# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.98343047
_cell_length_b   22.35208157
_cell_length_c   46.39345392
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   79.89738821
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr252
_cell_volume   13254.9389798
_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  0.171271  0.769681  0.287677  1
  Zr  Zr2  1  0.692307  0.561566  0.353581  1
  Zr  Zr3  1  0.776800  0.757485  0.303598  1
  Zr  Zr4  1  0.173165  0.271785  0.290356  1
  Zr  Zr5  1  0.115995  0.419413  0.308656  1
  Zr  Zr6  1  0.066627  0.565072  0.328107  1
  Zr  Zr7  1  0.511047  0.438029  0.287642  1
  Zr  Zr8  1  0.449901  0.586875  0.304805  1
  Zr  Zr9  1  0.392500  0.732400  0.323283  1
  Zr  Zr10  1  0.838454  0.104540  0.290184  1
  Zr  Zr11  1  0.783783  0.252003  0.308653  1
  Zr  Zr12  1  0.728660  0.401187  0.327211  1
  Zr  Zr13  1  0.113320  0.918985  0.305648  1
  Zr  Zr14  1  0.057421  0.066390  0.324849  1
  Zr  Zr15  1  0.504553  0.937505  0.289441  1
  Zr  Zr16  1  0.448948  0.085400  0.307968  1
  Zr  Zr17  1  0.392512  0.233399  0.326659  1
  Zr  Zr18  1  0.723470  0.900880  0.323459  1
  Zr  Zr19  1  0.001497  0.685063  0.290718  1
  Zr  Zr20  1  0.676516  0.523943  0.290504  1
  Zr  Zr21  1  0.622869  0.667076  0.308566  1
  Zr  Zr22  1  0.006793  0.187450  0.287991  1
  Zr  Zr23  1  0.946298  0.337210  0.304356  1
  Zr  Zr24  1  0.891708  0.488460  0.323169  1
  Zr  Zr25  1  0.340311  0.354789  0.288699  1
  Zr  Zr26  1  0.286393  0.501518  0.306504  1
  Zr  Zr27  1  0.226990  0.649933  0.325050  1
  Zr  Zr28  1  0.672281  0.021421  0.287642  1
  Zr  Zr29  1  0.611800  0.171002  0.304216  1
  Zr  Zr30  1  0.559178  0.317682  0.323534  1
  Zr  Zr31  1  0.950409  0.833994  0.308682  1
  Zr  Zr32  1  0.892383  0.981878  0.326649  1
  Zr  Zr33  1  0.338621  0.854174  0.288840  1
  Zr  Zr34  1  0.279986  1.002709  0.306441  1
  Zr  Zr35  1  0.224989  0.149353  0.325507  1
  Zr  Zr36  1  0.558560  0.815417  0.326997  1
  Zr  Zr37  1  0.026282  0.726584  0.352160  1
  Zr  Zr38  1  0.548282  0.526627  0.411015  1
  Zr  Zr39  1  0.647897  0.712756  0.371454  1
  Zr  Zr40  1  0.026125  0.232603  0.349200  1
  Zr  Zr41  1  0.972459  0.383956  0.366973  1
  Zr  Zr42  1  0.921340  0.536621  0.386609  1
  Zr  Zr43  1  0.360953  0.396285  0.350918  1
  Zr  Zr44  1  0.308127  0.548506  0.369755  1
  Zr  Zr45  1  0.256492  0.700017  0.388966  1
  Zr  Zr46  1  0.692308  0.066323  0.348768  1
  Zr  Zr47  1  0.640582  0.216481  0.367407  1
  Zr  Zr48  1  0.589351  0.367332  0.387023  1
  Zr  Zr49  1  0.977820  0.880621  0.371691  1
  Zr  Zr50  1  0.925647  0.031612  0.390475  1
  Zr  Zr51  1  0.359783  0.898168  0.350611  1
  Zr  Zr52  1  0.308896  0.048598  0.369775  1
  Zr  Zr53  1  0.257321  0.199011  0.389333  1
  Zr  Zr54  1  0.592169  0.864933  0.390524  1
  Zr  Zr55  1  0.854614  0.644498  0.342549  1
  Zr  Zr56  1  0.523599  0.481489  0.349295  1
  Zr  Zr57  1  0.472954  0.633279  0.368309  1
  Zr  Zr58  1  0.862780  0.147086  0.352646  1
  Zr  Zr59  1  0.810692  0.298253  0.372046  1
  Zr  Zr60  1  0.760136  0.447951  0.391774  1
  Zr  Zr61  1  0.194674  0.314456  0.352746  1
  Zr  Zr62  1  0.144114  0.463645  0.372514  1
  Zr  Zr63  1  0.094203  0.614685  0.391613  1
  Zr  Zr64  1  0.528601  0.980095  0.351802  1
  Zr  Zr65  1  0.476683  0.131494  0.371227  1
  Zr  Zr66  1  0.424835  0.282423  0.390374  1
  Zr  Zr67  1  0.807174  0.800085  0.366941  1
  Zr  Zr68  1  0.755733  0.951019  0.386938  1
  Zr  Zr69  1  0.192951  0.812787  0.349383  1
  Zr  Zr70  1  0.141381  0.965170  0.368741  1
  Zr  Zr71  1  0.089415  0.117286  0.388195  1
  Zr  Zr72  1  0.424231  0.782401  0.387020  1
  Zr  Zr73  1  0.879833  0.691070  0.407812  1
  Zr  Zr74  1  0.407622  0.487559  0.475141  1
  Zr  Zr75  1  0.498081  0.679100  0.430841  1
  Zr  Zr76  1  0.885389  0.191586  0.414713  1
  Zr  Zr77  1  0.835341  0.343201  0.435050  1
  Zr  Zr78  1  0.785280  0.495066  0.454718  1
  Zr  Zr79  1  0.218606  0.358300  0.414894  1
  Zr  Zr80  1  0.168213  0.509992  0.434785  1
  Zr  Zr81  1  0.118467  0.662003  0.454114  1
  Zr  Zr82  1  0.551661  0.024556  0.413843  1
  Zr  Zr83  1  0.501309  0.176980  0.433751  1
  Zr  Zr84  1  0.449904  0.329651  0.453379  1
  Zr  Zr85  1  0.831062  0.845707  0.429586  1
  Zr  Zr86  1  0.781258  0.997704  0.450133  1
  Zr  Zr87  1  0.216461  0.857979  0.411349  1
  Zr  Zr88  1  0.165475  0.011325  0.431053  1
  Zr  Zr89  1  0.114532  0.164546  0.451159  1
  Zr  Zr90  1  0.449291  0.829544  0.450404  1
  Zr  Zr91  1  0.717250  0.607135  0.415338  1
  Zr  Zr92  1  0.383937  0.441754  0.412727  1
  Zr  Zr93  1  0.333058  0.594524  0.432272  1
  Zr  Zr94  1  0.715398  0.110215  0.410578  1
  Zr  Zr95  1  0.664071  0.262407  0.430025  1
  Zr  Zr96  1  0.614384  0.414290  0.449935  1
  Zr  Zr97  1  0.048438  0.277400  0.410869  1
  Zr  Zr98  1  -0.003117  0.429462  0.429681  1
  Zr  Zr99  1  0.947213  0.582066  0.450031  1
  Zr  Zr100  1  0.383295  0.942512  0.412453  1
  Zr  Zr101  1  0.332944  0.094450  0.432528  1
  Zr  Zr102  1  0.283588  0.245441  0.452652  1
  Zr  Zr103  1  0.670238  0.759423  0.434064  1
  Zr  Zr104  1  0.617967  0.911657  0.453613  1
  Zr  Zr105  1  0.050108  0.773185  0.414075  1
  Zr  Zr106  1  0.001876  0.926498  0.434177  1
  Zr  Zr107  1  0.951592  0.078382  0.453695  1
  Zr  Zr108  1  0.282269  0.746897  0.452003  1
  Zr  Zr109  1  0.741792  0.653327  0.477398  1
  Zr  Zr110  1  0.266280  0.450641  0.539804  1
  Zr  Zr111  1  0.357139  0.640328  0.494878  1
  Zr  Zr112  1  0.739011  0.155491  0.472725  1
  Zr  Zr113  1  0.688130  0.308403  0.492507  1
  Zr  Zr114  1  0.638495  0.460742  0.512427  1
  Zr  Zr115  1  0.072296  0.322594  0.473261  1
  Zr  Zr116  1  0.021393  0.474892  0.492539  1
  Zr  Zr117  1  0.971608  0.628025  0.512923  1
  Zr  Zr118  1  0.407486  0.987934  0.474893  1
  Zr  Zr119  1  0.357304  0.140045  0.495349  1
  Zr  Zr120  1  0.308100  0.291713  0.515349  1
  Zr  Zr121  1  0.693611  0.805255  0.496901  1
  Zr  Zr122  1  0.642492  0.957654  0.516324  1
  Zr  Zr123  1  0.074910  0.819533  0.476687  1
  Zr  Zr124  1  0.025732  0.972322  0.496868  1
  Zr  Zr125  1  0.976599  0.124171  0.516543  1
  Zr  Zr126  1  0.306200  0.793034  0.514735  1
  Zr  Zr127  1  0.572091  0.572606  0.473440  1
  Zr  Zr128  1  0.241960  0.404172  0.477202  1
  Zr  Zr129  1  0.191979  0.556097  0.497082  1
  Zr  Zr130  1  0.575438  0.070080  0.476369  1
  Zr  Zr131  1  0.525516  0.222853  0.496252  1
  Zr  Zr132  1  0.474307  0.375985  0.516132  1
  Zr  Zr133  1  0.909091  0.236716  0.477365  1
  Zr  Zr134  1  0.859629  0.389165  0.497765  1
  Zr  Zr135  1  0.809494  0.541497  0.517348  1
  Zr  Zr136  1  0.240220  0.904211  0.473838  1
  Zr  Zr137  1  0.189754  0.057080  0.493421  1
  Zr  Zr138  1  0.138890  0.210766  0.514019  1
  Zr  Zr139  1  0.522163  0.724800  0.493534  1
  Zr  Zr140  1  0.473371  0.875596  0.513477  1
  Zr  Zr141  1  0.904658  0.738210  0.471603  1
  Zr  Zr142  1  0.855517  0.891084  0.492420  1
  Zr  Zr143  1  0.805315  0.043970  0.513068  1
  Zr  Zr144  1  0.142355  0.708012  0.516555  1
  Zr  Zr145  1  0.596526  0.619174  0.536249  1
  Zr  Zr146  1  0.123278  0.415729  0.598929  1
  Zr  Zr147  1  0.216132  0.601786  0.559583  1
  Zr  Zr148  1  0.599450  0.116724  0.539166  1
  Zr  Zr149  1  0.550294  0.268737  0.558858  1
  Zr  Zr150  1  0.498367  0.421790  0.578697  1
  Zr  Zr151  1  0.933378  0.283103  0.540198  1
  Zr  Zr152  1  0.883995  0.435399  0.560596  1
  Zr  Zr153  1  0.833846  0.585928  0.579975  1
  Zr  Zr154  1  0.264502  0.950902  0.536645  1
  Zr  Zr155  1  0.214220  0.102581  0.555847  1
  Zr  Zr156  1  0.162735  0.256947  0.576652  1
  Zr  Zr157  1  0.546687  0.769956  0.556423  1
  Zr  Zr158  1  0.497102  0.921336  0.576028  1
  Zr  Zr159  1  0.929681  0.784657  0.535272  1
  Zr  Zr160  1  0.879628  0.936702  0.555241  1
  Zr  Zr161  1  0.828782  0.090383  0.575667  1
  Zr  Zr162  1  0.165518  0.753648  0.578652  1
  Zr  Zr163  1  0.432089  0.533885  0.537869  1
  Zr  Zr164  1  0.096784  0.368660  0.535994  1
  Zr  Zr165  1  0.046028  0.520726  0.555226  1
  Zr  Zr166  1  0.432493  0.034054  0.537745  1
  Zr  Zr167  1  0.381319  0.186050  0.558095  1
  Zr  Zr168  1  0.332360  0.337536  0.577495  1
  Zr  Zr169  1  0.763593  0.201468  0.534923  1
  Zr  Zr170  1  0.712088  0.354740  0.554769  1
  Zr  Zr171  1  0.661523  0.506999  0.574566  1
  Zr  Zr172  1  0.099441  0.866269  0.539615  1
  Zr  Zr173  1  0.049543  0.018153  0.559684  1
  Zr  Zr174  1  0.001287  0.169907  0.578917  1
  Zr  Zr175  1  0.381168  0.685842  0.557505  1
  Zr  Zr176  1  0.329738  0.838915  0.577038  1
  Zr  Zr177  1  0.766622  0.699106  0.540141  1
  Zr  Zr178  1  0.717268  0.851184  0.559603  1
  Zr  Zr179  1  0.666279  1.003751  0.578591  1
  Zr  Zr180  1  0.995348  0.672886  0.575633  1
  Zr  Zr181  1  0.457428  0.580300  0.601106  1
  Zr  Zr182  1  0.986898  0.378344  0.669409  1
  Zr  Zr183  1  0.070559  0.565807  0.618162  1
  Zr  Zr184  1  0.458598  0.081069  0.600967  1
  Zr  Zr185  1  0.404138  0.232751  0.620794  1
  Zr  Zr186  1  0.354331  0.381647  0.639315  1
  Zr  Zr187  1  0.788901  0.248056  0.596911  1
  Zr  Zr188  1  0.735244  0.402095  0.616842  1
  Zr  Zr189  1  0.685276  0.549818  0.636977  1
  Zr  Zr190  1  0.124973  0.913512  0.602895  1
  Zr  Zr191  1  0.073313  0.064723  0.622436  1
  Zr  Zr192  1  0.026745  0.213971  0.640921  1
  Zr  Zr193  1  0.405181  0.732207  0.619805  1
  Zr  Zr194  1  0.351677  0.883425  0.638998  1
  Zr  Zr195  1  0.791738  0.746223  0.603072  1
  Zr  Zr196  1  0.740537  0.898101  0.622099  1
  Zr  Zr197  1  0.688959  0.048695  0.640520  1
  Zr  Zr198  1  0.017799  0.717009  0.637752  1
  Zr  Zr199  1  0.291902  0.497410  0.602914  1
  Zr  Zr200  1  0.958875  0.330622  0.603537  1
  Zr  Zr201  1  0.909883  0.479369  0.624111  1
  Zr  Zr202  1  0.290154  0.998074  0.599842  1
  Zr  Zr203  1  0.239172  0.148506  0.618126  1
  Zr  Zr204  1  0.183143  0.302868  0.638937  1
  Zr  Zr205  1  0.624109  0.164167  0.602374  1
  Zr  Zr206  1  0.575233  0.314849  0.621703  1
  Zr  Zr207  1  0.520861  0.465182  0.641163  1
  Zr  Zr208  1  0.955484  0.831840  0.599005  1
  Zr  Zr209  1  0.903739  0.983212  0.617859  1
  Zr  Zr210  1  0.851595  0.136369  0.637867  1
  Zr  Zr211  1  0.239723  0.648031  0.622039  1
  Zr  Zr212  1  0.187709  0.797618  0.640392  1
  Zr  Zr213  1  0.622906  0.665182  0.599842  1
  Zr  Zr214  1  0.570679  0.816030  0.619145  1
  Zr  Zr215  1  0.519099  0.966024  0.638053  1
  Zr  Zr216  1  0.855882  0.630221  0.641610  1
  Zr  Zr217  1  0.323152  0.547763  0.666225  1
  Zr  Zr218  1  0.826318  0.326833  0.718783  1
  Zr  Zr219  1  0.937567  0.526961  0.686999  1
  Zr  Zr220  1  0.322844  0.048683  0.663508  1
  Zr  Zr221  1  0.266885  0.195553  0.681325  1
  Zr  Zr222  1  0.211894  0.343384  0.701277  1
  Zr  Zr223  1  0.655750  0.214167  0.666199  1
  Zr  Zr224  1  0.605294  0.359852  0.685808  1
  Zr  Zr225  1  0.541165  0.511639  0.702402  1
  Zr  Zr226  1  0.989760  0.882537  0.662920  1
  Zr  Zr227  1  0.931643  0.030652  0.681114  1
  Zr  Zr228  1  0.873777  0.181290  0.700953  1
  Zr  Zr229  1  0.269932  0.694052  0.685173  1
  Zr  Zr230  1  0.209663  0.843504  0.701487  1
  Zr  Zr231  1  0.657278  0.715535  0.663709  1
  Zr  Zr232  1  0.601091  0.862431  0.682389  1
  Zr  Zr233  1  0.543310  0.010076  0.700091  1
  Zr  Zr234  1  0.875755  0.677141  0.702357  1
  Zr  Zr235  1  0.153776  0.463618  0.663230  1
  Zr  Zr236  1  0.819541  0.296055  0.657948  1
  Zr  Zr237  1  0.763653  0.447162  0.681257  1
  Zr  Zr238  1  0.157359  0.965063  0.666434  1
  Zr  Zr239  1  0.101964  0.110731  0.686031  1
  Zr  Zr240  1  0.049226  0.256938  0.703811  1
  Zr  Zr241  1  0.490875  0.131507  0.664620  1
  Zr  Zr242  1  0.435271  0.278339  0.684088  1
  Zr  Zr243  1  0.377948  0.426058  0.700912  1
  Zr  Zr244  1  0.825123  0.798100  0.666166  1
  Zr  Zr245  1  0.770220  0.944750  0.685234  1
  Zr  Zr246  1  0.710199  0.093871  0.702196  1
  Zr  Zr247  1  0.098706  0.612488  0.681578  1
  Zr  Zr248  1  0.044185  0.760172  0.700079  1
  Zr  Zr249  1  0.490559  0.631479  0.664228  1
  Zr  Zr250  1  0.434421  0.778770  0.682923  1
  Zr  Zr251  1  0.377164  0.927017  0.700877  1
  Zr  Zr252  1  0.709974  0.593138  0.699661  1
