# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.36406423
_cell_length_b   16.36689514
_cell_length_c   49.49609498
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr252
_cell_volume   12613.3595253
_cell_formula_units_Z   252
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  0.999234  0.166261  0.285941  1
  Zr  Zr2  1  0.332533  0.832499  0.286088  1
  Zr  Zr3  1  0.252297  0.084946  0.330930  1
  Zr  Zr4  1  0.626742  0.126734  0.308091  1
  Zr  Zr5  1  0.960559  0.789574  0.307206  1
  Zr  Zr6  1  0.289579  0.460552  0.307204  1
  Zr  Zr7  1  0.666292  0.499198  0.285941  1
  Zr  Zr8  1  0.584959  0.752284  0.330929  1
  Zr  Zr9  1  0.037519  0.537446  0.267510  1
  Zr  Zr10  1  0.832677  0.332640  0.285953  1
  Zr  Zr11  1  0.165587  0.998990  0.286031  1
  Zr  Zr12  1  0.085742  0.251231  0.330872  1
  Zr  Zr13  1  0.459383  0.293744  0.308040  1
  Zr  Zr14  1  0.793751  0.959377  0.308041  1
  Zr  Zr15  1  0.126757  0.626748  0.308441  1
  Zr  Zr16  1  0.499023  0.665552  0.286031  1
  Zr  Zr17  1  0.418809  0.918796  0.330946  1
  Zr  Zr18  1  0.751244  0.585729  0.330871  1
  Zr  Zr19  1  0.020735  0.352481  0.275631  1
  Zr  Zr20  1  0.351920  0.017999  0.276386  1
  Zr  Zr21  1  0.272888  0.271222  0.318332  1
  Zr  Zr22  1  0.645958  0.312839  0.297010  1
  Zr  Zr23  1  0.979026  0.978593  0.296931  1
  Zr  Zr24  1  0.313024  0.646080  0.297009  1
  Zr  Zr25  1  0.683560  0.685915  0.276379  1
  Zr  Zr26  1  0.605547  0.939186  0.318188  1
  Zr  Zr27  1  0.937584  0.606461  0.319585  1
  Zr  Zr28  1  0.812859  0.145940  0.297010  1
  Zr  Zr29  1  0.146096  0.813006  0.297009  1
  Zr  Zr30  1  0.185977  0.183501  0.276379  1
  Zr  Zr31  1  0.439186  0.105547  0.318189  1
  Zr  Zr32  1  0.771224  0.772887  0.318331  1
  Zr  Zr33  1  0.106468  0.437578  0.319592  1
  Zr  Zr34  1  0.478609  0.479008  0.296930  1
  Zr  Zr35  1  0.518060  0.851858  0.276385  1
  Zr  Zr36  1  0.852533  0.520669  0.275629  1
  Zr  Zr37  1  0.879889  0.046834  0.352296  1
  Zr  Zr38  1  0.213413  0.713423  0.352407  1
  Zr  Zr39  1  0.134457  0.967949  0.396984  1
  Zr  Zr40  1  0.507468  0.007494  0.374649  1
  Zr  Zr41  1  0.840179  0.674387  0.374901  1
  Zr  Zr42  1  0.174364  0.340202  0.374903  1
  Zr  Zr43  1  0.546825  0.379897  0.352295  1
  Zr  Zr44  1  0.467919  0.634487  0.396984  1
  Zr  Zr45  1  0.920176  0.420165  0.329999  1
  Zr  Zr46  1  0.713470  0.213479  0.352319  1
  Zr  Zr47  1  0.046210  0.879570  0.352075  1
  Zr  Zr48  1  0.967906  0.134866  0.396983  1
  Zr  Zr49  1  0.340919  0.173854  0.374690  1
  Zr  Zr50  1  0.673829  0.840944  0.374690  1
  Zr  Zr51  1  0.007422  0.507448  0.375326  1
  Zr  Zr52  1  0.379560  0.546218  0.352075  1
  Zr  Zr53  1  0.301395  0.801425  0.397124  1
  Zr  Zr54  1  0.634835  0.467936  0.396983  1
  Zr  Zr55  1  0.899625  0.233502  0.341251  1
  Zr  Zr56  1  0.232837  0.899515  0.341378  1
  Zr  Zr57  1  0.154285  0.154052  0.386296  1
  Zr  Zr58  1  0.526662  0.193611  0.363104  1
  Zr  Zr59  1  0.860339  0.859624  0.362937  1
  Zr  Zr60  1  0.193806  0.526820  0.363708  1
  Zr  Zr61  1  0.566037  0.565948  0.341211  1
  Zr  Zr62  1  0.487532  0.821028  0.386362  1
  Zr  Zr63  1  0.821271  0.487679  0.386074  1
  Zr  Zr64  1  0.693591  0.026681  0.363104  1
  Zr  Zr65  1  0.026800  0.693824  0.363707  1
  Zr  Zr66  1  0.065951  0.066035  0.341211  1
  Zr  Zr67  1  0.321003  0.987556  0.386362  1
  Zr  Zr68  1  0.654027  0.654310  0.386295  1
  Zr  Zr69  1  0.987654  0.321298  0.386074  1
  Zr  Zr70  1  0.359604  0.360359  0.362937  1
  Zr  Zr71  1  0.399518  0.732834  0.341379  1
  Zr  Zr72  1  0.733505  0.399622  0.341251  1
  Zr  Zr73  1  0.762127  0.928768  0.419040  1
  Zr  Zr74  1  0.095595  0.595641  0.419492  1
  Zr  Zr75  1  0.016875  0.850245  0.463781  1
  Zr  Zr76  1  0.389517  0.889573  0.441866  1
  Zr  Zr77  1  0.722844  0.556141  0.441749  1
  Zr  Zr78  1  0.056084  0.222901  0.441749  1
  Zr  Zr79  1  0.428721  0.262173  0.419039  1
  Zr  Zr80  1  0.350177  0.516943  0.463781  1
  Zr  Zr81  1  0.801373  0.301403  0.397072  1
  Zr  Zr82  1  0.595473  0.095520  0.419052  1
  Zr  Zr83  1  0.928606  0.762284  0.419253  1
  Zr  Zr84  1  0.850223  0.016814  0.463698  1
  Zr  Zr85  1  0.222758  0.056120  0.441804  1
  Zr  Zr86  1  0.556064  0.722814  0.441804  1
  Zr  Zr87  1  0.889576  0.389632  0.441730  1
  Zr  Zr88  1  0.262238  0.428652  0.419254  1
  Zr  Zr89  1  0.183642  0.683710  0.463898  1
  Zr  Zr90  1  0.516746  0.350291  0.463698  1
  Zr  Zr91  1  0.781699  0.115051  0.408029  1
  Zr  Zr92  1  0.115092  0.781853  0.408108  1
  Zr  Zr93  1  0.036421  0.036522  0.452626  1
  Zr  Zr94  1  0.409278  0.075871  0.430517  1
  Zr  Zr95  1  0.742253  0.742700  0.430575  1
  Zr  Zr96  1  0.076019  0.409114  0.430696  1
  Zr  Zr97  1  0.448164  0.448335  0.407909  1
  Zr  Zr98  1  0.369893  0.703242  0.452711  1
  Zr  Zr99  1  0.703191  0.369907  0.452699  1
  Zr  Zr100  1  0.575819  0.909331  0.430516  1
  Zr  Zr101  1  0.909060  0.576072  0.430696  1
  Zr  Zr102  1  0.948297  0.948202  0.407909  1
  Zr  Zr103  1  0.203181  0.869954  0.452711  1
  Zr  Zr104  1  0.536460  0.536482  0.452626  1
  Zr  Zr105  1  0.869845  0.203252  0.452699  1
  Zr  Zr106  1  0.242648  0.242305  0.430576  1
  Zr  Zr107  1  0.281815  0.615130  0.408108  1
  Zr  Zr108  1  0.615012  0.281737  0.408029  1
  Zr  Zr109  1  0.644223  0.811125  0.486286  1
  Zr  Zr110  1  0.977724  0.477806  0.486389  1
  Zr  Zr111  1  0.899083  0.732525  0.530885  1
  Zr  Zr112  1  0.271756  0.771849  0.508375  1
  Zr  Zr113  1  0.604942  0.438478  0.508312  1
  Zr  Zr114  1  0.938386  0.105033  0.508312  1
  Zr  Zr115  1  0.311044  0.144304  0.486286  1
  Zr  Zr116  1  0.232420  0.399187  0.530885  1
  Zr  Zr117  1  0.683546  0.183614  0.463722  1
  Zr  Zr118  1  0.477707  0.977788  0.486301  1
  Zr  Zr119  1  0.810920  0.644455  0.486330  1
  Zr  Zr120  1  0.732350  0.899225  0.530773  1
  Zr  Zr121  1  0.105046  0.938400  0.508328  1
  Zr  Zr122  1  0.438308  0.605138  0.508328  1
  Zr  Zr123  1  0.771735  0.271827  0.508343  1
  Zr  Zr124  1  0.144373  0.311002  0.486330  1
  Zr  Zr125  1  0.065850  0.565954  0.531013  1
  Zr  Zr126  1  0.399121  0.232454  0.530773  1
  Zr  Zr127  1  0.663944  0.997373  0.474925  1
  Zr  Zr128  1  0.997287  0.664108  0.475170  1
  Zr  Zr129  1  0.918723  0.918674  0.519495  1
  Zr  Zr130  1  0.291347  0.958128  0.497415  1
  Zr  Zr131  1  0.624638  0.624687  0.497371  1
  Zr  Zr132  1  0.958028  0.291476  0.497407  1
  Zr  Zr133  1  0.330617  0.330587  0.474999  1
  Zr  Zr134  1  0.252022  0.585551  0.519643  1
  Zr  Zr135  1  0.585353  0.252169  0.519442  1
  Zr  Zr136  1  0.458041  0.791434  0.497415  1
  Zr  Zr137  1  0.791389  0.458114  0.497407  1
  Zr  Zr138  1  0.830512  0.830692  0.474999  1
  Zr  Zr139  1  0.085453  0.752119  0.519643  1
  Zr  Zr140  1  0.418577  0.418820  0.519495  1
  Zr  Zr141  1  0.752071  0.085450  0.519442  1
  Zr  Zr142  1  0.124601  0.124725  0.497371  1
  Zr  Zr143  1  0.164033  0.497362  0.475170  1
  Zr  Zr144  1  0.497298  0.164020  0.474925  1
  Zr  Zr145  1  0.526547  0.693266  0.553008  1
  Zr  Zr146  1  0.859948  0.360065  0.553095  1
  Zr  Zr147  1  0.781243  0.614799  0.597717  1
  Zr  Zr148  1  0.153898  0.654025  0.575588  1
  Zr  Zr149  1  0.487164  0.320626  0.575193  1
  Zr  Zr150  1  0.820499  0.987290  0.575193  1
  Zr  Zr151  1  0.193148  0.026665  0.553008  1
  Zr  Zr152  1  0.114657  0.281385  0.597717  1
  Zr  Zr153  1  0.565802  0.065907  0.530777  1
  Zr  Zr154  1  0.359939  0.860057  0.553001  1
  Zr  Zr155  1  0.693149  0.526640  0.553043  1
  Zr  Zr156  1  0.614760  0.781507  0.597687  1
  Zr  Zr157  1  0.987265  0.820396  0.575372  1
  Zr  Zr158  1  0.320270  0.487390  0.575371  1
  Zr  Zr159  1  0.653897  0.154023  0.575206  1
  Zr  Zr160  1  0.026523  0.193266  0.553043  1
  Zr  Zr161  1  0.948176  0.448318  0.597850  1
  Zr  Zr162  1  0.281366  0.114902  0.597687  1
  Zr  Zr163  1  0.546184  0.879655  0.542032  1
  Zr  Zr164  1  0.879554  0.546334  0.542094  1
  Zr  Zr165  1  0.800749  0.801070  0.586588  1
  Zr  Zr166  1  0.173670  0.840237  0.564007  1
  Zr  Zr167  1  0.506702  0.507071  0.563932  1
  Zr  Zr168  1  0.840302  0.173687  0.563918  1
  Zr  Zr169  1  0.212814  0.212879  0.541989  1
  Zr  Zr170  1  0.134347  0.467840  0.586833  1
  Zr  Zr171  1  0.467669  0.134413  0.586644  1
  Zr  Zr172  1  0.340114  0.673793  0.564007  1
  Zr  Zr173  1  0.673565  0.340425  0.563918  1
  Zr  Zr174  1  0.712768  0.712926  0.541989  1
  Zr  Zr175  1  0.967707  0.634480  0.586833  1
  Zr  Zr176  1  0.300937  0.300883  0.586588  1
  Zr  Zr177  1  0.634279  0.967802  0.586644  1
  Zr  Zr178  1  0.006949  0.006824  0.563933  1
  Zr  Zr179  1  0.046222  0.379665  0.542094  1
  Zr  Zr180  1  0.379544  0.046295  0.542032  1
  Zr  Zr181  1  0.408465  0.575574  0.619442  1
  Zr  Zr182  1  0.742215  0.242368  0.619402  1
  Zr  Zr183  1  0.663305  0.497157  0.664449  1
  Zr  Zr184  1  0.036647  0.536808  0.642854  1
  Zr  Zr185  1  0.369726  0.203097  0.642584  1
  Zr  Zr186  1  0.702936  0.869887  0.642584  1
  Zr  Zr187  1  0.075422  0.908617  0.619443  1
  Zr  Zr188  1  0.996974  0.163488  0.664449  1
  Zr  Zr189  1  0.448053  0.948195  0.597750  1
  Zr  Zr190  1  0.242041  0.742196  0.619792  1
  Zr  Zr191  1  0.575408  0.408941  0.619399  1
  Zr  Zr192  1  0.495897  0.663699  0.664499  1
  Zr  Zr193  1  0.869164  0.703050  0.642478  1
  Zr  Zr194  1  0.202889  0.369324  0.642478  1
  Zr  Zr195  1  0.536429  0.036590  0.642574  1
  Zr  Zr196  1  0.908787  0.075561  0.619399  1
  Zr  Zr197  1  0.830357  0.330540  0.664458  1
  Zr  Zr198  1  0.163515  0.996080  0.664500  1
  Zr  Zr199  1  0.428561  0.761782  0.608541  1
  Zr  Zr200  1  0.761749  0.428660  0.608732  1
  Zr  Zr201  1  0.682650  0.683181  0.653408  1
  Zr  Zr202  1  0.055941  0.722298  0.631655  1
  Zr  Zr203  1  0.389145  0.388772  0.630922  1
  Zr  Zr204  1  0.722293  0.055996  0.631044  1
  Zr  Zr205  1  0.095044  0.094976  0.608701  1
  Zr  Zr206  1  0.016634  0.350017  0.653537  1
  Zr  Zr207  1  0.349735  0.016792  0.653422  1
  Zr  Zr208  1  0.222145  0.556093  0.631654  1
  Zr  Zr209  1  0.555842  0.222446  0.631044  1
  Zr  Zr210  1  0.594827  0.595193  0.608701  1
  Zr  Zr211  1  0.849846  0.516806  0.653537  1
  Zr  Zr212  1  0.183010  0.182822  0.653408  1
  Zr  Zr213  1  0.516621  0.849907  0.653422  1
  Zr  Zr214  1  0.888619  0.889298  0.630921  1
  Zr  Zr215  1  0.928511  0.261898  0.608732  1
  Zr  Zr216  1  0.261633  0.928712  0.608540  1
  Zr  Zr217  1  0.291929  0.454802  0.687005  1
  Zr  Zr218  1  0.624135  0.124313  0.687538  1
  Zr  Zr219  1  0.545331  0.377914  0.729276  1
  Zr  Zr220  1  0.917608  0.417807  0.708781  1
  Zr  Zr221  1  0.250393  0.083568  0.708742  1
  Zr  Zr222  1  0.583365  0.750592  0.708742  1
  Zr  Zr223  1  0.954623  0.792109  0.687005  1
  Zr  Zr224  1  0.877670  0.045574  0.729276  1
  Zr  Zr225  1  0.331084  0.831268  0.663755  1
  Zr  Zr226  1  0.125439  0.625616  0.688469  1
  Zr  Zr227  1  0.457980  0.290422  0.687508  1
  Zr  Zr228  1  0.379825  0.543238  0.728495  1
  Zr  Zr229  1  0.750516  0.584133  0.708756  1
  Zr  Zr230  1  0.083933  0.250715  0.708756  1
  Zr  Zr231  1  0.416182  0.916381  0.708803  1
  Zr  Zr232  1  0.790243  0.958158  0.687507  1
  Zr  Zr233  1  0.711655  0.211898  0.729293  1
  Zr  Zr234  1  0.042996  0.880069  0.728496  1
  Zr  Zr235  1  0.310042  0.644784  0.675441  1
  Zr  Zr236  1  0.644493  0.311178  0.674788  1
  Zr  Zr237  1  0.562920  0.564621  0.719716  1
  Zr  Zr238  1  0.937406  0.604034  0.697731  1
  Zr  Zr239  1  0.269845  0.269307  0.697647  1
  Zr  Zr240  1  0.602678  0.936684  0.697706  1
  Zr  Zr241  1  0.977651  0.977522  0.674751  1
  Zr  Zr242  1  0.897604  0.231014  0.719668  1
  Zr  Zr243  1  0.230195  0.896176  0.719161  1
  Zr  Zr244  1  0.103846  0.437592  0.697731  1
  Zr  Zr245  1  0.436498  0.102865  0.697706  1
  Zr  Zr246  1  0.477332  0.477842  0.674750  1
  Zr  Zr247  1  0.730797  0.397821  0.719668  1
  Zr  Zr248  1  0.064403  0.063139  0.719716  1
  Zr  Zr249  1  0.395949  0.730410  0.719160  1
  Zr  Zr250  1  0.769118  0.770032  0.697647  1
  Zr  Zr251  1  0.810987  0.144685  0.674788  1
  Zr  Zr252  1  0.144598  0.810228  0.675446  1
