# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.91251210
_cell_length_b   16.87866439
_cell_length_c   47.09887540
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.12534020
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr252
_cell_volume   13410.039165
_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  0.258133  0.767211  0.285355  1
  Zr  Zr2  1  0.263457  0.407816  0.303851  1
  Zr  Zr3  1  0.439351  0.383276  0.323658  1
  Zr  Zr4  1  0.591466  0.433877  0.285355  1
  Zr  Zr5  1  0.272684  0.049942  0.323658  1
  Zr  Zr6  1  0.424799  0.100544  0.285355  1
  Zr  Zr7  1  0.430124  0.741150  0.303851  1
  Zr  Zr8  1  0.606017  0.716609  0.323658  1
  Zr  Zr9  1  0.758133  0.767211  0.285355  1
  Zr  Zr10  1  0.763457  0.407816  0.303851  1
  Zr  Zr11  1  0.939351  0.383276  0.323658  1
  Zr  Zr12  1  0.091466  0.433877  0.285355  1
  Zr  Zr13  1  0.596791  0.074483  0.303851  1
  Zr  Zr14  1  0.772684  0.049942  0.323658  1
  Zr  Zr15  1  0.924799  0.100544  0.285355  1
  Zr  Zr16  1  0.930124  0.741150  0.303851  1
  Zr  Zr17  1  0.106017  0.716609  0.323658  1
  Zr  Zr18  1  0.096791  0.074483  0.303851  1
  Zr  Zr19  1  0.228993  0.870865  0.337927  1
  Zr  Zr20  1  0.210663  0.584724  0.296514  1
  Zr  Zr21  1  0.387939  0.561063  0.315837  1
  Zr  Zr22  1  0.562326  0.537531  0.337927  1
  Zr  Zr23  1  0.221272  0.227730  0.315837  1
  Zr  Zr24  1  0.395659  0.204198  0.337927  1
  Zr  Zr25  1  0.377330  0.918057  0.296514  1
  Zr  Zr26  1  0.554605  0.894397  0.315837  1
  Zr  Zr27  1  0.728993  0.870865  0.337927  1
  Zr  Zr28  1  0.710663  0.584724  0.296514  1
  Zr  Zr29  1  0.887939  0.561063  0.315837  1
  Zr  Zr30  1  0.062326  0.537531  0.337927  1
  Zr  Zr31  1  0.543997  0.251390  0.296514  1
  Zr  Zr32  1  0.721272  0.227730  0.315837  1
  Zr  Zr33  1  0.895659  0.204198  0.337927  1
  Zr  Zr34  1  0.877330  0.918057  0.296514  1
  Zr  Zr35  1  0.054605  0.894397  0.315837  1
  Zr  Zr36  1  0.043997  0.251390  0.296514  1
  Zr  Zr37  1  0.284354  0.695310  0.345614  1
  Zr  Zr38  1  0.294722  0.338405  0.366591  1
  Zr  Zr39  1  0.472361  0.314394  0.386886  1
  Zr  Zr40  1  0.617687  0.361976  0.345614  1
  Zr  Zr41  1  0.305694  0.981060  0.386886  1
  Zr  Zr42  1  0.451020  0.028643  0.345614  1
  Zr  Zr43  1  0.461388  0.671738  0.366591  1
  Zr  Zr44  1  0.639028  0.647727  0.386886  1
  Zr  Zr45  1  0.784354  0.695310  0.345614  1
  Zr  Zr46  1  0.794722  0.338405  0.366591  1
  Zr  Zr47  1  0.972361  0.314394  0.386886  1
  Zr  Zr48  1  0.117687  0.361976  0.345614  1
  Zr  Zr49  1  0.628055  0.005072  0.366591  1
  Zr  Zr50  1  0.805694  0.981060  0.386886  1
  Zr  Zr51  1  0.951020  0.028643  0.345614  1
  Zr  Zr52  1  0.961388  0.671738  0.366591  1
  Zr  Zr53  1  0.139028  0.647727  0.386886  1
  Zr  Zr54  1  0.128055  0.005072  0.366591  1
  Zr  Zr55  1  0.258581  0.799356  0.400712  1
  Zr  Zr56  1  0.238663  0.513001  0.357974  1
  Zr  Zr57  1  0.415069  0.489249  0.379038  1
  Zr  Zr58  1  0.591914  0.466022  0.400712  1
  Zr  Zr59  1  0.248403  0.155915  0.379038  1
  Zr  Zr60  1  0.425247  0.132689  0.400712  1
  Zr  Zr61  1  0.405329  0.846334  0.357974  1
  Zr  Zr62  1  0.581736  0.822582  0.379038  1
  Zr  Zr63  1  0.758581  0.799356  0.400712  1
  Zr  Zr64  1  0.738663  0.513001  0.357974  1
  Zr  Zr65  1  0.915069  0.489249  0.379038  1
  Zr  Zr66  1  0.091914  0.466022  0.400712  1
  Zr  Zr67  1  0.571996  0.179667  0.357974  1
  Zr  Zr68  1  0.748403  0.155915  0.379038  1
  Zr  Zr69  1  0.925247  0.132689  0.400712  1
  Zr  Zr70  1  0.905329  0.846334  0.357974  1
  Zr  Zr71  1  0.081736  0.822582  0.379038  1
  Zr  Zr72  1  0.071996  0.179667  0.357974  1
  Zr  Zr73  1  0.315661  0.623870  0.407822  1
  Zr  Zr74  1  0.325897  0.267273  0.428558  1
  Zr  Zr75  1  0.502875  0.244249  0.449587  1
  Zr  Zr76  1  0.648994  0.290537  0.407822  1
  Zr  Zr77  1  0.336209  0.910915  0.449587  1
  Zr  Zr78  1  0.482327  0.957203  0.407822  1
  Zr  Zr79  1  0.492564  0.600607  0.428558  1
  Zr  Zr80  1  0.669542  0.577582  0.449587  1
  Zr  Zr81  1  0.815661  0.623870  0.407822  1
  Zr  Zr82  1  0.825897  0.267273  0.428558  1
  Zr  Zr83  1  1.002875  0.244249  0.449587  1
  Zr  Zr84  1  0.148994  0.290537  0.407822  1
  Zr  Zr85  1  0.659230  0.933940  0.428558  1
  Zr  Zr86  1  0.836209  0.910915  0.449587  1
  Zr  Zr87  1  0.982327  0.957203  0.407822  1
  Zr  Zr88  1  0.992564  0.600607  0.428558  1
  Zr  Zr89  1  0.169542  0.577582  0.449587  1
  Zr  Zr90  1  0.159230  0.933940  0.428558  1
  Zr  Zr91  1  0.288685  0.728701  0.463067  1
  Zr  Zr92  1  0.268376  0.442647  0.421248  1
  Zr  Zr93  1  0.444950  0.418832  0.442072  1
  Zr  Zr94  1  0.622018  0.395368  0.463067  1
  Zr  Zr95  1  0.278283  0.085499  0.442072  1
  Zr  Zr96  1  0.455352  0.062035  0.463067  1
  Zr  Zr97  1  0.435042  0.775981  0.421248  1
  Zr  Zr98  1  0.611616  0.752165  0.442072  1
  Zr  Zr99  1  0.788685  0.728701  0.463067  1
  Zr  Zr100  1  0.768376  0.442647  0.421248  1
  Zr  Zr101  1  0.944950  0.418832  0.442072  1
  Zr  Zr102  1  0.122018  0.395368  0.463067  1
  Zr  Zr103  1  0.601709  0.109314  0.421248  1
  Zr  Zr104  1  0.778283  0.085499  0.442072  1
  Zr  Zr105  1  0.955352  0.062035  0.463067  1
  Zr  Zr106  1  0.935042  0.775981  0.421248  1
  Zr  Zr107  1  0.111616  0.752165  0.442072  1
  Zr  Zr108  1  0.101709  0.109314  0.421248  1
  Zr  Zr109  1  0.346385  0.553816  0.470375  1
  Zr  Zr110  1  0.356576  0.196916  0.491126  1
  Zr  Zr111  1  0.533374  0.173577  0.512089  1
  Zr  Zr112  1  0.679718  0.220483  0.470375  1
  Zr  Zr113  1  0.366707  0.840243  0.512089  1
  Zr  Zr114  1  0.513052  0.887150  0.470375  1
  Zr  Zr115  1  0.523242  0.530249  0.491126  1
  Zr  Zr116  1  0.700041  0.506910  0.512089  1
  Zr  Zr117  1  0.846385  0.553816  0.470375  1
  Zr  Zr118  1  0.856576  0.196916  0.491126  1
  Zr  Zr119  1  0.033374  0.173577  0.512089  1
  Zr  Zr120  1  0.179718  0.220483  0.470375  1
  Zr  Zr121  1  0.689909  0.863582  0.491126  1
  Zr  Zr122  1  0.866707  0.840243  0.512089  1
  Zr  Zr123  1  0.013052  0.887150  0.470375  1
  Zr  Zr124  1  0.023242  0.530249  0.491126  1
  Zr  Zr125  1  0.200041  0.506910  0.512089  1
  Zr  Zr126  1  0.189909  0.863582  0.491126  1
  Zr  Zr127  1  0.319174  0.658282  0.525587  1
  Zr  Zr128  1  0.298852  0.371855  0.483872  1
  Zr  Zr129  1  0.475650  0.348516  0.504835  1
  Zr  Zr130  1  0.652507  0.324949  0.525587  1
  Zr  Zr131  1  0.308983  0.015183  0.504835  1
  Zr  Zr132  1  0.485841  0.991615  0.525587  1
  Zr  Zr133  1  0.465518  0.705188  0.483872  1
  Zr  Zr134  1  0.642317  0.681849  0.504835  1
  Zr  Zr135  1  0.819174  0.658282  0.525587  1
  Zr  Zr136  1  0.798852  0.371855  0.483872  1
  Zr  Zr137  1  0.975650  0.348516  0.504835  1
  Zr  Zr138  1  0.152507  0.324949  0.525587  1
  Zr  Zr139  1  0.632185  0.038522  0.483872  1
  Zr  Zr140  1  0.808983  0.015183  0.504835  1
  Zr  Zr141  1  0.985841  0.991615  0.525587  1
  Zr  Zr142  1  0.965518  0.705188  0.483872  1
  Zr  Zr143  1  0.142317  0.681849  0.504835  1
  Zr  Zr144  1  0.132185  0.038522  0.483872  1
  Zr  Zr145  1  0.376874  0.483397  0.532895  1
  Zr  Zr146  1  0.387276  0.126600  0.553889  1
  Zr  Zr147  1  0.563850  0.102784  0.574713  1
  Zr  Zr148  1  0.710208  0.150064  0.532895  1
  Zr  Zr149  1  0.397183  0.769451  0.574713  1
  Zr  Zr150  1  0.543541  0.816730  0.532895  1
  Zr  Zr151  1  0.553943  0.459933  0.553889  1
  Zr  Zr152  1  0.730517  0.436118  0.574713  1
  Zr  Zr153  1  0.876874  0.483397  0.532895  1
  Zr  Zr154  1  0.887276  0.126600  0.553889  1
  Zr  Zr155  1  0.063850  0.102784  0.574713  1
  Zr  Zr156  1  0.210208  0.150064  0.532895  1
  Zr  Zr157  1  0.720610  0.793266  0.553889  1
  Zr  Zr158  1  0.897183  0.769451  0.574713  1
  Zr  Zr159  1  0.043541  0.816730  0.532895  1
  Zr  Zr160  1  0.053943  0.459933  0.553889  1
  Zr  Zr161  1  0.230517  0.436118  0.574713  1
  Zr  Zr162  1  0.220610  0.793266  0.553889  1
  Zr  Zr163  1  0.349899  0.588228  0.588140  1
  Zr  Zr164  1  0.329350  0.301183  0.546375  1
  Zr  Zr165  1  0.506329  0.278159  0.567404  1
  Zr  Zr166  1  0.683232  0.254895  0.588140  1
  Zr  Zr167  1  0.339662  0.944825  0.567404  1
  Zr  Zr168  1  0.516565  0.921562  0.588140  1
  Zr  Zr169  1  0.496017  0.634516  0.546375  1
  Zr  Zr170  1  0.672996  0.611492  0.567404  1
  Zr  Zr171  1  0.849899  0.588228  0.588140  1
  Zr  Zr172  1  0.829350  0.301183  0.546375  1
  Zr  Zr173  1  0.006329  0.278159  0.567404  1
  Zr  Zr174  1  0.183232  0.254895  0.588140  1
  Zr  Zr175  1  0.662684  0.967850  0.546375  1
  Zr  Zr176  1  0.839662  0.944825  0.567404  1
  Zr  Zr177  1  0.016565  0.921562  0.588140  1
  Zr  Zr178  1  0.996017  0.634516  0.546375  1
  Zr  Zr179  1  0.172996  0.611492  0.567404  1
  Zr  Zr180  1  0.162684  0.967850  0.546375  1
  Zr  Zr181  1  0.406979  0.412743  0.595250  1
  Zr  Zr182  1  0.417157  0.056183  0.616924  1
  Zr  Zr183  1  0.593563  0.032431  0.637988  1
  Zr  Zr184  1  0.740312  0.079409  0.595250  1
  Zr  Zr185  1  0.426896  0.699098  0.637988  1
  Zr  Zr186  1  0.573645  0.746076  0.595250  1
  Zr  Zr187  1  0.583823  0.389516  0.616924  1
  Zr  Zr188  1  0.760230  0.365764  0.637988  1
  Zr  Zr189  1  0.906979  0.412743  0.595250  1
  Zr  Zr190  1  0.917157  0.056183  0.616924  1
  Zr  Zr191  1  0.093563  0.032431  0.637988  1
  Zr  Zr192  1  0.240312  0.079409  0.595250  1
  Zr  Zr193  1  0.750490  0.722850  0.616924  1
  Zr  Zr194  1  0.926896  0.699098  0.637988  1
  Zr  Zr195  1  0.073645  0.746076  0.595250  1
  Zr  Zr196  1  0.083823  0.389516  0.616924  1
  Zr  Zr197  1  0.260230  0.365764  0.637988  1
  Zr  Zr198  1  0.250490  0.722850  0.616924  1
  Zr  Zr199  1  0.381205  0.516789  0.650347  1
  Zr  Zr200  1  0.359865  0.231038  0.609075  1
  Zr  Zr201  1  0.537504  0.207027  0.629370  1
  Zr  Zr202  1  0.714539  0.183455  0.650347  1
  Zr  Zr203  1  0.370837  0.873694  0.629370  1
  Zr  Zr204  1  0.547872  0.850122  0.650347  1
  Zr  Zr205  1  0.526531  0.564371  0.609075  1
  Zr  Zr206  1  0.704171  0.540360  0.629370  1
  Zr  Zr207  1  0.881205  0.516789  0.650347  1
  Zr  Zr208  1  0.859865  0.231038  0.609075  1
  Zr  Zr209  1  0.037504  0.207027  0.629370  1
  Zr  Zr210  1  0.214539  0.183455  0.650347  1
  Zr  Zr211  1  0.693198  0.897705  0.609075  1
  Zr  Zr212  1  0.870837  0.873694  0.629370  1
  Zr  Zr213  1  0.047872  0.850122  0.650347  1
  Zr  Zr214  1  0.026531  0.564371  0.609075  1
  Zr  Zr215  1  0.204171  0.540360  0.629370  1
  Zr  Zr216  1  0.193198  0.897705  0.609075  1
  Zr  Zr217  1  0.436566  0.341234  0.658035  1
  Zr  Zr218  1  0.444287  0.984368  0.680125  1
  Zr  Zr219  1  0.621562  0.960708  0.699447  1
  Zr  Zr220  1  0.769900  0.007901  0.658035  1
  Zr  Zr221  1  0.454896  0.627375  0.699447  1
  Zr  Zr222  1  0.603233  0.674567  0.658035  1
  Zr  Zr223  1  0.610954  0.317702  0.680125  1
  Zr  Zr224  1  0.788229  0.294041  0.699447  1
  Zr  Zr225  1  0.936566  0.341234  0.658035  1
  Zr  Zr226  1  0.944287  0.984368  0.680125  1
  Zr  Zr227  1  0.121562  0.960708  0.699447  1
  Zr  Zr228  1  0.269900  0.007901  0.658035  1
  Zr  Zr229  1  0.777621  0.651035  0.680125  1
  Zr  Zr230  1  0.954896  0.627375  0.699447  1
  Zr  Zr231  1  0.103233  0.674567  0.658035  1
  Zr  Zr232  1  0.110954  0.317702  0.680125  1
  Zr  Zr233  1  0.288229  0.294041  0.699447  1
  Zr  Zr234  1  0.277621  0.651035  0.680125  1
  Zr  Zr235  1  0.407426  0.444888  0.710607  1
  Zr  Zr236  1  0.392875  0.162156  0.672303  1
  Zr  Zr237  1  0.568769  0.137615  0.692110  1
  Zr  Zr238  1  0.740760  0.111554  0.710607  1
  Zr  Zr239  1  0.402102  0.804282  0.692110  1
  Zr  Zr240  1  0.574093  0.778221  0.710607  1
  Zr  Zr241  1  0.559542  0.495490  0.672303  1
  Zr  Zr242  1  0.735435  0.470949  0.692110  1
  Zr  Zr243  1  0.907426  0.444888  0.710607  1
  Zr  Zr244  1  0.892875  0.162156  0.672303  1
  Zr  Zr245  1  0.068769  0.137615  0.692110  1
  Zr  Zr246  1  0.240760  0.111554  0.710607  1
  Zr  Zr247  1  0.726209  0.828823  0.672303  1
  Zr  Zr248  1  0.902102  0.804282  0.692110  1
  Zr  Zr249  1  0.074093  0.778221  0.710607  1
  Zr  Zr250  1  0.059542  0.495490  0.672303  1
  Zr  Zr251  1  0.235435  0.470949  0.692110  1
  Zr  Zr252  1  0.226209  0.828823  0.672303  1
