# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.36579234
_cell_length_b   16.36224402
_cell_length_c   49.51605558
_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   12616.1924902
_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  0.954000  0.283596  0.310666  1
  Zr  Zr2  1  0.284660  0.954360  0.311316  1
  Zr  Zr3  1  0.326057  0.326530  0.289557  1
  Zr  Zr4  1  0.578702  0.245304  0.334509  1
  Zr  Zr5  1  0.032947  0.029720  0.269982  1
  Zr  Zr6  1  0.244855  0.578215  0.334509  1
  Zr  Zr7  1  0.619554  0.621353  0.311872  1
  Zr  Zr8  1  0.659262  0.992879  0.289480  1
  Zr  Zr9  1  0.992199  0.659059  0.289482  1
  Zr  Zr10  1  0.744489  0.079128  0.334474  1
  Zr  Zr11  1  0.196895  0.865365  0.270004  1
  Zr  Zr12  1  0.121448  0.117880  0.311364  1
  Zr  Zr13  1  0.492713  0.160216  0.289519  1
  Zr  Zr14  1  0.825630  0.826312  0.289516  1
  Zr  Zr15  1  0.159460  0.493139  0.289442  1
  Zr  Zr16  1  0.529942  0.532745  0.270931  1
  Zr  Zr17  1  0.449933  0.784497  0.309782  1
  Zr  Zr18  1  0.783449  0.454066  0.310661  1
  Zr  Zr19  1  0.930751  0.100419  0.322816  1
  Zr  Zr20  1  0.265711  0.764626  0.323066  1
  Zr  Zr21  1  0.307174  0.140639  0.300590  1
  Zr  Zr22  1  0.677892  0.178633  0.279900  1
  Zr  Zr23  1  0.012292  0.846342  0.278589  1
  Zr  Zr24  1  0.346775  0.512991  0.279225  1
  Zr  Zr25  1  0.599799  0.431808  0.322970  1
  Zr  Zr26  1  0.638641  0.806979  0.300488  1
  Zr  Zr27  1  0.971905  0.471953  0.300436  1
  Zr  Zr28  1  0.765298  0.265807  0.321896  1
  Zr  Zr29  1  0.098498  0.932226  0.323716  1
  Zr  Zr30  1  0.139481  0.306583  0.300520  1
  Zr  Zr31  1  0.514148  0.346793  0.279155  1
  Zr  Zr32  1  0.844902  0.014730  0.279157  1
  Zr  Zr33  1  0.179570  0.678970  0.279238  1
  Zr  Zr34  1  0.431453  0.599370  0.323261  1
  Zr  Zr35  1  0.472430  0.972616  0.300426  1
  Zr  Zr36  1  0.806325  0.639952  0.300566  1
  Zr  Zr37  1  0.833680  0.167887  0.378368  1
  Zr  Zr38  1  0.167291  0.834227  0.378924  1
  Zr  Zr39  1  0.206662  0.206916  0.355781  1
  Zr  Zr40  1  0.461255  0.128455  0.400519  1
  Zr  Zr41  1  0.912427  0.914045  0.333685  1
  Zr  Zr42  1  0.127932  0.461645  0.400386  1
  Zr  Zr43  1  0.500969  0.501022  0.378886  1
  Zr  Zr44  1  0.539144  0.872934  0.355349  1
  Zr  Zr45  1  0.872940  0.540224  0.355559  1
  Zr  Zr46  1  0.627813  0.961430  0.400372  1
  Zr  Zr47  1  0.079682  0.746270  0.333715  1
  Zr  Zr48  1  0.000396  0.001357  0.378844  1
  Zr  Zr49  1  0.372991  0.040397  0.355756  1
  Zr  Zr50  1  0.706974  0.707269  0.355886  1
  Zr  Zr51  1  0.039752  0.373250  0.355580  1
  Zr  Zr52  1  0.413685  0.413530  0.333694  1
  Zr  Zr53  1  0.333772  0.667474  0.378651  1
  Zr  Zr54  1  0.667571  0.334196  0.378409  1
  Zr  Zr55  1  0.814322  0.981236  0.389662  1
  Zr  Zr56  1  0.147258  0.648007  0.389640  1
  Zr  Zr57  1  0.187283  0.020698  0.367609  1
  Zr  Zr58  1  0.559051  0.059580  0.344706  1
  Zr  Zr59  1  0.893270  0.727108  0.344774  1
  Zr  Zr60  1  0.226580  0.393028  0.344784  1
  Zr  Zr61  1  0.480980  0.314931  0.389725  1
  Zr  Zr62  1  0.519632  0.687979  0.366913  1
  Zr  Zr63  1  0.853383  0.353659  0.366120  1
  Zr  Zr64  1  0.647332  0.147781  0.389847  1
  Zr  Zr65  1  0.981025  0.814963  0.389483  1
  Zr  Zr66  1  0.020241  0.187345  0.366903  1
  Zr  Zr67  1  0.392957  0.227188  0.344933  1
  Zr  Zr68  1  0.726264  0.893108  0.344778  1
  Zr  Zr69  1  0.059099  0.559793  0.344637  1
  Zr  Zr70  1  0.314611  0.481035  0.389674  1
  Zr  Zr71  1  0.353684  0.853539  0.366743  1
  Zr  Zr72  1  0.687221  0.520707  0.367039  1
  Zr  Zr73  1  0.716046  0.049656  0.445228  1
  Zr  Zr74  1  0.049391  0.716577  0.445183  1
  Zr  Zr75  1  0.088756  0.089418  0.423007  1
  Zr  Zr76  1  0.343657  0.010556  0.467382  1
  Zr  Zr77  1  0.794862  0.795095  0.400574  1
  Zr  Zr78  1  0.010136  0.343816  0.467177  1
  Zr  Zr79  1  0.382925  0.383236  0.445284  1
  Zr  Zr80  1  0.422035  0.755779  0.422813  1
  Zr  Zr81  1  0.755623  0.422345  0.422607  1
  Zr  Zr82  1  0.510112  0.843909  0.467254  1
  Zr  Zr83  1  0.961173  0.628366  0.400440  1
  Zr  Zr84  1  0.882934  0.883247  0.445233  1
  Zr  Zr85  1  0.255695  0.922371  0.423008  1
  Zr  Zr86  1  0.588947  0.589361  0.422861  1
  Zr  Zr87  1  0.921896  0.255945  0.422581  1
  Zr  Zr88  1  0.294648  0.295060  0.400616  1
  Zr  Zr89  1  0.216068  0.549736  0.445196  1
  Zr  Zr90  1  0.549413  0.216519  0.445291  1
  Zr  Zr91  1  0.696476  0.863544  0.456129  1
  Zr  Zr92  1  0.029755  0.530090  0.456054  1
  Zr  Zr93  1  0.069128  0.902995  0.434316  1
  Zr  Zr94  1  0.441592  0.941918  0.411396  1
  Zr  Zr95  1  0.775167  0.608864  0.411571  1
  Zr  Zr96  1  0.108411  0.275376  0.411519  1
  Zr  Zr97  1  0.363269  0.196958  0.456246  1
  Zr  Zr98  1  0.402553  0.569434  0.434283  1
  Zr  Zr99  1  0.735708  0.236113  0.434125  1
  Zr  Zr100  1  0.529760  0.030111  0.456079  1
  Zr  Zr101  1  0.863257  0.696916  0.456194  1
  Zr  Zr102  1  0.902241  0.069744  0.434207  1
  Zr  Zr103  1  0.275249  0.108917  0.411721  1
  Zr  Zr104  1  0.608241  0.775548  0.411469  1
  Zr  Zr105  1  0.941508  0.441859  0.411277  1
  Zr  Zr106  1  0.196500  0.363543  0.456161  1
  Zr  Zr107  1  0.235780  0.735989  0.434300  1
  Zr  Zr108  1  0.569408  0.402782  0.434228  1
  Zr  Zr109  1  0.598244  0.932048  0.511767  1
  Zr  Zr110  1  0.931754  0.598663  0.511776  1
  Zr  Zr111  1  0.971029  0.971472  0.489913  1
  Zr  Zr112  1  0.225813  0.892883  0.534504  1
  Zr  Zr113  1  0.676915  0.677396  0.467293  1
  Zr  Zr114  1  0.892384  0.226051  0.534275  1
  Zr  Zr115  1  0.265180  0.265420  0.511877  1
  Zr  Zr116  1  0.304328  0.637881  0.489870  1
  Zr  Zr117  1  0.637662  0.304663  0.489847  1
  Zr  Zr118  1  0.392480  0.725987  0.534390  1
  Zr  Zr119  1  0.843582  0.510500  0.467179  1
  Zr  Zr120  1  0.765067  0.765502  0.511813  1
  Zr  Zr121  1  0.137641  0.804720  0.489908  1
  Zr  Zr122  1  0.471151  0.471335  0.489916  1
  Zr  Zr123  1  0.804215  0.137963  0.489806  1
  Zr  Zr124  1  0.177011  0.177332  0.467408  1
  Zr  Zr125  1  0.098366  0.431911  0.511770  1
  Zr  Zr126  1  0.431733  0.098720  0.511837  1
  Zr  Zr127  1  0.578709  0.745759  0.523047  1
  Zr  Zr128  1  0.912008  0.412293  0.522916  1
  Zr  Zr129  1  0.951451  0.785091  0.500881  1
  Zr  Zr130  1  0.323965  0.824218  0.478690  1
  Zr  Zr131  1  0.657419  0.491009  0.478567  1
  Zr  Zr132  1  0.990559  0.157741  0.478607  1
  Zr  Zr133  1  0.245527  0.079130  0.523228  1
  Zr  Zr134  1  0.284693  0.451715  0.500847  1
  Zr  Zr135  1  0.617957  0.118259  0.500798  1
  Zr  Zr136  1  0.411976  0.912374  0.523116  1
  Zr  Zr137  1  0.745430  0.579165  0.522994  1
  Zr  Zr138  1  0.784702  0.951668  0.500837  1
  Zr  Zr139  1  0.157387  0.991090  0.478768  1
  Zr  Zr140  1  0.490686  0.657624  0.478636  1
  Zr  Zr141  1  0.823868  0.324253  0.478456  1
  Zr  Zr142  1  0.078836  0.245642  0.523076  1
  Zr  Zr143  1  0.117944  0.618292  0.500802  1
  Zr  Zr144  1  0.451438  0.285124  0.500885  1
  Zr  Zr145  1  0.480449  0.814022  0.578823  1
  Zr  Zr146  1  0.813700  0.481012  0.578676  1
  Zr  Zr147  1  0.853327  0.853647  0.556488  1
  Zr  Zr148  1  0.108222  0.775017  0.601243  1
  Zr  Zr149  1  0.559284  0.559474  0.534430  1
  Zr  Zr150  1  0.774747  0.108323  0.601067  1
  Zr  Zr151  1  0.147499  0.147438  0.579102  1
  Zr  Zr152  1  0.186461  0.520136  0.556450  1
  Zr  Zr153  1  0.519982  0.186864  0.556393  1
  Zr  Zr154  1  0.274533  0.608288  0.601109  1
  Zr  Zr155  1  0.725738  0.392827  0.534301  1
  Zr  Zr156  1  0.647360  0.647604  0.578870  1
  Zr  Zr157  1  0.020004  0.686806  0.556501  1
  Zr  Zr158  1  0.353349  0.353727  0.556455  1
  Zr  Zr159  1  0.686470  0.020147  0.556399  1
  Zr  Zr160  1  0.059259  0.059567  0.534506  1
  Zr  Zr161  1  0.980639  0.313965  0.578676  1
  Zr  Zr162  1  0.313772  0.981038  0.579077  1
  Zr  Zr163  1  0.461154  0.627835  0.590215  1
  Zr  Zr164  1  0.794146  0.294466  0.589962  1
  Zr  Zr165  1  0.833615  0.667394  0.567384  1
  Zr  Zr166  1  0.206138  0.706467  0.545489  1
  Zr  Zr167  1  0.539635  0.373272  0.545605  1
  Zr  Zr168  1  0.872895  0.039840  0.545522  1
  Zr  Zr169  1  0.127887  0.961524  0.590406  1
  Zr  Zr170  1  0.167154  0.333639  0.567477  1
  Zr  Zr171  1  0.499987  1.000601  0.567455  1
  Zr  Zr172  1  0.294228  0.794519  0.590112  1
  Zr  Zr173  1  0.627803  0.461465  0.590287  1
  Zr  Zr174  1  0.666842  0.833949  0.567400  1
  Zr  Zr175  1  0.039640  0.873293  0.545630  1
  Zr  Zr176  1  0.372919  0.539839  0.545554  1
  Zr  Zr177  1  0.706126  0.206425  0.545437  1
  Zr  Zr178  1  0.960984  0.128007  0.590164  1
  Zr  Zr179  1  1.000267  0.500388  0.567367  1
  Zr  Zr180  1  0.333687  0.167270  0.567558  1
  Zr  Zr181  1  0.362421  0.696114  0.645797  1
  Zr  Zr182  1  0.696404  0.362986  0.645928  1
  Zr  Zr183  1  0.735623  0.735909  0.623032  1
  Zr  Zr184  1  0.989713  0.657113  0.667969  1
  Zr  Zr185  1  0.441582  0.441953  0.601312  1
  Zr  Zr186  1  0.655711  0.989853  0.667990  1
  Zr  Zr187  1  0.029644  0.030133  0.646103  1
  Zr  Zr188  1  0.068999  0.402026  0.622839  1
  Zr  Zr189  1  0.401824  0.069187  0.623275  1
  Zr  Zr190  1  0.156968  0.489338  0.667998  1
  Zr  Zr191  1  0.608140  0.274928  0.601164  1
  Zr  Zr192  1  0.530251  0.530449  0.646334  1
  Zr  Zr193  1  0.902104  0.569156  0.622759  1
  Zr  Zr194  1  0.235715  0.235496  0.623315  1
  Zr  Zr195  1  0.568426  0.902361  0.622797  1
  Zr  Zr196  1  0.941463  0.941738  0.601297  1
  Zr  Zr197  1  0.862733  0.196467  0.645903  1
  Zr  Zr198  1  0.196455  0.863159  0.646124  1
  Zr  Zr199  1  0.343131  0.510275  0.656906  1
  Zr  Zr200  1  0.676438  0.176195  0.656750  1
  Zr  Zr201  1  0.715711  0.549844  0.634941  1
  Zr  Zr202  1  0.088370  0.588420  0.612200  1
  Zr  Zr203  1  0.422063  0.255602  0.611836  1
  Zr  Zr204  1  0.754784  0.922348  0.612009  1
  Zr  Zr205  1  0.010296  0.843590  0.657046  1
  Zr  Zr206  1  0.049154  0.216038  0.634781  1
  Zr  Zr207  1  0.382174  0.882676  0.634645  1
  Zr  Zr208  1  0.176125  0.676275  0.656909  1
  Zr  Zr209  1  0.510344  0.343803  0.656977  1
  Zr  Zr210  1  0.549763  0.715404  0.634770  1
  Zr  Zr211  1  0.922137  0.755376  0.612043  1
  Zr  Zr212  1  0.255073  0.422147  0.612021  1
  Zr  Zr213  1  0.588415  0.088452  0.611958  1
  Zr  Zr214  1  0.842815  0.010355  0.656900  1
  Zr  Zr215  1  0.882112  0.382685  0.634074  1
  Zr  Zr216  1  0.216012  0.049724  0.635563  1
  Zr  Zr217  1  0.243765  0.577071  0.712167  1
  Zr  Zr218  1  0.576682  0.243167  0.712165  1
  Zr  Zr219  1  0.619462  0.618886  0.691901  1
  Zr  Zr220  1  0.872500  0.538018  0.731679  1
  Zr  Zr221  1  0.324906  0.324255  0.667210  1
  Zr  Zr222  1  0.539453  0.870638  0.730753  1
  Zr  Zr223  1  0.909935  0.910244  0.712241  1
  Zr  Zr224  1  0.947947  0.285503  0.690319  1
  Zr  Zr225  1  0.285946  0.949317  0.691022  1
  Zr  Zr226  1  0.036448  0.373663  0.731701  1
  Zr  Zr227  1  0.490693  0.158079  0.667174  1
  Zr  Zr228  1  0.410134  0.410504  0.712203  1
  Zr  Zr229  1  0.784735  0.449023  0.690367  1
  Zr  Zr230  1  0.115395  0.119787  0.691017  1
  Zr  Zr231  1  0.449841  0.782030  0.689811  1
  Zr  Zr232  1  0.824540  0.825168  0.667175  1
  Zr  Zr233  1  0.743338  0.076853  0.712126  1
  Zr  Zr234  1  0.077196  0.744324  0.712202  1
  Zr  Zr235  1  0.224493  0.388653  0.722526  1
  Zr  Zr236  1  0.555248  0.056590  0.722528  1
  Zr  Zr237  1  0.596965  0.430767  0.701258  1
  Zr  Zr238  1  0.970897  0.471157  0.677968  1
  Zr  Zr239  1  0.304097  0.137576  0.679787  1
  Zr  Zr240  1  0.637942  0.804013  0.678423  1
  Zr  Zr241  1  0.889825  0.724413  0.722445  1
  Zr  Zr242  1  0.929914  0.096800  0.701164  1
  Zr  Zr243  1  0.263070  0.763431  0.701117  1
  Zr  Zr244  1  0.057103  0.557041  0.723094  1
  Zr  Zr245  1  0.391503  0.224750  0.721783  1
  Zr  Zr246  1  0.430754  0.596404  0.701196  1
  Zr  Zr247  1  0.803684  0.638757  0.678618  1
  Zr  Zr248  1  0.138644  0.302964  0.678867  1
  Zr  Zr249  1  0.469596  0.971575  0.678714  1
  Zr  Zr250  1  0.722620  0.890392  0.722458  1
  Zr  Zr251  1  0.762221  0.262744  0.701093  1
  Zr  Zr252  1  0.097490  0.931430  0.701247  1
