# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.91189117
_cell_length_b   16.87858100
_cell_length_c   47.09980501
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.12533851
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr252
_cell_volume   13409.7452724
_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  0.258143  0.767221  0.285344  1
  Zr  Zr2  1  0.263470  0.407824  0.303841  1
  Zr  Zr3  1  0.439364  0.383280  0.323649  1
  Zr  Zr4  1  0.591476  0.433888  0.285344  1
  Zr  Zr5  1  0.272697  0.049947  0.323649  1
  Zr  Zr6  1  0.424810  0.100555  0.285344  1
  Zr  Zr7  1  0.430137  0.741157  0.303841  1
  Zr  Zr8  1  0.606031  0.716614  0.323649  1
  Zr  Zr9  1  0.758143  0.767221  0.285344  1
  Zr  Zr10  1  0.763470  0.407824  0.303841  1
  Zr  Zr11  1  0.939364  0.383280  0.323649  1
  Zr  Zr12  1  0.091476  0.433888  0.285344  1
  Zr  Zr13  1  0.596804  0.074490  0.303841  1
  Zr  Zr14  1  0.772697  0.049947  0.323649  1
  Zr  Zr15  1  0.924810  0.100555  0.285344  1
  Zr  Zr16  1  0.930137  0.741157  0.303841  1
  Zr  Zr17  1  0.106031  0.716614  0.323649  1
  Zr  Zr18  1  0.096804  0.074490  0.303841  1
  Zr  Zr19  1  0.229013  0.870870  0.337917  1
  Zr  Zr20  1  0.210682  0.584732  0.296503  1
  Zr  Zr21  1  0.387960  0.561070  0.315825  1
  Zr  Zr22  1  0.562346  0.537537  0.337917  1
  Zr  Zr23  1  0.221293  0.227736  0.315825  1
  Zr  Zr24  1  0.395680  0.204204  0.337917  1
  Zr  Zr25  1  0.377349  0.918066  0.296503  1
  Zr  Zr26  1  0.554627  0.894403  0.315825  1
  Zr  Zr27  1  0.729013  0.870870  0.337917  1
  Zr  Zr28  1  0.710682  0.584732  0.296503  1
  Zr  Zr29  1  0.887960  0.561070  0.315825  1
  Zr  Zr30  1  0.062346  0.537537  0.337917  1
  Zr  Zr31  1  0.544016  0.251399  0.296503  1
  Zr  Zr32  1  0.721293  0.227736  0.315825  1
  Zr  Zr33  1  0.895680  0.204204  0.337917  1
  Zr  Zr34  1  0.877349  0.918066  0.296503  1
  Zr  Zr35  1  0.054627  0.894403  0.315825  1
  Zr  Zr36  1  0.044016  0.251399  0.296503  1
  Zr  Zr37  1  0.284368  0.695315  0.345604  1
  Zr  Zr38  1  0.294736  0.338410  0.366581  1
  Zr  Zr39  1  0.472376  0.314399  0.386877  1
  Zr  Zr40  1  0.617701  0.361982  0.345604  1
  Zr  Zr41  1  0.305709  0.981065  0.386877  1
  Zr  Zr42  1  0.451035  0.028648  0.345604  1
  Zr  Zr43  1  0.461402  0.671743  0.366581  1
  Zr  Zr44  1  0.639043  0.647732  0.386877  1
  Zr  Zr45  1  0.784368  0.695315  0.345604  1
  Zr  Zr46  1  0.794736  0.338410  0.366581  1
  Zr  Zr47  1  0.972376  0.314399  0.386877  1
  Zr  Zr48  1  0.117701  0.361982  0.345604  1
  Zr  Zr49  1  0.628069  0.005076  0.366581  1
  Zr  Zr50  1  0.805709  0.981065  0.386877  1
  Zr  Zr51  1  0.951035  0.028648  0.345604  1
  Zr  Zr52  1  0.961402  0.671743  0.366581  1
  Zr  Zr53  1  0.139043  0.647732  0.386877  1
  Zr  Zr54  1  0.128069  0.005076  0.366581  1
  Zr  Zr55  1  0.258602  0.799361  0.400701  1
  Zr  Zr56  1  0.238684  0.513007  0.357963  1
  Zr  Zr57  1  0.415090  0.489254  0.379027  1
  Zr  Zr58  1  0.591935  0.466028  0.400701  1
  Zr  Zr59  1  0.248423  0.155921  0.379027  1
  Zr  Zr60  1  0.425268  0.132694  0.400701  1
  Zr  Zr61  1  0.405350  0.846340  0.357963  1
  Zr  Zr62  1  0.581756  0.822588  0.379027  1
  Zr  Zr63  1  0.758602  0.799361  0.400701  1
  Zr  Zr64  1  0.738684  0.513007  0.357963  1
  Zr  Zr65  1  0.915090  0.489254  0.379027  1
  Zr  Zr66  1  0.091935  0.466028  0.400701  1
  Zr  Zr67  1  0.572017  0.179674  0.357963  1
  Zr  Zr68  1  0.748423  0.155921  0.379027  1
  Zr  Zr69  1  0.925268  0.132694  0.400701  1
  Zr  Zr70  1  0.905350  0.846340  0.357963  1
  Zr  Zr71  1  0.081756  0.822588  0.379027  1
  Zr  Zr72  1  0.072017  0.179674  0.357963  1
  Zr  Zr73  1  0.315675  0.623874  0.407812  1
  Zr  Zr74  1  0.325912  0.267277  0.428548  1
  Zr  Zr75  1  0.502891  0.244252  0.449577  1
  Zr  Zr76  1  0.649009  0.290541  0.407812  1
  Zr  Zr77  1  0.336224  0.910919  0.449577  1
  Zr  Zr78  1  0.482342  0.957208  0.407812  1
  Zr  Zr79  1  0.492579  0.600610  0.428548  1
  Zr  Zr80  1  0.669557  0.577585  0.449577  1
  Zr  Zr81  1  0.815675  0.623874  0.407812  1
  Zr  Zr82  1  0.825912  0.267277  0.428548  1
  Zr  Zr83  1  1.002891  0.244252  0.449577  1
  Zr  Zr84  1  0.149009  0.290541  0.407812  1
  Zr  Zr85  1  0.659245  0.933944  0.428548  1
  Zr  Zr86  1  0.836224  0.910919  0.449577  1
  Zr  Zr87  1  0.982342  0.957208  0.407812  1
  Zr  Zr88  1  0.992579  0.600610  0.428548  1
  Zr  Zr89  1  0.169557  0.577585  0.449577  1
  Zr  Zr90  1  0.159245  0.933944  0.428548  1
  Zr  Zr91  1  0.288706  0.728706  0.463056  1
  Zr  Zr92  1  0.268397  0.442652  0.421237  1
  Zr  Zr93  1  0.444971  0.418837  0.442062  1
  Zr  Zr94  1  0.622039  0.395372  0.463056  1
  Zr  Zr95  1  0.278304  0.085503  0.442062  1
  Zr  Zr96  1  0.455373  0.062039  0.463056  1
  Zr  Zr97  1  0.435064  0.775986  0.421237  1
  Zr  Zr98  1  0.611637  0.752170  0.442062  1
  Zr  Zr99  1  0.788706  0.728706  0.463056  1
  Zr  Zr100  1  0.768397  0.442652  0.421237  1
  Zr  Zr101  1  0.944971  0.418837  0.442062  1
  Zr  Zr102  1  0.122039  0.395372  0.463056  1
  Zr  Zr103  1  0.601730  0.109319  0.421237  1
  Zr  Zr104  1  0.778304  0.085503  0.442062  1
  Zr  Zr105  1  0.955373  0.062039  0.463056  1
  Zr  Zr106  1  0.935064  0.775986  0.421237  1
  Zr  Zr107  1  0.111637  0.752170  0.442062  1
  Zr  Zr108  1  0.101730  0.109319  0.421237  1
  Zr  Zr109  1  0.346401  0.553819  0.470365  1
  Zr  Zr110  1  0.356591  0.196918  0.491117  1
  Zr  Zr111  1  0.533390  0.173579  0.512080  1
  Zr  Zr112  1  0.679734  0.220486  0.470365  1
  Zr  Zr113  1  0.366723  0.840246  0.512080  1
  Zr  Zr114  1  0.513067  0.887153  0.470365  1
  Zr  Zr115  1  0.523258  0.530252  0.491117  1
  Zr  Zr116  1  0.700056  0.506912  0.512080  1
  Zr  Zr117  1  0.846401  0.553819  0.470365  1
  Zr  Zr118  1  0.856591  0.196918  0.491117  1
  Zr  Zr119  1  0.033390  0.173579  0.512080  1
  Zr  Zr120  1  0.179734  0.220486  0.470365  1
  Zr  Zr121  1  0.689925  0.863585  0.491117  1
  Zr  Zr122  1  0.866723  0.840246  0.512080  1
  Zr  Zr123  1  0.013067  0.887153  0.470365  1
  Zr  Zr124  1  0.023258  0.530252  0.491117  1
  Zr  Zr125  1  0.200056  0.506912  0.512080  1
  Zr  Zr126  1  0.189925  0.863585  0.491117  1
  Zr  Zr127  1  0.319196  0.658285  0.525576  1
  Zr  Zr128  1  0.298873  0.371859  0.483862  1
  Zr  Zr129  1  0.475672  0.348519  0.504825  1
  Zr  Zr130  1  0.652529  0.324952  0.525576  1
  Zr  Zr131  1  0.309005  0.015186  0.504825  1
  Zr  Zr132  1  0.485862  0.991618  0.525576  1
  Zr  Zr133  1  0.465540  0.705192  0.483862  1
  Zr  Zr134  1  0.642338  0.681853  0.504825  1
  Zr  Zr135  1  0.819196  0.658285  0.525576  1
  Zr  Zr136  1  0.798873  0.371859  0.483862  1
  Zr  Zr137  1  0.975672  0.348519  0.504825  1
  Zr  Zr138  1  0.152529  0.324952  0.525576  1
  Zr  Zr139  1  0.632207  0.038526  0.483862  1
  Zr  Zr140  1  0.809005  0.015186  0.504825  1
  Zr  Zr141  1  0.985862  0.991618  0.525576  1
  Zr  Zr142  1  0.965540  0.705192  0.483862  1
  Zr  Zr143  1  0.142338  0.681853  0.504825  1
  Zr  Zr144  1  0.132207  0.038526  0.483862  1
  Zr  Zr145  1  0.376890  0.483399  0.532885  1
  Zr  Zr146  1  0.387292  0.126601  0.553880  1
  Zr  Zr147  1  0.563866  0.102786  0.574704  1
  Zr  Zr148  1  0.710224  0.150066  0.532885  1
  Zr  Zr149  1  0.397199  0.769452  0.574704  1
  Zr  Zr150  1  0.543557  0.816732  0.532885  1
  Zr  Zr151  1  0.553959  0.459935  0.553880  1
  Zr  Zr152  1  0.730533  0.436119  0.574704  1
  Zr  Zr153  1  0.876890  0.483399  0.532885  1
  Zr  Zr154  1  0.887292  0.126601  0.553880  1
  Zr  Zr155  1  0.063866  0.102786  0.574704  1
  Zr  Zr156  1  0.210224  0.150066  0.532885  1
  Zr  Zr157  1  0.720626  0.793268  0.553880  1
  Zr  Zr158  1  0.897199  0.769452  0.574704  1
  Zr  Zr159  1  0.043557  0.816732  0.532885  1
  Zr  Zr160  1  0.053959  0.459935  0.553880  1
  Zr  Zr161  1  0.230533  0.436119  0.574704  1
  Zr  Zr162  1  0.220626  0.793268  0.553880  1
  Zr  Zr163  1  0.349921  0.588230  0.588129  1
  Zr  Zr164  1  0.329372  0.301186  0.546365  1
  Zr  Zr165  1  0.506351  0.278161  0.567394  1
  Zr  Zr166  1  0.683254  0.254897  0.588129  1
  Zr  Zr167  1  0.339684  0.944828  0.567394  1
  Zr  Zr168  1  0.516588  0.921564  0.588129  1
  Zr  Zr169  1  0.496039  0.634519  0.546365  1
  Zr  Zr170  1  0.673018  0.611494  0.567394  1
  Zr  Zr171  1  0.849921  0.588230  0.588129  1
  Zr  Zr172  1  0.829372  0.301186  0.546365  1
  Zr  Zr173  1  0.006351  0.278161  0.567394  1
  Zr  Zr174  1  0.183254  0.254897  0.588129  1
  Zr  Zr175  1  0.662706  0.967852  0.546365  1
  Zr  Zr176  1  0.839684  0.944828  0.567394  1
  Zr  Zr177  1  0.016588  0.921564  0.588129  1
  Zr  Zr178  1  0.996039  0.634519  0.546365  1
  Zr  Zr179  1  0.173018  0.611494  0.567394  1
  Zr  Zr180  1  0.162706  0.967852  0.546365  1
  Zr  Zr181  1  0.406995  0.412744  0.595241  1
  Zr  Zr182  1  0.417173  0.056183  0.616915  1
  Zr  Zr183  1  0.593579  0.032431  0.637979  1
  Zr  Zr184  1  0.740328  0.079410  0.595241  1
  Zr  Zr185  1  0.426913  0.699097  0.637979  1
  Zr  Zr186  1  0.573661  0.746077  0.595241  1
  Zr  Zr187  1  0.583840  0.389517  0.616915  1
  Zr  Zr188  1  0.760246  0.365764  0.637979  1
  Zr  Zr189  1  0.906995  0.412744  0.595241  1
  Zr  Zr190  1  0.917173  0.056183  0.616915  1
  Zr  Zr191  1  0.093579  0.032431  0.637979  1
  Zr  Zr192  1  0.240328  0.079410  0.595241  1
  Zr  Zr193  1  0.750507  0.722850  0.616915  1
  Zr  Zr194  1  0.926913  0.699097  0.637979  1
  Zr  Zr195  1  0.073661  0.746077  0.595241  1
  Zr  Zr196  1  0.083840  0.389517  0.616915  1
  Zr  Zr197  1  0.260246  0.365764  0.637979  1
  Zr  Zr198  1  0.250507  0.722850  0.616915  1
  Zr  Zr199  1  0.381228  0.516789  0.650338  1
  Zr  Zr200  1  0.359887  0.231039  0.609065  1
  Zr  Zr201  1  0.537527  0.207028  0.629360  1
  Zr  Zr202  1  0.714562  0.183456  0.650338  1
  Zr  Zr203  1  0.370861  0.873695  0.629360  1
  Zr  Zr204  1  0.547895  0.850123  0.650338  1
  Zr  Zr205  1  0.526554  0.564372  0.609065  1
  Zr  Zr206  1  0.704194  0.540361  0.629360  1
  Zr  Zr207  1  0.881228  0.516789  0.650338  1
  Zr  Zr208  1  0.859887  0.231039  0.609065  1
  Zr  Zr209  1  0.037527  0.207028  0.629360  1
  Zr  Zr210  1  0.214562  0.183456  0.650338  1
  Zr  Zr211  1  0.693220  0.897706  0.609065  1
  Zr  Zr212  1  0.870861  0.873695  0.629360  1
  Zr  Zr213  1  0.047895  0.850123  0.650338  1
  Zr  Zr214  1  0.026554  0.564372  0.609065  1
  Zr  Zr215  1  0.204194  0.540361  0.629360  1
  Zr  Zr216  1  0.193220  0.897706  0.609065  1
  Zr  Zr217  1  0.436583  0.341234  0.658025  1
  Zr  Zr218  1  0.444303  0.984368  0.680116  1
  Zr  Zr219  1  0.621581  0.960706  0.699439  1
  Zr  Zr220  1  0.769917  0.007901  0.658025  1
  Zr  Zr221  1  0.454914  0.627372  0.699439  1
  Zr  Zr222  1  0.603250  0.674567  0.658025  1
  Zr  Zr223  1  0.610970  0.317701  0.680116  1
  Zr  Zr224  1  0.788247  0.294039  0.699439  1
  Zr  Zr225  1  0.936583  0.341234  0.658025  1
  Zr  Zr226  1  0.944303  0.984368  0.680116  1
  Zr  Zr227  1  0.121581  0.960706  0.699439  1
  Zr  Zr228  1  0.269917  0.007901  0.658025  1
  Zr  Zr229  1  0.777636  0.651035  0.680116  1
  Zr  Zr230  1  0.954914  0.627372  0.699439  1
  Zr  Zr231  1  0.103250  0.674567  0.658025  1
  Zr  Zr232  1  0.110970  0.317701  0.680116  1
  Zr  Zr233  1  0.288247  0.294039  0.699439  1
  Zr  Zr234  1  0.277636  0.651035  0.680116  1
  Zr  Zr235  1  0.407453  0.444883  0.710597  1
  Zr  Zr236  1  0.392899  0.162157  0.672293  1
  Zr  Zr237  1  0.568793  0.137614  0.692101  1
  Zr  Zr238  1  0.740787  0.111550  0.710597  1
  Zr  Zr239  1  0.402126  0.804281  0.692101  1
  Zr  Zr240  1  0.574120  0.778216  0.710597  1
  Zr  Zr241  1  0.559566  0.495491  0.672293  1
  Zr  Zr242  1  0.735459  0.470948  0.692101  1
  Zr  Zr243  1  0.907453  0.444883  0.710597  1
  Zr  Zr244  1  0.892899  0.162157  0.672293  1
  Zr  Zr245  1  0.068793  0.137614  0.692101  1
  Zr  Zr246  1  0.240787  0.111550  0.710597  1
  Zr  Zr247  1  0.726232  0.828824  0.672293  1
  Zr  Zr248  1  0.902126  0.804281  0.692101  1
  Zr  Zr249  1  0.074120  0.778216  0.710597  1
  Zr  Zr250  1  0.059566  0.495491  0.672293  1
  Zr  Zr251  1  0.235459  0.470948  0.692101  1
  Zr  Zr252  1  0.226232  0.828824  0.672293  1
