
  Zr  Zr150  1  0.027664  0.164426  0.494612  1
  Zr  Zr151  1  0.194331  0.497759  0.494612  1
  Zr  Zr152  1  0.390553  0.177878  0.478700  1
  Zr  Zr153  1  0.331504  0.484363  0.510568  1
  Zr  Zr154  1  0.527664  0.164426  0.494612  1
  Zr  Zr155  1  0.723886  0.844545  0.478700  1
  Zr  Zr156  1  0.664837  0.151030  0.510568  1
  Zr  Zr157  1  0.860998  0.831093  0.494612  1
  Zr  Zr158  1  0.998170  0.817697  0.510568  1
  Zr  Zr159  1  0.223886  0.844545  0.478700  1
  Zr  Zr160  1  0.164837  0.151030  0.510568  1
  Zr  Zr161  1  0.360998  0.831093  0.494612  1
  Zr  Zr162  1  0.498170  0.817697  0.510568  1
  Zr  Zr163  1  0.922647  0.308515  0.521324  1
  Zr  Zr164  1  0.422647  0.308515  0.521324  1
  Zr  Zr165  1  0.648362  0.335363  0.489456  1
  Zr  Zr166  1  0.755980  0.975182  0.521324  1
  Zr  Zr167  1  0.785535  0.321967  0.505412  1
  Zr  Zr168  1  0.981696  0.002030  0.489456  1
  Zr  Zr169  1  0.148362  0.335363  0.489456  1
  Zr  Zr170  1  0.255980  0.975182  0.521324  1
  Zr  Zr171  1  0.285535  0.321967  0.505412  1
  Zr  Zr172  1  0.481696  0.002030  0.489456  1
  Zr  Zr173  1  0.589313  0.641848  0.521324  1
  Zr  Zr174  1  0.618868  0.988634  0.505412  1
  Zr  Zr175  1  0.815029  0.668696  0.489456  1
  Zr  Zr176  1  0.952202  0.655301  0.505412  1
  Zr  Zr177  1  0.089313  0.641848  0.521324  1
  Zr  Zr178  1  0.118868  0.988634  0.505412  1
  Zr  Zr179  1  0.315029  0.668696  0.489456  1
  Zr  Zr180  1  0.452202  0.655301  0.505412  1
  Zr  Zr181  1  0.968778  0.470861  0.526431  1
  Zr  Zr182  1  0.468778  0.470861  0.526431  1
  Zr  Zr183  1  0.605971  0.457144  0.542294  1
  Zr  Zr184  1  0.802111  0.137527  0.526431  1
  Zr  Zr185  1  0.743265  0.443613  0.558346  1
  Zr  Zr186  1  0.939305  0.123811  0.542294  1
  Zr  Zr187  1  0.105971  0.457144  0.542294  1
  Zr  Zr188  1  0.302111  0.137527  0.526431  1
  Zr  Zr189  1  0.243265  0.443613  0.558346  1
  Zr  Zr190  1  0.439305  0.123811  0.542294  1
  Zr  Zr191  1  0.635445  0.804194  0.526431  1
  Zr  Zr192  1  0.576599  0.110279  0.558346  1
  Zr  Zr193  1  0.772638  0.790477  0.542294  1
  Zr  Zr194  1  0.909932  0.776946  0.558346  1
  Zr  Zr195  1  0.135445  0.804194  0.526431  1
  Zr  Zr196  1  0.076599  0.110279  0.558346  1
  Zr  Zr197  1  0.272638  0.790477  0.542294  1
  Zr  Zr198  1  0.409932  0.776946  0.558346  1
  Zr  Zr199  1  0.834333  0.268019  0.569248  1
  Zr  Zr200  1  0.334333  0.268019  0.569248  1
  Zr  Zr201  1  0.559936  0.294980  0.537208  1
  Zr  Zr202  1  0.667666  0.934685  0.569248  1
  Zr  Zr203  1  0.697210  0.281481  0.553185  1
  Zr  Zr204  1  0.893269  0.961647  0.537208  1
  Zr  Zr205  1  0.059936  0.294980  0.537208  1
  Zr  Zr206  1  0.167666  0.934685  0.569248  1
  Zr  Zr207  1  0.197210  0.281481  0.553185  1
  Zr  Zr208  1  0.393269  0.961647  0.537208  1
  Zr  Zr209  1  0.500999  0.601352  0.569248  1
  Zr  Zr210  1  0.530543  0.948148  0.553185  1
  Zr  Zr211  1  0.726602  0.628314  0.537208  1
  Zr  Zr212  1  0.863877  0.614814  0.553185  1
  Zr  Zr213  1  1.000999  0.601352  0.569248  1
  Zr  Zr214  1  0.030543  0.948148  0.553185  1
  Zr  Zr215  1  0.226602  0.628314  0.537208  1
  Zr  Zr216  1  0.363877  0.614814  0.553185  1
  Zr  Zr217  1  0.880508  0.430520  0.574168  1
  Zr  Zr218  1  0.380508  0.430520  0.574168  1
  Zr  Zr219  1  0.517716  0.417147  0.590079  1
  Zr  Zr220  1  0.713841  0.097187  0.574168  1
  Zr  Zr221  1  0.654746  0.403224  0.606027  1
  Zr  Zr222  1  0.851050  0.083813  0.590079  1
  Zr  Zr223  1  0.017716  0.417147  0.590079  1
  Zr  Zr224  1  0.213841  0.097187  0.574168  1
  Zr  Zr225  1  0.154746  0.403224  0.606027  1
  Zr  Zr226  1  0.351050  0.083813  0.590079  1
  Zr  Zr227  1  0.547174  0.763854  0.574168  1
  Zr  Zr228  1  0.488080  0.069891  0.606027  1
  Zr  Zr229  1  0.684383  0.750480  0.590079  1
  Zr  Zr230  1  0.821413  0.736558  0.606027  1
  Zr  Zr231  1  0.047174  0.763854  0.574168  1
  Zr  Zr232  1  0.988080  0.069891  0.606027  1
  Zr  Zr233  1  0.184383  0.750480  0.590079  1
  Zr  Zr234  1  0.321413  0.736558  0.606027  1
  Zr  Zr235  1  0.745486  0.228064  0.617184  1
  Zr  Zr236  1  0.245486  0.228064  0.617184  1
  Zr  Zr237  1  0.471449  0.254161  0.584762  1
  Zr  Zr238  1  0.578820  0.894731  0.617184  1
  Zr  Zr239  1  0.608674  0.240942  0.600789  1
  Zr  Zr240  1  0.804783  0.920828  0.584762  1
  Zr  Zr241  1  0.971449  0.254161  0.584762  1
  Zr  Zr242  1  0.078820  0.894731  0.617184  1
  Zr  Zr243  1  0.108674  0.240942  0.600789  1
  Zr  Zr244  1  0.304783  0.920828  0.584762  1
  Zr  Zr245  1  0.412153  0.561397  0.617184  1
  Zr  Zr246  1  0.442007  0.907608  0.600789  1
  Zr  Zr247  1  0.638116  0.587495  0.584762  1
  Zr  Zr248  1  0.775341  0.574275  0.600789  1
  Zr  Zr249  1  0.912153  0.561397  0.617184  1
  Zr  Zr250  1  0.942007  0.907608  0.600789  1
  Zr  Zr251  1  0.138116  0.587495  0.584762  1
  Zr  Zr252  1  0.275341  0.574275  0.600789  1
  Zr  Zr253  1  0.792681  0.390160  0.622169  1
  Zr  Zr254  1  0.292681  0.390160  0.622169  1
  Zr  Zr255  1  0.430649  0.375456  0.637203  1
  Zr  Zr256  1  0.626015  0.056827  0.622169  1
  Zr  Zr257  1  0.568513  0.360825  0.653947  1
  Zr  Zr258  1  0.763982  0.042123  0.637203  1
  Zr  Zr259  1  0.930649  0.375456  0.637203  1
  Zr  Zr260  1  0.126015  0.056827  0.622169  1
  Zr  Zr261  1  0.068513  0.360825  0.653947  1
  Zr  Zr262  1  0.263982  0.042123  0.637203  1
  Zr  Zr263  1  0.459348  0.723494  0.622169  1
  Zr  Zr264  1  0.401847  0.027492  0.653947  1
  Zr  Zr265  1  0.597315  0.708790  0.637203  1
  Zr  Zr266  1  0.735180  0.694158  0.653947  1
  Zr  Zr267  1  0.959348  0.723494  0.622169  1
  Zr  Zr268  1  0.901847  0.027492  0.653947  1
  Zr  Zr269  1  0.097315  0.708790  0.637203  1
  Zr  Zr270  1  0.235180  0.694158  0.653947  1
  Zr  Zr271  1  0.657956  0.186401  0.665182  1
  Zr  Zr272  1  0.157956  0.186401  0.665182  1
  Zr  Zr273  1  0.382797  0.214062  0.633294  1
  Zr  Zr274  1  0.491289  0.853068  0.665182  1
  Zr  Zr275  1  0.519655  0.199442  0.648252  1
  Zr  Zr276  1  0.716130  0.880728  0.633294  1
  Zr  Zr277  1  0.882797  0.214062  0.633294  1
  Zr  Zr278  1  0.991289  0.853068  0.665182  1
  Zr  Zr279  1  0.019655  0.199442  0.648252  1
  Zr  Zr280  1  0.216130  0.880728  0.633294  1
  Zr  Zr281  1  0.324622  0.519735  0.665182  1
  Zr  Zr282  1  0.352988  0.866109  0.648252  1
  Zr  Zr283  1  0.549464  0.547395  0.633294  1
  Zr  Zr284  1  0.686322  0.532776  0.648252  1
  Zr  Zr285  1  0.824622  0.519735  0.665182  1
  Zr  Zr286  1  0.852988  0.866109  0.648252  1
  Zr  Zr287  1  0.049464  0.547395  0.633294  1
  Zr  Zr288  1  0.186322  0.532776  0.648252  1
  Zr  Zr289  1  0.705766  0.350483  0.669988  1
  Zr  Zr290  1  0.205766  0.350483  0.669988  1
  Zr  Zr291  1  0.342374  0.337877  0.685943  1
  Zr  Zr292  1  0.539100  0.017149  0.669988  1
  Zr  Zr293  1  0.479386  0.323132  0.699977  1
  Zr  Zr294  1  0.675707  0.004544  0.685943  1
  Zr  Zr295  1  0.842374  0.337877  0.685943  1
  Zr  Zr296  1  0.039100  0.017149  0.669988  1
  Zr  Zr297  1  0.979386  0.323132  0.699977  1
  Zr  Zr298  1  0.175707  0.004544  0.685943  1
  Zr  Zr299  1  0.372433  0.683816  0.669988  1
  Zr  Zr300  1  0.312719  0.989798  0.699977  1
  Zr  Zr301  1  0.509040  0.671211  0.685943  1
  Zr  Zr302  1  0.646053  0.656465  0.699977  1
  Zr  Zr303  1  0.872433  0.683816  0.669988  1
  Zr  Zr304  1  0.812719  0.989798  0.699977  1
  Zr  Zr305  1  0.009040  0.671211  0.685943  1
  Zr  Zr306  1  0.146053  0.656465  0.699977  1
  Zr  Zr307  1  0.568932  0.152036  0.709605  1
  Zr  Zr308  1  0.068932  0.152036  0.709605  1
  Zr  Zr309  1  0.294974  0.172592  0.680358  1
  Zr  Zr310  1  0.402265  0.818702  0.709605  1
  Zr  Zr311  1  0.431865  0.160132  0.695913  1
  Zr  Zr312  1  0.628308  0.839258  0.680358  1
  Zr  Zr313  1  0.794974  0.172592  0.680358  1
  Zr  Zr314  1  0.902265  0.818702  0.709605  1
  Zr  Zr315  1  0.931865  0.160132  0.695913  1
  Zr  Zr316  1  0.128308  0.839258  0.680358  1
  Zr  Zr317  1  0.235598  0.485369  0.709605  1
  Zr  Zr318  1  0.265199  0.826799  0.695913  1
  Zr  Zr319  1  0.461641  0.505925  0.680358  1
  Zr  Zr320  1  0.598532  0.493466  0.695913  1
  Zr  Zr321  1  0.735598  0.485369  0.709605  1
  Zr  Zr322  1  0.765199  0.826799  0.695913  1
  Zr  Zr323  1  0.961641  0.505925  0.680358  1
  Zr  Zr324  1  0.098532  0.493466  0.695913  1
