# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   23.15729613
_cell_length_b   16.88741406
_cell_length_c   46.71256022
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   74.69588633
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr324
_cell_volume   17619.9319224
_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  0.410924  0.667509  0.290494  1
  Zr  Zr2  1  0.910924  0.667509  0.290494  1
  Zr  Zr3  1  0.047981  0.659392  0.304186  1
  Zr  Zr4  1  0.244257  0.334176  0.290494  1
  Zr  Zr5  1  0.184865  0.646975  0.319735  1
  Zr  Zr6  1  0.381314  0.326058  0.304186  1
  Zr  Zr7  1  0.547981  0.659392  0.304186  1
  Zr  Zr8  1  0.744257  0.334176  0.290494  1
  Zr  Zr9  1  0.684865  0.646975  0.319735  1
  Zr  Zr10  1  0.881314  0.326058  0.304186  1
  Zr  Zr11  1  0.077591  1.000842  0.290494  1
  Zr  Zr12  1  0.018198  0.313642  0.319735  1
  Zr  Zr13  1  0.214647  0.992725  0.304186  1
  Zr  Zr14  1  0.351532  0.980308  0.319735  1
  Zr  Zr15  1  0.577591  1.000842  0.290494  1
  Zr  Zr16  1  0.518198  0.313642  0.319735  1
  Zr  Zr17  1  0.714647  0.992725  0.304186  1
  Zr  Zr18  1  0.851532  0.980308  0.319735  1
  Zr  Zr19  1  0.274090  0.469085  0.330094  1
  Zr  Zr20  1  0.774090  0.469085  0.330094  1
  Zr  Zr21  1  1.000481  0.496429  0.300115  1
  Zr  Zr22  1  0.107423  0.135752  0.330094  1
  Zr  Zr23  1  0.137493  0.481684  0.314147  1
  Zr  Zr24  1  0.333814  0.163095  0.300115  1
  Zr  Zr25  1  0.500481  0.496429  0.300115  1
  Zr  Zr26  1  0.607423  0.135752  0.330094  1
  Zr  Zr27  1  0.637493  0.481684  0.314147  1
  Zr  Zr28  1  0.833814  0.163095  0.300115  1
  Zr  Zr29  1  0.940757  0.802418  0.330094  1
  Zr  Zr30  1  0.970826  0.148351  0.314147  1
  Zr  Zr31  1  0.167148  0.829762  0.300115  1
  Zr  Zr32  1  0.304160  0.815017  0.314147  1
  Zr  Zr33  1  0.440757  0.802418  0.330094  1
  Zr  Zr34  1  0.470826  0.148351  0.314147  1
  Zr  Zr35  1  0.667148  0.829762  0.300115  1
  Zr  Zr36  1  0.804160  0.815017  0.314147  1
  Zr  Zr37  1  0.321881  0.633172  0.334908  1
  Zr  Zr38  1  0.821881  0.633172  0.334908  1
  Zr  Zr39  1  0.960184  0.620118  0.351841  1
  Zr  Zr40  1  0.155214  0.299838  0.334908  1
  Zr  Zr41  1  0.097046  0.605496  0.366794  1
  Zr  Zr42  1  0.293518  0.286785  0.351841  1
  Zr  Zr43  1  0.460184  0.620118  0.351841  1
  Zr  Zr44  1  0.655214  0.299838  0.334908  1
  Zr  Zr45  1  0.597046  0.605496  0.366794  1
  Zr  Zr46  1  0.793518  0.286785  0.351841  1
  Zr  Zr47  1  0.988547  0.966505  0.334908  1
  Zr  Zr48  1  0.930379  0.272163  0.366794  1
  Zr  Zr49  1  0.126851  0.953452  0.351841  1
  Zr  Zr50  1  0.263713  0.938830  0.366794  1
  Zr  Zr51  1  0.488547  0.966505  0.334908  1
  Zr  Zr52  1  0.430379  0.272163  0.366794  1
  Zr  Zr53  1  0.626851  0.953452  0.351841  1
  Zr  Zr54  1  0.763713  0.938830  0.366794  1
  Zr  Zr55  1  0.187175  0.429407  0.377912  1
  Zr  Zr56  1  0.687175  0.429407  0.377912  1
  Zr  Zr57  1  0.911336  0.458743  0.346131  1
  Zr  Zr58  1  0.020509  0.096074  0.377912  1
  Zr  Zr59  1  0.049205  0.444114  0.362879  1
  Zr  Zr60  1  0.244669  0.125410  0.346131  1
  Zr  Zr61  1  0.411336  0.458743  0.346131  1
  Zr  Zr62  1  0.520509  0.096074  0.377912  1
  Zr  Zr63  1  0.549205  0.444114  0.362879  1
  Zr  Zr64  1  0.744669  0.125410  0.346131  1
  Zr  Zr65  1  0.853842  0.762741  0.377912  1
  Zr  Zr66  1  0.882538  0.110781  0.362879  1
  Zr  Zr67  1  0.078003  0.792077  0.346131  1
  Zr  Zr68  1  0.215872  0.777447  0.362879  1
  Zr  Zr69  1  0.353842  0.762741  0.377912  1
  Zr  Zr70  1  0.382538  0.110781  0.362879  1
  Zr  Zr71  1  0.578003  0.792077  0.346131  1
  Zr  Zr72  1  0.715872  0.777447  0.362879  1
  Zr  Zr73  1  0.234356  0.591496  0.382900  1
  Zr  Zr74  1  0.734356  0.591496  0.382900  1
  Zr  Zr75  1  0.871167  0.578617  0.399294  1
  Zr  Zr76  1  0.067689  0.258163  0.382900  1
  Zr  Zr77  1  0.008392  0.565399  0.415321  1
  Zr  Zr78  1  0.204500  0.245284  0.399294  1
  Zr  Zr79  1  0.371167  0.578617  0.399294  1
  Zr  Zr80  1  0.567689  0.258163  0.382900  1
  Zr  Zr81  1  0.508392  0.565399  0.415321  1
  Zr  Zr82  1  0.704500  0.245284  0.399294  1
  Zr  Zr83  1  0.901023  0.924830  0.382900  1
  Zr  Zr84  1  0.841726  0.232066  0.415321  1
  Zr  Zr85  1  0.037834  0.911951  0.399294  1
  Zr  Zr86  1  0.175059  0.898732  0.415321  1
  Zr  Zr87  1  0.401023  0.924830  0.382900  1
  Zr  Zr88  1  0.341726  0.232066  0.415321  1
  Zr  Zr89  1  0.537834  0.911951  0.399294  1
  Zr  Zr90  1  0.675059  0.898732  0.415321  1
  Zr  Zr91  1  0.099348  0.389045  0.425906  1
  Zr  Zr92  1  0.599348  0.389045  0.425906  1
  Zr  Zr93  1  0.825109  0.416342  0.394049  1
  Zr  Zr94  1  0.932681  0.055712  0.425906  1
  Zr  Zr95  1  0.962138  0.402420  0.409996  1
  Zr  Zr96  1  0.158443  0.083008  0.394049  1
  Zr  Zr97  1  0.325109  0.416342  0.394049  1
  Zr  Zr98  1  0.432681  0.055712  0.425906  1
  Zr  Zr99  1  0.462138  0.402420  0.409996  1
  Zr  Zr100  1  0.658443  0.083008  0.394049  1
  Zr  Zr101  1  0.766014  0.722378  0.425906  1
  Zr  Zr102  1  0.795472  0.069087  0.409996  1
  Zr  Zr103  1  0.991776  0.749675  0.394049  1
  Zr  Zr104  1  0.128805  0.735753  0.409996  1
  Zr  Zr105  1  0.266014  0.722378  0.425906  1
  Zr  Zr106  1  0.295472  0.069087  0.409996  1
  Zr  Zr107  1  0.491776  0.749675  0.394049  1
  Zr  Zr108  1  0.628805  0.735753  0.409996  1
  Zr  Zr109  1  0.145509  0.551543  0.430833  1
  Zr  Zr110  1  0.645509  0.551543  0.430833  1
  Zr  Zr111  1  0.782631  0.538079  0.446893  1
  Zr  Zr112  1  0.978842  0.218209  0.430833  1
  Zr  Zr113  1  0.919904  0.524579  0.462869  1
  Zr  Zr114  1  0.115964  0.204746  0.446893  1
  Zr  Zr115  1  0.282631  0.538079  0.446893  1
  Zr  Zr116  1  0.478842  0.218209  0.430833  1
  Zr  Zr117  1  0.419904  0.524579  0.462869  1
  Zr  Zr118  1  0.615964  0.204746  0.446893  1
  Zr  Zr119  1  0.812175  0.884876  0.430833  1
  Zr  Zr120  1  0.753238  0.191246  0.462869  1
  Zr  Zr121  1  0.949297  0.871412  0.446893  1
  Zr  Zr122  1  0.086571  0.857912  0.462869  1
  Zr  Zr123  1  0.312175  0.884876  0.430833  1
  Zr  Zr124  1  0.253238  0.191246  0.462869  1
  Zr  Zr125  1  0.449297  0.871412  0.446893  1
  Zr  Zr126  1  0.586571  0.857912  0.462869  1
  Zr  Zr127  1  0.011077  0.348705  0.473638  1
  Zr  Zr128  1  0.511077  0.348705  0.473638  1
  Zr  Zr129  1  0.736589  0.375952  0.441727  1
  Zr  Zr130  1  0.844410  0.015372  0.473638  1
  Zr  Zr131  1  0.873883  0.362422  0.457776  1
  Zr  Zr132  1  0.069923  0.042619  0.441727  1
  Zr  Zr133  1  0.236589  0.375952  0.441727  1
  Zr  Zr134  1  0.344410  0.015372  0.473638  1
  Zr  Zr135  1  0.373883  0.362422  0.457776  1
  Zr  Zr136  1  0.569923  0.042619  0.441727  1
  Zr  Zr137  1  0.677743  0.682038  0.473638  1
  Zr  Zr138  1  0.707217  0.029088  0.457776  1
  Zr  Zr139  1  0.903256  0.709285  0.441727  1
  Zr  Zr140  1  0.040550  0.695755  0.457776  1
  Zr  Zr141  1  0.177743  0.682038  0.473638  1
  Zr  Zr142  1  0.207217  0.029088  0.457776  1
  Zr  Zr143  1  0.403256  0.709285  0.441727  1
  Zr  Zr144  1  0.540550  0.695755  0.457776  1
  Zr  Zr145  1  0.057194  0.511044  0.478752  1
  Zr  Zr146  1  0.557194  0.511044  0.478752  1
  Zr  Zr147  1  0.694306  0.497592  0.494661  1
  Zr  Zr148  1  0.890527  0.177711  0.478752  1
  Zr  Zr149  1  0.831478  0.484196  0.510616  1
  Zr  Zr150  1  0.027639  0.164259  0.494661  1
  Zr  Zr151  1  0.194306  0.497592  0.494661  1
  Zr  Zr152  1  0.390527  0.177711  0.478752  1
  Zr  Zr153  1  0.331478  0.484196  0.510616  1
  Zr  Zr154  1  0.527639  0.164259  0.494661  1
  Zr  Zr155  1  0.723861  0.844378  0.478752  1
  Zr  Zr156  1  0.664811  0.150863  0.510616  1
  Zr  Zr157  1  0.860972  0.830926  0.494661  1
  Zr  Zr158  1  0.998144  0.817529  0.510616  1
  Zr  Zr159  1  0.223861  0.844378  0.478752  1
  Zr  Zr160  1  0.164811  0.150863  0.510616  1
  Zr  Zr161  1  0.360972  0.830926  0.494661  1
  Zr  Zr162  1  0.498144  0.817529  0.510616  1
  Zr  Zr163  1  0.922635  0.308353  0.521363  1
  Zr  Zr164  1  0.422635  0.308353  0.521363  1
  Zr  Zr165  1  0.648351  0.335201  0.489499  1
  Zr  Zr166  1  0.755968  0.975020  0.521363  1
  Zr  Zr167  1  0.785523  0.321805  0.505453  1
  Zr  Zr168  1  0.981684  0.001868  0.489499  1
  Zr  Zr169  1  0.148351  0.335201  0.489499  1
  Zr  Zr170  1  0.255968  0.975020  0.521363  1
  Zr  Zr171  1  0.285523  0.321805  0.505453  1
  Zr  Zr172  1  0.481684  0.001868  0.489499  1
  Zr  Zr173  1  0.589301  0.641686  0.521363  1
  Zr  Zr174  1  0.618856  0.988472  0.505453  1
  Zr  Zr175  1  0.815017  0.668535  0.489499  1
  Zr  Zr176  1  0.952190  0.655138  0.505453  1
  Zr  Zr177  1  0.089301  0.641686  0.521363  1
  Zr  Zr178  1  0.118856  0.988472  0.505453  1
  Zr  Zr179  1  0.315017  0.668535  0.489499  1
  Zr  Zr180  1  0.452190  0.655138  0.505453  1
  Zr  Zr181  1  0.968752  0.470692  0.526477  1
  Zr  Zr182  1  0.468752  0.470692  0.526477  1
  Zr  Zr183  1  0.605945  0.456975  0.542338  1
  Zr  Zr184  1  0.802085  0.137359  0.526477  1
  Zr  Zr185  1  0.743239  0.443445  0.558388  1
  Zr  Zr186  1  0.939278  0.123642  0.542338  1
  Zr  Zr187  1  0.105945  0.456975  0.542338  1
  Zr  Zr188  1  0.302085  0.137359  0.526477  1
  Zr  Zr189  1  0.243239  0.443445  0.558388  1
  Zr  Zr190  1  0.439278  0.123642  0.542338  1
  Zr  Zr191  1  0.635419  0.804025  0.526477  1
  Zr  Zr192  1  0.576572  0.110112  0.558388  1
  Zr  Zr193  1  0.772612  0.790309  0.542338  1
  Zr  Zr194  1  0.909906  0.776778  0.558388  1
  Zr  Zr195  1  0.135419  0.804025  0.526477  1
  Zr  Zr196  1  0.076572  0.110112  0.558388  1
  Zr  Zr197  1  0.272612  0.790309  0.542338  1
  Zr  Zr198  1  0.409906  0.776778  0.558388  1
  Zr  Zr199  1  0.834320  0.267854  0.569281  1
  Zr  Zr200  1  0.334320  0.267854  0.569281  1
  Zr  Zr201  1  0.559924  0.294818  0.537246  1
  Zr  Zr202  1  0.667653  0.934521  0.569281  1
  Zr  Zr203  1  0.697198  0.281318  0.553222  1
  Zr  Zr204  1  0.893257  0.961485  0.537246  1
  Zr  Zr205  1  0.059924  0.294818  0.537246  1
  Zr  Zr206  1  0.167653  0.934521  0.569281  1
  Zr  Zr207  1  0.197198  0.281318  0.553222  1
  Zr  Zr208  1  0.393257  0.961485  0.537246  1
  Zr  Zr209  1  0.500987  0.601188  0.569281  1
  Zr  Zr210  1  0.530531  0.947985  0.553222  1
  Zr  Zr211  1  0.726591  0.628152  0.537246  1
  Zr  Zr212  1  0.863864  0.614651  0.553222  1
  Zr  Zr213  1  1.000987  0.601188  0.569281  1
  Zr  Zr214  1  0.030531  0.947985  0.553222  1
  Zr  Zr215  1  0.226591  0.628152  0.537246  1
  Zr  Zr216  1  0.363864  0.614651  0.553222  1
  Zr  Zr217  1  0.880481  0.430352  0.574209  1
  Zr  Zr218  1  0.380481  0.430352  0.574209  1
  Zr  Zr219  1  0.517690  0.416977  0.590119  1
  Zr  Zr220  1  0.713814  0.097019  0.574209  1
  Zr  Zr221  1  0.654719  0.403055  0.606065  1
  Zr  Zr222  1  0.851024  0.083644  0.590119  1
  Zr  Zr223  1  0.017690  0.416977  0.590119  1
  Zr  Zr224  1  0.213814  0.097019  0.574209  1
  Zr  Zr225  1  0.154719  0.403055  0.606065  1
  Zr  Zr226  1  0.351024  0.083644  0.590119  1
  Zr  Zr227  1  0.547148  0.763685  0.574209  1
  Zr  Zr228  1  0.488052  0.069722  0.606065  1
  Zr  Zr229  1  0.684357  0.750311  0.590119  1
  Zr  Zr230  1  0.821386  0.736389  0.606065  1
  Zr  Zr231  1  0.047148  0.763685  0.574209  1
  Zr  Zr232  1  0.988052  0.069722  0.606065  1
  Zr  Zr233  1  0.184357  0.750311  0.590119  1
  Zr  Zr234  1  0.321386  0.736389  0.606065  1
  Zr  Zr235  1  0.745473  0.227901  0.617214  1
  Zr  Zr236  1  0.245473  0.227901  0.617214  1
  Zr  Zr237  1  0.471436  0.253998  0.584794  1
  Zr  Zr238  1  0.578806  0.894568  0.617214  1
  Zr  Zr239  1  0.608661  0.240780  0.600821  1
  Zr  Zr240  1  0.804770  0.920665  0.584794  1
  Zr  Zr241  1  0.971436  0.253998  0.584794  1
  Zr  Zr242  1  0.078806  0.894568  0.617214  1
  Zr  Zr243  1  0.108661  0.240780  0.600821  1
  Zr  Zr244  1  0.304770  0.920665  0.584794  1
  Zr  Zr245  1  0.412139  0.561234  0.617214  1
  Zr  Zr246  1  0.441995  0.907446  0.600821  1
  Zr  Zr247  1  0.638103  0.587331  0.584794  1
  Zr  Zr248  1  0.775328  0.574113  0.600821  1
  Zr  Zr249  1  0.912139  0.561234  0.617214  1
  Zr  Zr250  1  0.941995  0.907446  0.600821  1
  Zr  Zr251  1  0.138103  0.587331  0.584794  1
  Zr  Zr252  1  0.275328  0.574113  0.600821  1
  Zr  Zr253  1  0.792653  0.389990  0.622203  1
  Zr  Zr254  1  0.292653  0.389990  0.622203  1
  Zr  Zr255  1  0.430624  0.375283  0.637236  1
  Zr  Zr256  1  0.625987  0.056657  0.622203  1
  Zr  Zr257  1  0.568492  0.360654  0.653983  1
  Zr  Zr258  1  0.763957  0.041950  0.637236  1
  Zr  Zr259  1  0.930624  0.375283  0.637236  1
  Zr  Zr260  1  0.125987  0.056657  0.622203  1
  Zr  Zr261  1  0.068492  0.360654  0.653983  1
  Zr  Zr262  1  0.263957  0.041950  0.637236  1
  Zr  Zr263  1  0.459320  0.723323  0.622203  1
  Zr  Zr264  1  0.401826  0.027321  0.653983  1
  Zr  Zr265  1  0.597290  0.708617  0.637236  1
  Zr  Zr266  1  0.735159  0.693987  0.653983  1
  Zr  Zr267  1  0.959320  0.723323  0.622203  1
  Zr  Zr268  1  0.901826  0.027321  0.653983  1
  Zr  Zr269  1  0.097290  0.708617  0.637236  1
  Zr  Zr270  1  0.235159  0.693987  0.653983  1
  Zr  Zr271  1  0.657948  0.186226  0.665207  1
  Zr  Zr272  1  0.157948  0.186226  0.665207  1
  Zr  Zr273  1  0.382783  0.213901  0.633320  1
  Zr  Zr274  1  0.491281  0.852892  0.665207  1
  Zr  Zr275  1  0.519644  0.199279  0.648274  1
  Zr  Zr276  1  0.716116  0.880567  0.633320  1
  Zr  Zr277  1  0.882783  0.213901  0.633320  1
  Zr  Zr278  1  0.991281  0.852892  0.665207  1
  Zr  Zr279  1  0.019644  0.199279  0.648274  1
  Zr  Zr280  1  0.216116  0.880567  0.633320  1
  Zr  Zr281  1  0.324615  0.519559  0.665207  1
  Zr  Zr282  1  0.352977  0.865946  0.648274  1
  Zr  Zr283  1  0.549449  0.547234  0.633320  1
  Zr  Zr284  1  0.686311  0.532612  0.648274  1
  Zr  Zr285  1  0.824615  0.519559  0.665207  1
  Zr  Zr286  1  0.852977  0.865946  0.648274  1
  Zr  Zr287  1  0.049449  0.547234  0.633320  1
  Zr  Zr288  1  0.186311  0.532612  0.648274  1
  Zr  Zr289  1  0.705739  0.350312  0.670021  1
  Zr  Zr290  1  0.205739  0.350312  0.670021  1
  Zr  Zr291  1  0.342336  0.337713  0.685968  1
  Zr  Zr292  1  0.539072  0.016979  0.670021  1
  Zr  Zr293  1  0.479348  0.322969  0.699999  1
  Zr  Zr294  1  0.675669  0.004380  0.685968  1
  Zr  Zr295  1  0.842336  0.337713  0.685968  1
  Zr  Zr296  1  0.039072  0.016979  0.670021  1
  Zr  Zr297  1  0.979348  0.322969  0.699999  1
  Zr  Zr298  1  0.175669  0.004380  0.685968  1
  Zr  Zr299  1  0.372405  0.683645  0.670021  1
  Zr  Zr300  1  0.312681  0.989635  0.699999  1
  Zr  Zr301  1  0.509002  0.671046  0.685968  1
  Zr  Zr302  1  0.646014  0.656302  0.699999  1
  Zr  Zr303  1  0.872405  0.683645  0.670021  1
  Zr  Zr304  1  0.812681  0.989635  0.699999  1
  Zr  Zr305  1  0.009002  0.671046  0.685968  1
  Zr  Zr306  1  0.146014  0.656302  0.699999  1
  Zr  Zr307  1  0.568905  0.151888  0.709620  1
  Zr  Zr308  1  0.068905  0.151888  0.709620  1
  Zr  Zr309  1  0.294964  0.172422  0.680380  1
  Zr  Zr310  1  0.402238  0.818555  0.709620  1
  Zr  Zr311  1  0.431848  0.160005  0.695928  1
  Zr  Zr312  1  0.628297  0.839089  0.680380  1
  Zr  Zr313  1  0.794964  0.172422  0.680380  1
  Zr  Zr314  1  0.902238  0.818555  0.709620  1
  Zr  Zr315  1  0.931848  0.160005  0.695928  1
  Zr  Zr316  1  0.128297  0.839089  0.680380  1
  Zr  Zr317  1  0.235571  0.485222  0.709620  1
  Zr  Zr318  1  0.265181  0.826672  0.695928  1
  Zr  Zr319  1  0.461630  0.505755  0.680380  1
  Zr  Zr320  1  0.598515  0.493339  0.695928  1
  Zr  Zr321  1  0.735571  0.485222  0.709620  1
  Zr  Zr322  1  0.765181  0.826672  0.695928  1
  Zr  Zr323  1  0.961630  0.505755  0.680380  1
  Zr  Zr324  1  0.098515  0.493339  0.695928  1
