# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.93779284
_cell_length_b   16.87595580
_cell_length_c   46.75178626
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.20240817
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr198
_cell_volume   10470.3795639
_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  0.299099  0.713000  0.290266  1
  Zr  Zr2  1  0.632432  0.379666  0.290266  1
  Zr  Zr3  1  0.520526  0.691689  0.314867  1
  Zr  Zr4  1  0.909732  0.701413  0.301820  1
  Zr  Zr5  1  0.243066  0.368080  0.301820  1
  Zr  Zr6  1  0.576399  0.034746  0.301820  1
  Zr  Zr7  1  0.965766  0.046333  0.290266  1
  Zr  Zr8  1  0.853859  0.358356  0.314867  1
  Zr  Zr9  1  0.187193  0.025022  0.314867  1
  Zr  Zr10  1  0.221864  0.554921  0.283036  1
  Zr  Zr11  1  0.555198  0.221588  0.283036  1
  Zr  Zr12  1  0.437676  0.531553  0.306608  1
  Zr  Zr13  1  0.824157  0.543457  0.295836  1
  Zr  Zr14  1  0.157490  0.210123  0.295836  1
  Zr  Zr15  1  0.490824  0.876790  0.295836  1
  Zr  Zr16  1  0.888531  0.888255  0.283036  1
  Zr  Zr17  1  0.771009  0.198220  0.306608  1
  Zr  Zr18  1  0.104343  0.864887  0.306608  1
  Zr  Zr19  1  0.122230  0.686274  0.328852  1
  Zr  Zr20  1  0.455563  0.352941  0.328852  1
  Zr  Zr21  1  0.340973  0.663272  0.355004  1
  Zr  Zr22  1  0.732006  0.675943  0.342305  1
  Zr  Zr23  1  0.065340  0.342610  0.342305  1
  Zr  Zr24  1  0.398673  0.009276  0.342305  1
  Zr  Zr25  1  0.788896  0.019608  0.328852  1
  Zr  Zr26  1  0.674306  0.329939  0.355004  1
  Zr  Zr27  1  0.007639  0.996606  0.355004  1
  Zr  Zr28  1  0.044282  0.520923  0.319309  1
  Zr  Zr29  1  0.377615  0.187590  0.319309  1
  Zr  Zr30  1  0.261156  0.505516  0.347295  1
  Zr  Zr31  1  0.655132  0.512004  0.334359  1
  Zr  Zr32  1  0.988465  0.178670  0.334359  1
  Zr  Zr33  1  0.321798  0.845337  0.334359  1
  Zr  Zr34  1  0.710948  0.854257  0.319309  1
  Zr  Zr35  1  0.594489  0.172182  0.347295  1
  Zr  Zr36  1  0.927822  0.838849  0.347295  1
  Zr  Zr37  1  0.948686  0.654479  0.368390  1
  Zr  Zr38  1  0.282019  0.321145  0.368390  1
  Zr  Zr39  1  0.165355  0.636338  0.396066  1
  Zr  Zr40  1  0.557210  0.645638  0.382256  1
  Zr  Zr41  1  0.890543  0.312305  0.382256  1
  Zr  Zr42  1  0.223877  0.978972  0.382256  1
  Zr  Zr43  1  0.615352  0.987812  0.368390  1
  Zr  Zr44  1  0.498688  0.303004  0.396066  1
  Zr  Zr45  1  0.832022  0.969671  0.396066  1
  Zr  Zr46  1  0.871548  0.495709  0.360834  1
  Zr  Zr47  1  0.204881  0.162376  0.360834  1
  Zr  Zr48  1  0.090687  0.475422  0.387225  1
  Zr  Zr49  1  0.482734  0.484419  0.373705  1
  Zr  Zr50  1  0.816067  0.151085  0.373705  1
  Zr  Zr51  1  0.149400  0.817752  0.373705  1
  Zr  Zr52  1  0.538215  0.829043  0.360834  1
  Zr  Zr53  1  0.424020  0.142089  0.387225  1
  Zr  Zr54  1  0.757353  0.808755  0.387225  1
  Zr  Zr55  1  0.774046  0.626636  0.409378  1
  Zr  Zr56  1  0.107379  0.293303  0.409378  1
  Zr  Zr57  1  0.991177  0.607583  0.435787  1
  Zr  Zr58  1  0.382875  0.616697  0.422380  1
  Zr  Zr59  1  0.716208  0.283364  0.422380  1
  Zr  Zr60  1  0.049541  0.950031  0.422380  1
  Zr  Zr61  1  0.440713  0.959970  0.409378  1
  Zr  Zr62  1  0.324510  0.274249  0.435787  1
  Zr  Zr63  1  0.657844  0.940916  0.435787  1
  Zr  Zr64  1  0.699681  0.465445  0.400930  1
  Zr  Zr65  1  0.033014  0.132112  0.400930  1
  Zr  Zr66  1  0.917261  0.446902  0.427330  1
  Zr  Zr67  1  0.308386  0.456302  0.413718  1
  Zr  Zr68  1  0.641719  0.122968  0.413718  1
  Zr  Zr69  1  0.975053  0.789635  0.413718  1
  Zr  Zr70  1  0.366347  0.798778  0.400930  1
  Zr  Zr71  1  0.250594  0.113569  0.427330  1
  Zr  Zr72  1  0.583927  0.780235  0.427330  1
  Zr  Zr73  1  0.599834  0.598071  0.449302  1
  Zr  Zr74  1  0.933168  0.264738  0.449302  1
  Zr  Zr75  1  0.817415  0.578938  0.476036  1
  Zr  Zr76  1  0.208891  0.588342  0.462628  1
  Zr  Zr77  1  0.542224  0.255009  0.462628  1
  Zr  Zr78  1  0.875558  0.921676  0.462628  1
  Zr  Zr79  1  0.266501  0.931405  0.449302  1
  Zr  Zr80  1  0.150748  0.245604  0.476036  1
  Zr  Zr81  1  0.484081  0.912271  0.476036  1
  Zr  Zr82  1  0.525824  0.437467  0.440711  1
  Zr  Zr83  1  0.859157  0.104133  0.440711  1
  Zr  Zr84  1  0.743348  0.418432  0.467442  1
  Zr  Zr85  1  0.134666  0.428149  0.454055  1
  Zr  Zr86  1  0.468000  0.094816  0.454055  1
  Zr  Zr87  1  0.801333  0.761483  0.454055  1
  Zr  Zr88  1  0.192491  0.770800  0.440711  1
  Zr  Zr89  1  0.076681  0.085098  0.467442  1
  Zr  Zr90  1  0.410014  0.751765  0.467442  1
  Zr  Zr91  1  0.426189  0.569492  0.489358  1
  Zr  Zr92  1  0.759522  0.236159  0.489358  1
  Zr  Zr93  1  0.643493  0.550588  0.516189  1
  Zr  Zr94  1  0.034801  0.560055  0.502714  1
  Zr  Zr95  1  0.368135  0.226721  0.502714  1
  Zr  Zr96  1  0.701468  0.893388  0.502714  1
  Zr  Zr97  1  0.092856  0.902825  0.489358  1
  Zr  Zr98  1  0.976826  0.217255  0.516189  1
  Zr  Zr99  1  0.310160  0.883921  0.516189  1
  Zr  Zr100  1  0.352245  0.408851  0.480635  1
  Zr  Zr101  1  0.685578  0.075518  0.480635  1
  Zr  Zr102  1  0.569549  0.389947  0.507466  1
  Zr  Zr103  1  0.960937  0.399385  0.494110  1
  Zr  Zr104  1  0.294270  0.066051  0.494110  1
  Zr  Zr105  1  0.627603  0.732718  0.494110  1
  Zr  Zr106  1  0.018912  0.742184  0.480635  1
  Zr  Zr107  1  0.902883  0.056614  0.507466  1
  Zr  Zr108  1  0.236216  0.723280  0.507466  1
  Zr  Zr109  1  0.252390  0.541007  0.529383  1
  Zr  Zr110  1  0.585724  0.207674  0.529383  1
  Zr  Zr111  1  0.469914  0.521972  0.556113  1
  Zr  Zr112  1  0.861072  0.531290  0.542769  1
  Zr  Zr113  1  0.194405  0.197957  0.542769  1
  Zr  Zr114  1  0.527738  0.864623  0.542769  1
  Zr  Zr115  1  0.919057  0.874341  0.529383  1
  Zr  Zr116  1  0.803247  0.188639  0.556113  1
  Zr  Zr117  1  0.136581  0.855306  0.556113  1
  Zr  Zr118  1  0.178323  0.380501  0.520788  1
  Zr  Zr119  1  0.511657  0.047168  0.520788  1
  Zr  Zr120  1  0.395904  0.361368  0.547522  1
  Zr  Zr121  1  0.786847  0.371097  0.534196  1
  Zr  Zr122  1  0.120180  0.037763  0.534196  1
  Zr  Zr123  1  0.453514  0.704430  0.534196  1
  Zr  Zr124  1  0.844990  0.713835  0.520788  1
  Zr  Zr125  1  0.729237  0.028034  0.547522  1
  Zr  Zr126  1  0.062570  0.694701  0.547522  1
  Zr  Zr127  1  0.078477  0.512537  0.569494  1
  Zr  Zr128  1  0.411811  0.179204  0.569494  1
  Zr  Zr129  1  0.296057  0.493994  0.595895  1
  Zr  Zr130  1  0.687352  0.503137  0.583106  1
  Zr  Zr131  1  0.020685  0.169804  0.583106  1
  Zr  Zr132  1  0.354019  0.836471  0.583106  1
  Zr  Zr133  1  0.745144  0.845870  0.569494  1
  Zr  Zr134  1  0.629391  0.160661  0.595895  1
  Zr  Zr135  1  0.962724  0.827327  0.595895  1
  Zr  Zr136  1  0.004561  0.351856  0.561038  1
  Zr  Zr137  1  0.337894  0.018523  0.561038  1
  Zr  Zr138  1  0.221692  0.332803  0.587446  1
  Zr  Zr139  1  0.612863  0.342742  0.574444  1
  Zr  Zr140  1  0.946197  0.009408  0.574444  1
  Zr  Zr141  1  0.279530  0.676075  0.574444  1
  Zr  Zr142  1  0.671228  0.685190  0.561038  1
  Zr  Zr143  1  0.555025  0.999469  0.587446  1
  Zr  Zr144  1  0.888359  0.666136  0.587446  1
  Zr  Zr145  1  0.905051  0.484017  0.609599  1
  Zr  Zr146  1  0.238385  0.150684  0.609599  1
  Zr  Zr147  1  0.124190  0.463730  0.635991  1
  Zr  Zr148  1  0.513004  0.475020  0.623119  1
  Zr  Zr149  1  0.846338  0.141687  0.623119  1
  Zr  Zr150  1  0.179671  0.808354  0.623119  1
  Zr  Zr151  1  0.571718  0.817351  0.609599  1
  Zr  Zr152  1  0.457524  0.130396  0.635991  1
  Zr  Zr153  1  0.790857  0.797063  0.635991  1
  Zr  Zr154  1  0.830383  0.323101  0.600758  1
  Zr  Zr155  1  0.163717  0.989768  0.600758  1
  Zr  Zr156  1  0.047052  0.304960  0.628434  1
  Zr  Zr157  1  0.438528  0.313801  0.614568  1
  Zr  Zr158  1  0.771861  0.980467  0.614568  1
  Zr  Zr159  1  0.105195  0.647134  0.614568  1
  Zr  Zr160  1  0.497050  0.656435  0.600758  1
  Zr  Zr161  1  0.380386  0.971627  0.628434  1
  Zr  Zr162  1  0.713719  0.638294  0.628434  1
  Zr  Zr163  1  0.734583  0.453924  0.649529  1
  Zr  Zr164  1  0.067916  0.120590  0.649529  1
  Zr  Zr165  1  0.951457  0.438516  0.677515  1
  Zr  Zr166  1  0.340606  0.447435  0.662465  1
  Zr  Zr167  1  0.673940  0.114102  0.662465  1
  Zr  Zr168  1  0.007273  0.780769  0.662465  1
  Zr  Zr169  1  0.401249  0.787257  0.649529  1
  Zr  Zr170  1  0.284790  0.105182  0.677515  1
  Zr  Zr171  1  0.618123  0.771849  0.677515  1
  Zr  Zr172  1  0.654765  0.296167  0.641820  1
  Zr  Zr173  1  0.988099  0.962833  0.641820  1
  Zr  Zr174  1  0.873508  0.273165  0.667973  1
  Zr  Zr175  1  0.263732  0.283496  0.654519  1
  Zr  Zr176  1  0.597065  0.950163  0.654519  1
  Zr  Zr177  1  0.930398  0.616829  0.654519  1
  Zr  Zr178  1  0.321432  0.629500  0.641820  1
  Zr  Zr179  1  0.206842  0.939831  0.667973  1
  Zr  Zr180  1  0.540175  0.606498  0.667973  1
  Zr  Zr181  1  0.558062  0.427886  0.690216  1
  Zr  Zr182  1  0.891396  0.094552  0.690216  1
  Zr  Zr183  1  0.773874  0.404518  0.713789  1
  Zr  Zr184  1  0.171581  0.415982  0.700988  1
  Zr  Zr185  1  0.504914  0.082649  0.700988  1
  Zr  Zr186  1  0.838248  0.749316  0.700988  1
  Zr  Zr187  1  0.224729  0.761219  0.690216  1
  Zr  Zr188  1  0.107207  0.071184  0.713789  1
  Zr  Zr189  1  0.440540  0.737851  0.713789  1
  Zr  Zr190  1  0.475212  0.267750  0.681957  1
  Zr  Zr191  1  0.808545  0.934417  0.681957  1
  Zr  Zr192  1  0.696639  0.246439  0.706558  1
  Zr  Zr193  1  0.086006  0.258026  0.695004  1
  Zr  Zr194  1  0.419339  0.924693  0.695004  1
  Zr  Zr195  1  0.752672  0.591359  0.695004  1
  Zr  Zr196  1  0.141879  0.601084  0.681957  1
  Zr  Zr197  1  0.029972  0.913106  0.706558  1
  Zr  Zr198  1  0.363306  0.579773  0.706558  1
