# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.71228708
_cell_length_b   16.19521769
_cell_length_c   46.37649962
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.09346927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr168
_cell_volume   8782.8024567
_cell_formula_units_Z   168
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  0.051038  0.364386  0.323514  1
  Zr  Zr2  1  0.550929  0.364385  0.323521  1
  Zr  Zr3  1  0.483765  0.729939  0.304462  1
  Zr  Zr4  1  0.909147  0.090955  0.287835  1
  Zr  Zr5  1  0.984925  0.732240  0.304446  1
  Zr  Zr6  1  0.419409  0.090982  0.287821  1
  Zr  Zr7  1  0.586753  0.185727  0.336358  1
  Zr  Zr8  1  0.087049  0.183987  0.334454  1
  Zr  Zr9  1  0.017624  0.548321  0.314202  1
  Zr  Zr10  1  0.450171  0.911945  0.294710  1
  Zr  Zr11  1  0.518600  0.548417  0.314338  1
  Zr  Zr12  1  0.951426  0.915290  0.295552  1
  Zr  Zr13  1  0.836531  0.185722  0.336365  1
  Zr  Zr14  1  0.334501  0.183979  0.334447  1
  Zr  Zr15  1  0.267416  0.548444  0.314324  1
  Zr  Zr16  1  0.699354  0.911927  0.294718  1
  Zr  Zr17  1  0.768278  0.548304  0.314210  1
  Zr  Zr18  1  0.201466  0.915342  0.295546  1
  Zr  Zr19  1  0.800869  0.364178  0.323225  1
  Zr  Zr20  1  0.302152  0.366705  0.324133  1
  Zr  Zr21  1  0.233564  0.731358  0.304471  1
  Zr  Zr22  1  0.665908  0.094204  0.286797  1
  Zr  Zr23  1  0.735349  0.731307  0.304475  1
  Zr  Zr24  1  0.868270  1.001914  0.347266  1
  Zr  Zr25  1  0.756695  0.275952  0.387494  1
  Zr  Zr26  1  0.256272  0.274962  0.386738  1
  Zr  Zr27  1  0.187524  0.638299  0.366095  1
  Zr  Zr28  1  0.620051  1.002523  0.346553  1
  Zr  Zr29  1  0.688299  0.638260  0.366121  1
  Zr  Zr30  1  0.121089  0.004651  0.345536  1
  Zr  Zr31  1  0.290646  0.093860  0.397981  1
  Zr  Zr32  1  0.790366  0.093876  0.398680  1
  Zr  Zr33  1  0.721553  0.455525  0.375678  1
  Zr  Zr34  1  0.154063  0.821108  0.356360  1
  Zr  Zr35  1  0.221480  0.456039  0.375986  1
  Zr  Zr36  1  0.653667  0.819894  0.356324  1
  Zr  Zr37  1  0.541001  0.093876  0.398663  1
  Zr  Zr38  1  0.040717  0.093856  0.398005  1
  Zr  Zr39  1  0.971467  0.455529  0.375658  1
  Zr  Zr40  1  0.403806  0.819921  0.356312  1
  Zr  Zr41  1  0.472092  0.456034  0.376012  1
  Zr  Zr42  1  0.904542  0.821070  0.356369  1
  Zr  Zr43  1  0.505321  0.275185  0.387019  1
  Zr  Zr44  1  0.007361  0.275165  0.387002  1
  Zr  Zr45  1  0.937968  0.638415  0.365997  1
  Zr  Zr46  1  0.371192  1.001933  0.347242  1
  Zr  Zr47  1  0.437653  0.637766  0.366172  1
  Zr  Zr48  1  0.574275  0.910981  0.408748  1
  Zr  Zr49  1  0.460411  0.183692  0.450490  1
  Zr  Zr50  1  0.960751  0.183668  0.450489  1
  Zr  Zr51  1  0.891714  0.545958  0.428393  1
  Zr  Zr52  1  0.324378  0.910949  0.408951  1
  Zr  Zr53  1  0.391807  0.546093  0.428633  1
  Zr  Zr54  1  0.824069  0.910913  0.408997  1
  Zr  Zr55  1  0.994673  1.001882  0.461078  1
  Zr  Zr56  1  0.494736  1.001719  0.461268  1
  Zr  Zr57  1  0.425978  0.364837  0.439351  1
  Zr  Zr58  1  0.858289  0.728701  0.418627  1
  Zr  Zr59  1  0.926522  0.364919  0.439346  1
  Zr  Zr60  1  0.357922  0.728388  0.418650  1
  Zr  Zr61  1  0.244645  1.001890  0.461032  1
  Zr  Zr62  1  0.744490  1.001723  0.461319  1
  Zr  Zr63  1  0.675846  0.364955  0.439404  1
  Zr  Zr64  1  0.107920  0.728754  0.418596  1
  Zr  Zr65  1  0.176392  0.364810  0.439289  1
  Zr  Zr66  1  0.607951  0.728324  0.418685  1
  Zr  Zr67  1  0.210588  0.183594  0.450283  1
  Zr  Zr68  1  0.710635  0.183928  0.450772  1
  Zr  Zr69  1  0.641973  0.546123  0.428577  1
  Zr  Zr70  1  0.074688  0.911933  0.408437  1
  Zr  Zr71  1  0.141655  0.546164  0.428505  1
  Zr  Zr72  1  0.278303  0.819185  0.471223  1
  Zr  Zr73  1  0.164827  0.092166  0.513563  1
  Zr  Zr74  1  0.664769  0.092174  0.513779  1
  Zr  Zr75  1  0.596066  0.454841  0.491836  1
  Zr  Zr76  1  0.028397  0.819407  0.471114  1
  Zr  Zr77  1  0.096215  0.454820  0.491636  1
  Zr  Zr78  1  0.528293  0.819042  0.471244  1
  Zr  Zr79  1  0.698589  0.909691  0.523845  1
  Zr  Zr80  1  0.198521  0.909892  0.523681  1
  Zr  Zr81  1  0.130626  0.273446  0.502690  1
  Zr  Zr82  1  0.561993  0.636507  0.481249  1
  Zr  Zr83  1  0.630282  0.273641  0.502902  1
  Zr  Zr84  1  0.061910  0.636643  0.481076  1
  Zr  Zr85  1  0.948588  0.909810  0.523753  1
  Zr  Zr86  1  0.448729  0.909765  0.523770  1
  Zr  Zr87  1  0.380507  0.273526  0.502783  1
  Zr  Zr88  1  0.812112  0.636542  0.481163  1
  Zr  Zr89  1  0.880550  0.273555  0.502810  1
  Zr  Zr90  1  0.312005  0.636603  0.481160  1
  Zr  Zr91  1  0.914807  0.092133  0.513691  1
  Zr  Zr92  1  0.414727  0.092077  0.513606  1
  Zr  Zr93  1  0.346148  0.454784  0.491744  1
  Zr  Zr94  1  0.778277  0.819057  0.471298  1
  Zr  Zr95  1  0.846060  0.454754  0.491667  1
  Zr  Zr96  1  0.982268  0.727096  0.533705  1
  Zr  Zr97  1  0.868878  1.000347  0.576461  1
  Zr  Zr98  1  0.368818  1.000239  0.576268  1
  Zr  Zr99  1  0.300552  0.363242  0.555037  1
  Zr  Zr100  1  0.732239  0.726973  0.533719  1
  Zr  Zr101  1  0.800108  0.363290  0.555057  1
  Zr  Zr102  1  0.232355  0.727407  0.533549  1
  Zr  Zr103  1  0.402870  0.817982  0.586205  1
  Zr  Zr104  1  0.902469  0.817612  0.586207  1
  Zr  Zr105  1  0.834821  0.182481  0.566276  1
  Zr  Zr106  1  0.266173  0.544860  0.543970  1
  Zr  Zr107  1  0.335167  0.182442  0.566216  1
  Zr  Zr108  1  0.766221  0.544785  0.544151  1
  Zr  Zr109  1  0.652505  0.817543  0.586241  1
  Zr  Zr110  1  0.152480  0.818043  0.586170  1
  Zr  Zr111  1  0.085087  0.182448  0.566204  1
  Zr  Zr112  1  0.515987  0.544783  0.544205  1
  Zr  Zr113  1  0.584627  0.182484  0.566290  1
  Zr  Zr114  1  0.016062  0.544846  0.543919  1
  Zr  Zr115  1  0.619070  1.000392  0.576425  1
  Zr  Zr116  1  0.118727  1.000440  0.576337  1
  Zr  Zr117  1  0.050373  0.363206  0.554882  1
  Zr  Zr118  1  0.482185  0.726992  0.533793  1
  Zr  Zr119  1  0.550391  0.363526  0.555328  1
  Zr  Zr120  1  0.686107  0.634801  0.596290  1
  Zr  Zr121  1  0.573230  0.908351  0.638780  1
  Zr  Zr122  1  0.072472  0.908400  0.638750  1
  Zr  Zr123  1  1.004893  0.272360  0.618688  1
  Zr  Zr124  1  0.435821  0.634750  0.596541  1
  Zr  Zr125  1  0.505197  0.273100  0.619217  1
  Zr  Zr126  1  0.936302  0.634784  0.596487  1
  Zr  Zr127  1  0.106550  0.726643  0.648461  1
  Zr  Zr128  1  0.606433  0.725497  0.648334  1
  Zr  Zr129  1  0.538782  0.090375  0.628863  1
  Zr  Zr130  1  0.969812  0.452602  0.606873  1
  Zr  Zr131  1  0.038863  0.090871  0.629076  1
  Zr  Zr132  1  0.469809  0.452884  0.607530  1
  Zr  Zr133  1  0.357384  0.726622  0.648480  1
  Zr  Zr134  1  0.856404  0.725502  0.648316  1
  Zr  Zr135  1  0.789355  0.090871  0.629104  1
  Zr  Zr136  1  0.220161  0.452595  0.606888  1
  Zr  Zr137  1  0.288930  0.090362  0.628833  1
  Zr  Zr138  1  0.720419  0.452895  0.607510  1
  Zr  Zr139  1  0.322812  0.908303  0.638694  1
  Zr  Zr140  1  0.822655  0.907982  0.638799  1
  Zr  Zr141  1  0.753882  0.272369  0.618820  1
  Zr  Zr142  1  0.186659  0.636034  0.595797  1
  Zr  Zr143  1  0.255810  0.272306  0.618780  1
  Zr  Zr144  1  0.388197  0.542426  0.659282  1
  Zr  Zr145  1  0.276241  0.815202  0.700402  1
  Zr  Zr146  1  0.775931  0.814553  0.700324  1
  Zr  Zr147  1  0.708304  0.180268  0.680851  1
  Zr  Zr148  1  0.141646  0.545958  0.657056  1
  Zr  Zr149  1  0.209230  0.180232  0.680827  1
  Zr  Zr150  1  0.640135  0.542930  0.658605  1
  Zr  Zr151  1  0.809650  0.632971  0.708199  1
  Zr  Zr152  1  0.311612  0.634211  0.709315  1
  Zr  Zr153  1  0.242299  0.997554  0.690550  1
  Zr  Zr154  1  0.675538  0.364503  0.671804  1
  Zr  Zr155  1  0.743013  0.998011  0.690645  1
  Zr  Zr156  1  0.176641  0.362510  0.670406  1
  Zr  Zr157  1  0.059917  0.634199  0.709295  1
  Zr  Zr158  1  0.560667  0.632964  0.708219  1
  Zr  Zr159  1  0.492512  0.997553  0.690562  1
  Zr  Zr160  1  0.923225  0.362541  0.670420  1
  Zr  Zr161  1  0.992284  0.998024  0.690634  1
  Zr  Zr162  1  0.426268  0.364487  0.671806  1
  Zr  Zr163  1  0.025430  0.815179  0.700377  1
  Zr  Zr164  1  0.527025  0.815162  0.700391  1
  Zr  Zr165  1  0.458834  0.180394  0.680688  1
  Zr  Zr166  1  0.891562  0.542460  0.659247  1
  Zr  Zr167  1  0.959748  0.182191  0.681381  1
  Zr  Zr168  1  0.099140  0.460833  0.715748  1
