# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.80664748
_cell_length_b   16.72600884
_cell_length_c   46.37288855
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.22218760
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr198
_cell_volume   10197.5217415
_cell_formula_units_Z   198
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  0.297121  0.714452  0.292015  1
  Zr  Zr2  1  0.630454  0.381119  0.292015  1
  Zr  Zr3  1  0.519120  0.695581  0.314986  1
  Zr  Zr4  1  0.907242  0.705535  0.302966  1
  Zr  Zr5  1  0.240576  0.372202  0.302966  1
  Zr  Zr6  1  0.573909  0.038869  0.302966  1
  Zr  Zr7  1  0.963788  0.047786  0.292015  1
  Zr  Zr8  1  0.852453  0.362247  0.314986  1
  Zr  Zr9  1  0.185786  0.028914  0.314986  1
  Zr  Zr10  1  0.225881  0.555784  0.285289  1
  Zr  Zr11  1  0.559214  0.222451  0.285289  1
  Zr  Zr12  1  0.442125  0.534821  0.307263  1
  Zr  Zr13  1  0.829025  0.547222  0.297513  1
  Zr  Zr14  1  0.162359  0.213889  0.297513  1
  Zr  Zr15  1  0.495692  0.880556  0.297513  1
  Zr  Zr16  1  0.892548  0.889117  0.285289  1
  Zr  Zr17  1  0.775458  0.201488  0.307263  1
  Zr  Zr18  1  0.108792  0.868154  0.307263  1
  Zr  Zr19  1  0.120613  0.688732  0.329703  1
  Zr  Zr20  1  0.453946  0.355398  0.329703  1
  Zr  Zr21  1  0.341988  0.667064  0.356218  1
  Zr  Zr22  1  0.731407  0.679464  0.342899  1
  Zr  Zr23  1  0.064740  0.346131  0.342899  1
  Zr  Zr24  1  0.398073  0.012798  0.342899  1
  Zr  Zr25  1  0.787279  0.022065  0.329703  1
  Zr  Zr26  1  0.675321  0.333731  0.356218  1
  Zr  Zr27  1  0.008654  1.000398  0.356218  1
  Zr  Zr28  1  0.047235  0.524764  0.319907  1
  Zr  Zr29  1  0.380568  0.191431  0.319907  1
  Zr  Zr30  1  0.264617  0.508045  0.348596  1
  Zr  Zr31  1  0.657577  0.516362  0.334478  1
  Zr  Zr32  1  0.990910  0.183028  0.334478  1
  Zr  Zr33  1  0.324244  0.849695  0.334478  1
  Zr  Zr34  1  0.713901  0.858098  0.319907  1
  Zr  Zr35  1  0.597950  0.174712  0.348596  1
  Zr  Zr36  1  0.931284  0.841379  0.348596  1
  Zr  Zr37  1  0.949151  0.657811  0.369440  1
  Zr  Zr38  1  0.282485  0.324477  0.369440  1
  Zr  Zr39  1  0.166473  0.640239  0.396873  1
  Zr  Zr40  1  0.558229  0.649235  0.382913  1
  Zr  Zr41  1  0.891562  0.315901  0.382913  1
  Zr  Zr42  1  0.224895  0.982568  0.382913  1
  Zr  Zr43  1  0.615818  0.991144  0.369440  1
  Zr  Zr44  1  0.499807  0.306906  0.396873  1
  Zr  Zr45  1  0.833140  0.973573  0.396873  1
  Zr  Zr46  1  0.873527  0.498129  0.361646  1
  Zr  Zr47  1  0.206860  0.164796  0.361646  1
  Zr  Zr48  1  0.091366  0.479375  0.387992  1
  Zr  Zr49  1  0.483801  0.488201  0.374455  1
  Zr  Zr50  1  0.817135  0.154868  0.374455  1
  Zr  Zr51  1  0.150468  0.821534  0.374455  1
  Zr  Zr52  1  0.540193  0.831463  0.361646  1
  Zr  Zr53  1  0.424700  0.146042  0.387992  1
  Zr  Zr54  1  0.758033  0.812709  0.387992  1
  Zr  Zr55  1  0.775263  0.630577  0.410269  1
  Zr  Zr56  1  0.108597  0.297243  0.410269  1
  Zr  Zr57  1  0.992940  0.611307  0.437287  1
  Zr  Zr58  1  0.384587  0.620564  0.423699  1
  Zr  Zr59  1  0.717920  0.287231  0.423699  1
  Zr  Zr60  1  0.051254  0.953897  0.423699  1
  Zr  Zr61  1  0.441930  0.963910  0.410269  1
  Zr  Zr62  1  0.326273  0.277973  0.437287  1
  Zr  Zr63  1  0.659606  0.944640  0.437287  1
  Zr  Zr64  1  0.700160  0.469469  0.401660  1
  Zr  Zr65  1  0.033494  0.136136  0.401660  1
  Zr  Zr66  1  0.917567  0.450736  0.428679  1
  Zr  Zr67  1  0.308939  0.460033  0.415162  1
  Zr  Zr68  1  0.642272  0.126700  0.415162  1
  Zr  Zr69  1  0.975606  0.793366  0.415162  1
  Zr  Zr70  1  0.366827  0.802803  0.401660  1
  Zr  Zr71  1  0.250900  0.117402  0.428679  1
  Zr  Zr72  1  0.584234  0.784069  0.428679  1
  Zr  Zr73  1  0.601877  0.601908  0.450798  1
  Zr  Zr74  1  0.935211  0.268575  0.450798  1
  Zr  Zr75  1  0.819428  0.582946  0.477931  1
  Zr  Zr76  1  0.210733  0.592378  0.464397  1
  Zr  Zr77  1  0.544067  0.259045  0.464397  1
  Zr  Zr78  1  0.877400  0.925712  0.464397  1
  Zr  Zr79  1  0.268544  0.935242  0.450798  1
  Zr  Zr80  1  0.152761  0.249613  0.477931  1
  Zr  Zr81  1  0.486095  0.916279  0.477931  1
  Zr  Zr82  1  0.526521  0.441266  0.442211  1
  Zr  Zr83  1  0.859854  0.107933  0.442211  1
  Zr  Zr84  1  0.743909  0.422314  0.469237  1
  Zr  Zr85  1  0.135108  0.431890  0.455692  1
  Zr  Zr86  1  0.468442  0.098556  0.455692  1
  Zr  Zr87  1  0.801775  0.765223  0.455692  1
  Zr  Zr88  1  0.193187  0.774599  0.442211  1
  Zr  Zr89  1  0.077242  0.088981  0.469237  1
  Zr  Zr90  1  0.410575  0.755648  0.469237  1
  Zr  Zr91  1  0.428282  0.573472  0.491430  1
  Zr  Zr92  1  0.761615  0.240139  0.491430  1
  Zr  Zr93  1  0.645802  0.554575  0.518512  1
  Zr  Zr94  1  0.037055  0.563996  0.504987  1
  Zr  Zr95  1  0.370388  0.230663  0.504987  1
  Zr  Zr96  1  0.703722  0.897330  0.504987  1
  Zr  Zr97  1  0.094949  0.906805  0.491430  1
  Zr  Zr98  1  0.979135  0.221242  0.518512  1
  Zr  Zr99  1  0.312469  0.887909  0.518512  1
  Zr  Zr100  1  0.352750  0.412829  0.482763  1
  Zr  Zr101  1  0.686083  0.079496  0.482763  1
  Zr  Zr102  1  0.570269  0.393932  0.509844  1
  Zr  Zr103  1  0.961496  0.403408  0.496288  1
  Zr  Zr104  1  0.294830  0.070075  0.496288  1
  Zr  Zr105  1  0.628163  0.736741  0.496288  1
  Zr  Zr106  1  0.019416  0.746162  0.482763  1
  Zr  Zr107  1  0.903603  0.060599  0.509844  1
  Zr  Zr108  1  0.236936  0.727266  0.509844  1
  Zr  Zr109  1  0.254643  0.545090  0.532038  1
  Zr  Zr110  1  0.587976  0.211757  0.532038  1
  Zr  Zr111  1  0.472031  0.526138  0.559063  1
  Zr  Zr112  1  0.863443  0.535514  0.545583  1
  Zr  Zr113  1  0.196776  0.202181  0.545583  1
  Zr  Zr114  1  0.530110  0.868848  0.545583  1
  Zr  Zr115  1  0.921310  0.878423  0.532038  1
  Zr  Zr116  1  0.805364  0.192805  0.559063  1
  Zr  Zr117  1  0.138697  0.859472  0.559063  1
  Zr  Zr118  1  0.179124  0.384458  0.523344  1
  Zr  Zr119  1  0.512457  0.051125  0.523344  1
  Zr  Zr120  1  0.396674  0.365496  0.550477  1
  Zr  Zr121  1  0.787818  0.375026  0.536878  1
  Zr  Zr122  1  0.121151  0.041693  0.536878  1
  Zr  Zr123  1  0.454485  0.708359  0.536878  1
  Zr  Zr124  1  0.845790  0.717792  0.523344  1
  Zr  Zr125  1  0.730007  0.032162  0.550477  1
  Zr  Zr126  1  0.063341  0.698829  0.550477  1
  Zr  Zr127  1  0.080985  0.516669  0.572595  1
  Zr  Zr128  1  0.414318  0.183335  0.572595  1
  Zr  Zr129  1  0.298391  0.497935  0.599615  1
  Zr  Zr130  1  0.689612  0.507371  0.586112  1
  Zr  Zr131  1  0.022946  0.174038  0.586112  1
  Zr  Zr132  1  0.356279  0.840705  0.586112  1
  Zr  Zr133  1  0.747651  0.850002  0.572595  1
  Zr  Zr134  1  0.631724  0.164602  0.599615  1
  Zr  Zr135  1  0.965058  0.831268  0.599615  1
  Zr  Zr136  1  0.005612  0.356098  0.563988  1
  Zr  Zr137  1  0.338945  0.022764  0.563988  1
  Zr  Zr138  1  0.223288  0.336828  0.591005  1
  Zr  Zr139  1  0.613964  0.346840  0.577575  1
  Zr  Zr140  1  0.947298  0.013507  0.577575  1
  Zr  Zr141  1  0.280631  0.680174  0.577575  1
  Zr  Zr142  1  0.672278  0.689431  0.563988  1
  Zr  Zr143  1  0.556621  1.003494  0.591005  1
  Zr  Zr144  1  0.889955  0.670161  0.591005  1
  Zr  Zr145  1  0.907185  0.488029  0.613282  1
  Zr  Zr146  1  0.240518  0.154696  0.613282  1
  Zr  Zr147  1  0.125025  0.469275  0.639629  1
  Zr  Zr148  1  0.514750  0.479203  0.626819  1
  Zr  Zr149  1  0.848083  0.145870  0.626819  1
  Zr  Zr150  1  0.181417  0.812537  0.626819  1
  Zr  Zr151  1  0.573852  0.821362  0.613282  1
  Zr  Zr152  1  0.458358  0.135942  0.639629  1
  Zr  Zr153  1  0.791691  0.802608  0.639629  1
  Zr  Zr154  1  0.832078  0.327165  0.604402  1
  Zr  Zr155  1  0.165411  0.993832  0.604402  1
  Zr  Zr156  1  0.049400  0.309594  0.631835  1
  Zr  Zr157  1  0.440323  0.318170  0.618361  1
  Zr  Zr158  1  0.773656  0.984836  0.618361  1
  Zr  Zr159  1  0.106990  0.651503  0.618361  1
  Zr  Zr160  1  0.498745  0.660498  0.604402  1
  Zr  Zr161  1  0.382733  0.976260  0.631835  1
  Zr  Zr162  1  0.716067  0.642927  0.631835  1
  Zr  Zr163  1  0.733935  0.459359  0.652679  1
  Zr  Zr164  1  0.067268  0.126026  0.652679  1
  Zr  Zr165  1  0.951317  0.442640  0.681367  1
  Zr  Zr166  1  0.340974  0.451043  0.666797  1
  Zr  Zr167  1  0.674308  0.117709  0.666797  1
  Zr  Zr168  1  0.007641  0.784376  0.666797  1
  Zr  Zr169  1  0.400601  0.792692  0.652679  1
  Zr  Zr170  1  0.284650  0.109307  0.681367  1
  Zr  Zr171  1  0.617983  0.775973  0.681367  1
  Zr  Zr172  1  0.656564  0.300340  0.645056  1
  Zr  Zr173  1  0.989897  0.967007  0.645056  1
  Zr  Zr174  1  0.877939  0.278673  0.671572  1
  Zr  Zr175  1  0.267145  0.287940  0.658376  1
  Zr  Zr176  1  0.600478  0.954607  0.658376  1
  Zr  Zr177  1  0.933812  0.621273  0.658376  1
  Zr  Zr178  1  0.323230  0.633673  0.645056  1
  Zr  Zr179  1  0.211272  0.945339  0.671572  1
  Zr  Zr180  1  0.544606  0.612006  0.671572  1
  Zr  Zr181  1  0.556426  0.432583  0.694011  1
  Zr  Zr182  1  0.889760  0.099250  0.694011  1
  Zr  Zr183  1  0.772670  0.411620  0.715985  1
  Zr  Zr184  1  0.169526  0.420182  0.703761  1
  Zr  Zr185  1  0.502859  0.086849  0.703761  1
  Zr  Zr186  1  0.836193  0.753515  0.703761  1
  Zr  Zr187  1  0.223093  0.765917  0.694011  1
  Zr  Zr188  1  0.106004  0.078287  0.715985  1
  Zr  Zr189  1  0.439337  0.744954  0.715985  1
  Zr  Zr190  1  0.479432  0.271824  0.686288  1
  Zr  Zr191  1  0.812765  0.938490  0.686288  1
  Zr  Zr192  1  0.701430  0.252952  0.709259  1
  Zr  Zr193  1  0.091309  0.261869  0.698309  1
  Zr  Zr194  1  0.424643  0.928536  0.698309  1
  Zr  Zr195  1  0.757976  0.595202  0.698309  1
  Zr  Zr196  1  0.146098  0.605157  0.686288  1
  Zr  Zr197  1  0.034764  0.919619  0.709259  1
  Zr  Zr198  1  0.368097  0.586285  0.709259  1
