# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.68432547
_cell_length_b   14.10995516
_cell_length_c   47.07056003
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   53.75054191
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr168
_cell_volume   8936.37128926
_cell_formula_units_Z   168
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  0.574448  0.302217  0.298609  1
  Zr  Zr2  1  0.241115  0.302217  0.298609  1
  Zr  Zr3  1  0.642080  0.833755  0.284526  1
  Zr  Zr4  1  0.907781  0.302217  0.298609  1
  Zr  Zr5  1  0.308747  0.833755  0.284526  1
  Zr  Zr6  1  0.975413  0.833755  0.284526  1
  Zr  Zr7  1  0.426927  0.038111  0.305542  1
  Zr  Zr8  1  0.093593  0.038111  0.305542  1
  Zr  Zr9  1  0.495581  0.568005  0.291158  1
  Zr  Zr10  1  0.760260  0.038111  0.305542  1
  Zr  Zr11  1  0.162248  0.568005  0.291158  1
  Zr  Zr12  1  0.828914  0.568005  0.291158  1
  Zr  Zr13  1  0.437482  0.243475  0.328478  1
  Zr  Zr14  1  0.104148  0.243475  0.328478  1
  Zr  Zr15  1  0.506251  0.772626  0.313089  1
  Zr  Zr16  1  0.770815  0.243475  0.328478  1
  Zr  Zr17  1  0.172917  0.772626  0.313089  1
  Zr  Zr18  1  0.839584  0.772626  0.313089  1
  Zr  Zr19  1  0.289912  0.980735  0.337081  1
  Zr  Zr20  1  0.956578  0.980735  0.337081  1
  Zr  Zr21  1  0.359432  0.507445  0.320708  1
  Zr  Zr22  1  0.623245  0.980735  0.337081  1
  Zr  Zr23  1  0.026098  0.507445  0.320708  1
  Zr  Zr24  1  0.692765  0.507445  0.320708  1
  Zr  Zr25  1  0.300763  0.183997  0.360415  1
  Zr  Zr26  1  0.967429  0.183997  0.360415  1
  Zr  Zr27  1  0.368283  0.714470  0.345313  1
  Zr  Zr28  1  0.634096  0.183997  0.360415  1
  Zr  Zr29  1  0.034950  0.714470  0.345313  1
  Zr  Zr30  1  0.701616  0.714470  0.345313  1
  Zr  Zr31  1  0.153964  0.919006  0.368270  1
  Zr  Zr32  1  0.820631  0.919006  0.368270  1
  Zr  Zr33  1  0.222347  0.449289  0.352853  1
  Zr  Zr34  1  0.487297  0.919006  0.368270  1
  Zr  Zr35  1  0.889014  0.449289  0.352853  1
  Zr  Zr36  1  0.555681  0.449289  0.352853  1
  Zr  Zr37  1  0.163809  0.124228  0.391803  1
  Zr  Zr38  1  0.830475  0.124228  0.391803  1
  Zr  Zr39  1  0.232387  0.653708  0.376214  1
  Zr  Zr40  1  0.497142  0.124228  0.391803  1
  Zr  Zr41  1  0.899054  0.653708  0.376214  1
  Zr  Zr42  1  0.565720  0.653708  0.376214  1
  Zr  Zr43  1  0.017306  0.859283  0.399804  1
  Zr  Zr44  1  0.683973  0.859283  0.399804  1
  Zr  Zr45  1  0.085752  0.388842  0.383907  1
  Zr  Zr46  1  0.350639  0.859283  0.399804  1
  Zr  Zr47  1  0.752419  0.388842  0.383907  1
  Zr  Zr48  1  0.419086  0.388842  0.383907  1
  Zr  Zr49  1  0.027115  0.064414  0.423059  1
  Zr  Zr50  1  0.693781  0.064414  0.423059  1
  Zr  Zr51  1  0.095471  0.594152  0.407560  1
  Zr  Zr52  1  0.360448  0.064414  0.423059  1
  Zr  Zr53  1  0.762138  0.594152  0.407560  1
  Zr  Zr54  1  0.428804  0.594152  0.407560  1
  Zr  Zr55  1  0.880531  0.799393  0.430919  1
  Zr  Zr56  1  0.547198  0.799393  0.430919  1
  Zr  Zr57  1  0.948868  0.329233  0.415261  1
  Zr  Zr58  1  0.213865  0.799393  0.430919  1
  Zr  Zr59  1  0.615534  0.329233  0.415261  1
  Zr  Zr60  1  0.282201  0.329233  0.415261  1
  Zr  Zr61  1  0.890333  0.004595  0.454444  1
  Zr  Zr62  1  0.556999  0.004595  0.454444  1
  Zr  Zr63  1  0.958789  0.534289  0.438764  1
  Zr  Zr64  1  0.223666  0.004595  0.454444  1
  Zr  Zr65  1  0.625455  0.534289  0.438764  1
  Zr  Zr66  1  0.292122  0.534289  0.438764  1
  Zr  Zr67  1  0.743781  0.739546  0.462286  1
  Zr  Zr68  1  0.410448  0.739546  0.462286  1
  Zr  Zr69  1  0.812106  0.269456  0.446567  1
  Zr  Zr70  1  0.077115  0.739546  0.462286  1
  Zr  Zr71  1  0.478772  0.269456  0.446567  1
  Zr  Zr72  1  0.145439  0.269456  0.446567  1
  Zr  Zr73  1  0.753627  0.944693  0.485701  1
  Zr  Zr74  1  0.420293  0.944693  0.485701  1
  Zr  Zr75  1  0.822010  0.474544  0.470077  1
  Zr  Zr76  1  0.086960  0.944693  0.485701  1
  Zr  Zr77  1  0.488676  0.474544  0.470077  1
  Zr  Zr78  1  0.155343  0.474544  0.470077  1
  Zr  Zr79  1  0.607001  0.679755  0.493540  1
  Zr  Zr80  1  0.273668  0.679755  0.493540  1
  Zr  Zr81  1  0.675351  0.209633  0.477869  1
  Zr  Zr82  1  0.940334  0.679755  0.493540  1
  Zr  Zr83  1  0.342018  0.209633  0.477869  1
  Zr  Zr84  1  0.008684  0.209633  0.477869  1
  Zr  Zr85  1  0.616870  0.884910  0.517037  1
  Zr  Zr86  1  0.283536  0.884910  0.517037  1
  Zr  Zr87  1  0.685220  0.414788  0.501367  1
  Zr  Zr88  1  0.950203  0.884910  0.517037  1
  Zr  Zr89  1  0.351887  0.414788  0.501367  1
  Zr  Zr90  1  0.018553  0.414788  0.501367  1
  Zr  Zr91  1  0.470211  0.619999  0.524830  1
  Zr  Zr92  1  0.136878  0.619999  0.524830  1
  Zr  Zr93  1  0.538594  0.149850  0.509205  1
  Zr  Zr94  1  0.803544  0.619999  0.524830  1
  Zr  Zr95  1  0.205261  0.149850  0.509205  1
  Zr  Zr96  1  0.871927  0.149850  0.509205  1
  Zr  Zr97  1  0.480115  0.825086  0.548339  1
  Zr  Zr98  1  0.146782  0.825086  0.548339  1
  Zr  Zr99  1  0.548439  0.354997  0.532621  1
  Zr  Zr100  1  0.813448  0.825086  0.548339  1
  Zr  Zr101  1  0.215106  0.354997  0.532621  1
  Zr  Zr102  1  0.881773  0.354997  0.532621  1
  Zr  Zr103  1  0.333432  0.560254  0.556143  1
  Zr  Zr104  1  1.000099  0.560254  0.556143  1
  Zr  Zr105  1  0.401888  0.089947  0.540462  1
  Zr  Zr106  1  0.666765  0.560254  0.556143  1
  Zr  Zr107  1  0.068555  0.089947  0.540462  1
  Zr  Zr108  1  0.735221  0.089947  0.540462  1
  Zr  Zr109  1  0.343353  0.765310  0.579645  1
  Zr  Zr110  1  0.010020  0.765310  0.579645  1
  Zr  Zr111  1  0.411689  0.295150  0.563988  1
  Zr  Zr112  1  0.676686  0.765310  0.579645  1
  Zr  Zr113  1  0.078356  0.295150  0.563988  1
  Zr  Zr114  1  0.745023  0.295150  0.563988  1
  Zr  Zr115  1  0.196750  0.500391  0.587346  1
  Zr  Zr116  1  0.863416  0.500391  0.587346  1
  Zr  Zr117  1  0.265106  0.030128  0.571847  1
  Zr  Zr118  1  0.530083  0.500391  0.587346  1
  Zr  Zr119  1  0.931773  0.030128  0.571847  1
  Zr  Zr120  1  0.598439  0.030128  0.571847  1
  Zr  Zr121  1  0.206468  0.705701  0.611000  1
  Zr  Zr122  1  0.873135  0.705701  0.611000  1
  Zr  Zr123  1  0.274915  0.235260  0.595102  1
  Zr  Zr124  1  0.539802  0.705701  0.611000  1
  Zr  Zr125  1  0.941582  0.235260  0.595102  1
  Zr  Zr126  1  0.608248  0.235260  0.595102  1
  Zr  Zr127  1  0.059834  0.440835  0.618692  1
  Zr  Zr128  1  0.726500  0.440835  0.618692  1
  Zr  Zr129  1  0.128412  0.970315  0.603103  1
  Zr  Zr130  1  0.393167  0.440835  0.618692  1
  Zr  Zr131  1  0.795079  0.970315  0.603103  1
  Zr  Zr132  1  0.461745  0.970315  0.603103  1
  Zr  Zr133  1  0.069873  0.645254  0.642054  1
  Zr  Zr134  1  0.736540  0.645254  0.642054  1
  Zr  Zr135  1  0.138257  0.175537  0.626636  1
  Zr  Zr136  1  0.403207  0.645254  0.642054  1
  Zr  Zr137  1  0.804923  0.175537  0.626636  1
  Zr  Zr138  1  0.471590  0.175537  0.626636  1
  Zr  Zr139  1  0.923938  0.380073  0.649594  1
  Zr  Zr140  1  0.590604  0.380073  0.649594  1
  Zr  Zr141  1  0.991458  0.910546  0.634491  1
  Zr  Zr142  1  0.257271  0.380073  0.649594  1
  Zr  Zr143  1  0.658125  0.910546  0.634491  1
  Zr  Zr144  1  0.324791  0.910546  0.634491  1
  Zr  Zr145  1  0.932789  0.587098  0.674198  1
  Zr  Zr146  1  0.599456  0.587098  0.674198  1
  Zr  Zr147  1  0.002309  0.113808  0.657825  1
  Zr  Zr148  1  0.266122  0.587098  0.674198  1
  Zr  Zr149  1  0.668976  0.113808  0.657825  1
  Zr  Zr150  1  0.335642  0.113808  0.657825  1
  Zr  Zr151  1  0.785970  0.321917  0.681818  1
  Zr  Zr152  1  0.452637  0.321917  0.681818  1
  Zr  Zr153  1  0.854739  0.851068  0.666429  1
  Zr  Zr154  1  0.119303  0.321917  0.681818  1
  Zr  Zr155  1  0.521406  0.851068  0.666429  1
  Zr  Zr156  1  0.188072  0.851068  0.666429  1
  Zr  Zr157  1  0.796640  0.526537  0.703748  1
  Zr  Zr158  1  0.463306  0.526537  0.703748  1
  Zr  Zr159  1  0.865294  0.056431  0.689364  1
  Zr  Zr160  1  0.129973  0.526537  0.703748  1
  Zr  Zr161  1  0.531961  0.056431  0.689364  1
  Zr  Zr162  1  0.198628  0.056431  0.689364  1
  Zr  Zr163  1  0.650141  0.260788  0.710381  1
  Zr  Zr164  1  0.316807  0.260788  0.710381  1
  Zr  Zr165  1  0.717773  0.792326  0.696297  1
  Zr  Zr166  1  0.983474  0.260788  0.710381  1
  Zr  Zr167  1  0.384440  0.792326  0.696297  1
  Zr  Zr168  1  0.051106  0.792326  0.696297  1
