# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.41200093
_cell_length_b   15.82694938
_cell_length_c   46.03461447
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   81.97433002
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr162
_cell_volume   8233.20458934
_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  0.377909  0.784094  0.309862  1
  Zr  Zr2  1  0.711242  0.450761  0.309862  1
  Zr  Zr3  1  0.829250  0.797236  0.281614  1
  Zr  Zr4  1  0.044575  0.117428  0.309862  1
  Zr  Zr5  1  0.162584  0.463902  0.281614  1
  Zr  Zr6  1  0.102142  0.792013  0.295656  1
  Zr  Zr7  1  0.495917  0.130569  0.281614  1
  Zr  Zr8  1  0.435476  0.458680  0.295656  1
  Zr  Zr9  1  0.768809  0.125347  0.295656  1
  Zr  Zr10  1  0.250361  0.617317  0.313743  1
  Zr  Zr11  1  0.583694  0.283983  0.313743  1
  Zr  Zr12  1  0.708188  0.633588  0.285098  1
  Zr  Zr13  1  0.917028  0.950650  0.313743  1
  Zr  Zr14  1  0.041522  0.300255  0.285098  1
  Zr  Zr15  1  0.978006  0.622671  0.297762  1
  Zr  Zr16  1  0.374855  0.966921  0.285098  1
  Zr  Zr17  1  0.311339  0.289338  0.297762  1
  Zr  Zr18  1  0.644672  0.956005  0.297762  1
  Zr  Zr19  1  0.188227  0.763094  0.360702  1
  Zr  Zr20  1  0.521560  0.429761  0.360702  1
  Zr  Zr21  1  0.641900  0.779439  0.328651  1
  Zr  Zr22  1  0.854894  0.096427  0.360702  1
  Zr  Zr23  1  0.975234  0.446106  0.328651  1
  Zr  Zr24  1  0.915875  0.769946  0.344898  1
  Zr  Zr25  1  0.308567  0.112773  0.328651  1
  Zr  Zr26  1  0.249208  0.436612  0.344898  1
  Zr  Zr27  1  0.582541  0.103279  0.344898  1
  Zr  Zr28  1  0.063310  0.595636  0.364035  1
  Zr  Zr29  1  0.396644  0.262302  0.364035  1
  Zr  Zr30  1  0.519526  0.608847  0.331134  1
  Zr  Zr31  1  0.729977  0.928969  0.364035  1
  Zr  Zr32  1  0.852859  0.275514  0.331134  1
  Zr  Zr33  1  0.790362  0.603283  0.348449  1
  Zr  Zr34  1  0.186193  0.942180  0.331134  1
  Zr  Zr35  1  0.123695  0.269950  0.348449  1
  Zr  Zr36  1  0.457029  0.936617  0.348449  1
  Zr  Zr37  1  0.999638  0.741728  0.411214  1
  Zr  Zr38  1  0.332972  0.408395  0.411214  1
  Zr  Zr39  1  0.456370  0.756176  0.377675  1
  Zr  Zr40  1  0.666305  0.075061  0.411214  1
  Zr  Zr41  1  0.789703  0.422842  0.377675  1
  Zr  Zr42  1  0.727632  0.749639  0.394804  1
  Zr  Zr43  1  0.123037  0.089509  0.377675  1
  Zr  Zr44  1  0.060965  0.416305  0.394804  1
  Zr  Zr45  1  0.394298  0.082972  0.394804  1
  Zr  Zr46  1  0.874636  0.573968  0.414620  1
  Zr  Zr47  1  0.207969  0.240634  0.414620  1
  Zr  Zr48  1  0.333099  0.587655  0.380901  1
  Zr  Zr49  1  0.541303  0.907301  0.414620  1
  Zr  Zr50  1  0.666432  0.254322  0.380901  1
  Zr  Zr51  1  0.603080  0.581085  0.397946  1
  Zr  Zr52  1  0.999765  0.920989  0.380901  1
  Zr  Zr53  1  0.936414  0.247752  0.397946  1
  Zr  Zr54  1  0.269747  0.914418  0.397946  1
  Zr  Zr55  1  0.811736  0.720408  0.461588  1
  Zr  Zr56  1  0.145069  0.387075  0.461588  1
  Zr  Zr57  1  0.270020  0.734603  0.427910  1
  Zr  Zr58  1  0.478402  0.053742  0.461588  1
  Zr  Zr59  1  0.603353  0.401270  0.427910  1
  Zr  Zr60  1  0.540508  0.727667  0.444820  1
  Zr  Zr61  1  0.936686  0.067936  0.427910  1
  Zr  Zr62  1  0.873841  0.394333  0.444820  1
  Zr  Zr63  1  0.207175  0.061000  0.444820  1
  Zr  Zr64  1  0.686928  0.552337  0.464912  1
  Zr  Zr65  1  0.020261  0.219004  0.464912  1
  Zr  Zr66  1  0.145709  0.566620  0.431336  1
  Zr  Zr67  1  0.353594  0.885670  0.464912  1
  Zr  Zr68  1  0.479043  0.233287  0.431336  1
  Zr  Zr69  1  0.416144  0.559378  0.448162  1
  Zr  Zr70  1  0.812376  0.899953  0.431336  1
  Zr  Zr71  1  0.749477  0.226045  0.448162  1
  Zr  Zr72  1  0.082810  0.892712  0.448162  1
  Zr  Zr73  1  0.624105  0.698859  0.511864  1
  Zr  Zr74  1  0.957439  0.365525  0.511864  1
  Zr  Zr75  1  0.082608  0.713167  0.478281  1
  Zr  Zr76  1  0.290772  0.032192  0.511864  1
  Zr  Zr77  1  0.415941  0.379833  0.478281  1
  Zr  Zr78  1  0.353260  0.706055  0.495051  1
  Zr  Zr79  1  0.749274  0.046500  0.478281  1
  Zr  Zr80  1  0.686594  0.372721  0.495051  1
  Zr  Zr81  1  0.019927  0.039388  0.495051  1
  Zr  Zr82  1  0.499476  0.530782  0.515243  1
  Zr  Zr83  1  0.832809  0.197449  0.515243  1
  Zr  Zr84  1  0.957978  0.545090  0.481660  1
  Zr  Zr85  1  0.166143  0.864116  0.515243  1
  Zr  Zr86  1  0.291311  0.211757  0.481660  1
  Zr  Zr87  1  0.228823  0.537894  0.498473  1
  Zr  Zr88  1  0.624645  0.878424  0.481660  1
  Zr  Zr89  1  0.562156  0.204561  0.498473  1
  Zr  Zr90  1  0.895490  0.871228  0.498473  1
  Zr  Zr91  1  0.436374  0.677329  0.562188  1
  Zr  Zr92  1  0.769707  0.343995  0.562188  1
  Zr  Zr93  1  0.895156  0.691612  0.528612  1
  Zr  Zr94  1  0.103041  0.010662  0.562188  1
  Zr  Zr95  1  0.228489  0.358279  0.528612  1
  Zr  Zr96  1  0.165940  0.684570  0.545362  1
  Zr  Zr97  1  0.561822  0.024945  0.528612  1
  Zr  Zr98  1  0.499273  0.351237  0.545362  1
  Zr  Zr99  1  0.832606  0.017904  0.545362  1
  Zr  Zr100  1  0.312064  0.509346  0.565613  1
  Zr  Zr101  1  0.645397  0.176013  0.565613  1
  Zr  Zr102  1  0.770348  0.523541  0.531936  1
  Zr  Zr103  1  0.978730  0.842679  0.565613  1
  Zr  Zr104  1  0.103681  0.190207  0.531936  1
  Zr  Zr105  1  0.041575  0.516282  0.548703  1
  Zr  Zr106  1  0.437014  0.856874  0.531936  1
  Zr  Zr107  1  0.374909  0.182949  0.548703  1
  Zr  Zr108  1  0.708242  0.849616  0.548703  1
  Zr  Zr109  1  0.248985  0.656294  0.612622  1
  Zr  Zr110  1  0.582318  0.322960  0.612622  1
  Zr  Zr111  1  0.707447  0.669981  0.578904  1
  Zr  Zr112  1  0.915651  0.989627  0.612622  1
  Zr  Zr113  1  0.040781  0.336648  0.578904  1
  Zr  Zr114  1  0.979003  0.662864  0.595578  1
  Zr  Zr115  1  0.374114  1.003315  0.578904  1
  Zr  Zr116  1  0.312336  0.329531  0.595578  1
  Zr  Zr117  1  0.645670  0.996197  0.595578  1
  Zr  Zr118  1  0.125713  0.487773  0.615849  1
  Zr  Zr119  1  0.459047  0.154440  0.615849  1
  Zr  Zr120  1  0.582445  0.502221  0.582310  1
  Zr  Zr121  1  0.792380  0.821107  0.615849  1
  Zr  Zr122  1  0.915778  0.168888  0.582310  1
  Zr  Zr123  1  0.854452  0.494310  0.598720  1
  Zr  Zr124  1  0.249112  0.835554  0.582310  1
  Zr  Zr125  1  0.187785  0.160977  0.598720  1
  Zr  Zr126  1  0.521118  0.827644  0.598720  1
  Zr  Zr127  1  0.062557  0.635102  0.662389  1
  Zr  Zr128  1  0.395891  0.301769  0.662389  1
  Zr  Zr129  1  0.518773  0.648313  0.629489  1
  Zr  Zr130  1  0.729224  0.968435  0.662389  1
  Zr  Zr131  1  0.852106  0.314980  0.629489  1
  Zr  Zr132  1  0.791721  0.640666  0.645075  1
  Zr  Zr133  1  0.185440  0.981646  0.629489  1
  Zr  Zr134  1  0.125055  0.307332  0.645075  1
  Zr  Zr135  1  0.458388  0.973999  0.645075  1
  Zr  Zr136  1  0.940183  0.464509  0.664872  1
  Zr  Zr137  1  0.273516  0.131176  0.664872  1
  Zr  Zr138  1  0.393857  0.480855  0.632822  1
  Zr  Zr139  1  0.606850  0.797843  0.664872  1
  Zr  Zr140  1  0.727190  0.147522  0.632822  1
  Zr  Zr141  1  0.666209  0.474003  0.648625  1
  Zr  Zr142  1  0.060523  0.814188  0.632822  1
  Zr  Zr143  1  0.999542  0.140670  0.648625  1
  Zr  Zr144  1  0.332875  0.807337  0.648625  1
  Zr  Zr145  1  0.873895  0.610361  0.708426  1
  Zr  Zr146  1  0.207228  0.277027  0.708426  1
  Zr  Zr147  1  0.331722  0.626632  0.679780  1
  Zr  Zr148  1  0.540562  0.943694  0.708426  1
  Zr  Zr149  1  0.665056  0.293299  0.679780  1
  Zr  Zr150  1  0.604078  0.621278  0.695762  1
  Zr  Zr151  1  0.998389  0.959966  0.679780  1
  Zr  Zr152  1  0.937411  0.287944  0.695762  1
  Zr  Zr153  1  0.270744  0.954611  0.695762  1
  Zr  Zr154  1  0.752833  0.446713  0.711910  1
  Zr  Zr155  1  0.086166  0.113380  0.711910  1
  Zr  Zr156  1  0.204175  0.459855  0.683662  1
  Zr  Zr157  1  0.419500  0.780047  0.711910  1
  Zr  Zr158  1  0.537508  0.126521  0.683662  1
  Zr  Zr159  1  0.479941  0.451936  0.697868  1
  Zr  Zr160  1  0.870842  0.793188  0.683662  1
  Zr  Zr161  1  0.813274  0.118602  0.697868  1
  Zr  Zr162  1  0.146608  0.785269  0.697868  1
