# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.97626032
_cell_length_b   12.22764136
_cell_length_c   46.90395047
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   65.04755564
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr144
_cell_volume   7267.52799124
_cell_formula_units_Z   144
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  0.621856  0.405505  0.300462  1
  Zr  Zr2  1  0.003940  0.430024  0.288558  1
  Zr  Zr3  1  0.395502  0.449991  0.277873  1
  Zr  Zr4  1  0.621856  0.905505  0.300462  1
  Zr  Zr5  1  0.003940  0.930024  0.288558  1
  Zr  Zr6  1  0.395502  0.949991  0.277873  1
  Zr  Zr7  1  0.560758  0.180825  0.287388  1
  Zr  Zr8  1  0.952602  0.205027  0.276236  1
  Zr  Zr9  1  0.176942  0.159249  0.298417  1
  Zr  Zr10  1  0.560758  0.680825  0.287388  1
  Zr  Zr11  1  0.952602  0.705027  0.276236  1
  Zr  Zr12  1  0.176942  0.659249  0.298417  1
  Zr  Zr13  1  0.455512  0.351096  0.339936  1
  Zr  Zr14  1  0.841216  0.369320  0.327131  1
  Zr  Zr15  1  0.231039  0.389137  0.312531  1
  Zr  Zr16  1  0.455512  0.851096  0.339936  1
  Zr  Zr17  1  0.841216  0.869320  0.327131  1
  Zr  Zr18  1  0.231039  0.889137  0.312531  1
  Zr  Zr19  1  0.401975  0.124493  0.324759  1
  Zr  Zr20  1  0.788747  0.137244  0.311342  1
  Zr  Zr21  1  0.014265  0.102416  0.338040  1
  Zr  Zr22  1  0.401975  0.624493  0.324759  1
  Zr  Zr23  1  0.788747  0.637244  0.311342  1
  Zr  Zr24  1  0.014265  0.602416  0.338040  1
  Zr  Zr25  1  0.291526  0.288688  0.377961  1
  Zr  Zr26  1  0.679954  0.307490  0.365184  1
  Zr  Zr27  1  0.067391  0.327796  0.351536  1
  Zr  Zr28  1  0.291526  0.788688  0.377961  1
  Zr  Zr29  1  0.679954  0.807490  0.365184  1
  Zr  Zr30  1  0.067391  0.827796  0.351536  1
  Zr  Zr31  1  0.242263  0.060994  0.362783  1
  Zr  Zr32  1  0.627016  0.082478  0.351017  1
  Zr  Zr33  1  0.854899  0.040840  0.376242  1
  Zr  Zr34  1  0.242263  0.560994  0.362783  1
  Zr  Zr35  1  0.627016  0.582478  0.351017  1
  Zr  Zr36  1  0.854899  0.540840  0.376242  1
  Zr  Zr37  1  0.129282  0.228586  0.416378  1
  Zr  Zr38  1  0.516339  0.249282  0.404076  1
  Zr  Zr39  1  0.904361  0.268531  0.391382  1
  Zr  Zr40  1  0.129282  0.728586  0.416378  1
  Zr  Zr41  1  0.516339  0.749282  0.404076  1
  Zr  Zr42  1  0.904361  0.768531  0.391382  1
  Zr  Zr43  1  0.080153  1.001225  0.401791  1
  Zr  Zr44  1  0.467170  0.022059  0.389416  1
  Zr  Zr45  1  0.692708  0.981620  0.414804  1
  Zr  Zr46  1  0.080153  0.501225  0.401791  1
  Zr  Zr47  1  0.467170  0.522059  0.389416  1
  Zr  Zr48  1  0.692708  0.481620  0.414804  1
  Zr  Zr49  1  0.967030  0.168899  0.455266  1
  Zr  Zr50  1  0.353956  0.189173  0.442471  1
  Zr  Zr51  1  0.741589  0.208660  0.429617  1
  Zr  Zr52  1  0.967030  0.668899  0.455266  1
  Zr  Zr53  1  0.353956  0.689173  0.442471  1
  Zr  Zr54  1  0.741589  0.708660  0.429617  1
  Zr  Zr55  1  0.917972  0.942082  0.440536  1
  Zr  Zr56  1  0.304912  0.962127  0.427428  1
  Zr  Zr57  1  0.530352  0.922249  0.453436  1
  Zr  Zr58  1  0.917972  0.442082  0.440536  1
  Zr  Zr59  1  0.304912  0.462127  0.427428  1
  Zr  Zr60  1  0.530352  0.422249  0.453436  1
  Zr  Zr61  1  0.804477  0.109280  0.493827  1
  Zr  Zr62  1  0.191942  0.129100  0.480875  1
  Zr  Zr63  1  0.579355  0.149040  0.468218  1
  Zr  Zr64  1  0.804477  0.609280  0.493827  1
  Zr  Zr65  1  0.191942  0.629100  0.480875  1
  Zr  Zr66  1  0.579355  0.649040  0.468218  1
  Zr  Zr67  1  0.755713  0.882170  0.479017  1
  Zr  Zr68  1  0.143015  0.902041  0.466044  1
  Zr  Zr69  1  0.368199  0.862336  0.491757  1
  Zr  Zr70  1  0.755713  0.382170  0.479017  1
  Zr  Zr71  1  0.143015  0.402041  0.466044  1
  Zr  Zr72  1  0.368199  0.362336  0.491757  1
  Zr  Zr73  1  0.642288  0.049636  0.532461  1
  Zr  Zr74  1  0.029590  0.069507  0.519487  1
  Zr  Zr75  1  0.417103  0.089340  0.506747  1
  Zr  Zr76  1  0.642288  0.549636  0.532461  1
  Zr  Zr77  1  0.029590  0.569507  0.519487  1
  Zr  Zr78  1  0.417103  0.589340  0.506747  1
  Zr  Zr79  1  0.593361  0.822577  0.517629  1
  Zr  Zr80  1  0.980826  0.842397  0.504678  1
  Zr  Zr81  1  0.205948  0.802637  0.530286  1
  Zr  Zr82  1  0.593361  0.322577  0.517629  1
  Zr  Zr83  1  0.980826  0.342397  0.504678  1
  Zr  Zr84  1  0.205948  0.302637  0.530286  1
  Zr  Zr85  1  0.480390  0.989550  0.571077  1
  Zr  Zr86  1  0.867331  0.009595  0.557968  1
  Zr  Zr87  1  0.254951  0.029428  0.545068  1
  Zr  Zr88  1  0.480390  0.489550  0.571077  1
  Zr  Zr89  1  0.867331  0.509595  0.557968  1
  Zr  Zr90  1  0.254951  0.529428  0.545068  1
  Zr  Zr91  1  0.431346  0.762504  0.556034  1
  Zr  Zr92  1  0.818273  0.782778  0.543239  1
  Zr  Zr93  1  0.043713  0.743016  0.568888  1
  Zr  Zr94  1  0.431346  0.262504  0.556034  1
  Zr  Zr95  1  0.818273  0.282778  0.543239  1
  Zr  Zr96  1  0.043713  0.243016  0.568888  1
  Zr  Zr97  1  0.318132  0.929618  0.609088  1
  Zr  Zr98  1  0.705150  0.950452  0.596713  1
  Zr  Zr99  1  0.092595  0.970057  0.583700  1
  Zr  Zr100  1  0.318132  0.429618  0.609088  1
  Zr  Zr101  1  0.705150  0.450452  0.596713  1
  Zr  Zr102  1  0.092595  0.470057  0.583700  1
  Zr  Zr103  1  0.268963  0.702395  0.594428  1
  Zr  Zr104  1  0.656020  0.723091  0.582126  1
  Zr  Zr105  1  0.880941  0.683146  0.607122  1
  Zr  Zr106  1  0.268963  0.202395  0.594428  1
  Zr  Zr107  1  0.656020  0.223091  0.582126  1
  Zr  Zr108  1  0.880941  0.183146  0.607122  1
  Zr  Zr109  1  0.158286  0.869199  0.647487  1
  Zr  Zr110  1  0.543040  0.890683  0.635722  1
  Zr  Zr111  1  0.930404  0.910837  0.622263  1
  Zr  Zr112  1  0.158286  0.369199  0.647487  1
  Zr  Zr113  1  0.543040  0.390683  0.635722  1
  Zr  Zr114  1  0.930404  0.410837  0.622263  1
  Zr  Zr115  1  0.105349  0.644187  0.633320  1
  Zr  Zr116  1  0.493776  0.662989  0.620543  1
  Zr  Zr117  1  0.717911  0.623881  0.646968  1
  Zr  Zr118  1  0.105349  0.144187  0.633320  1
  Zr  Zr119  1  0.493776  0.162989  0.620543  1
  Zr  Zr120  1  0.717911  0.123881  0.646968  1
  Zr  Zr121  1  0.996555  0.814433  0.687162  1
  Zr  Zr122  1  0.383327  0.827184  0.673746  1
  Zr  Zr123  1  0.771037  0.849261  0.660465  1
  Zr  Zr124  1  0.996555  0.314433  0.687162  1
  Zr  Zr125  1  0.383327  0.327184  0.673746  1
  Zr  Zr126  1  0.771037  0.349261  0.660465  1
  Zr  Zr127  1  0.944087  0.582357  0.671374  1
  Zr  Zr128  1  0.329790  0.600581  0.658569  1
  Zr  Zr129  1  0.554263  0.562540  0.685973  1
  Zr  Zr130  1  0.944087  0.082357  0.671374  1
  Zr  Zr131  1  0.329790  0.100581  0.658569  1
  Zr  Zr132  1  0.554263  0.062540  0.685973  1
  Zr  Zr133  1  0.832701  0.746650  0.722268  1
  Zr  Zr134  1  0.224544  0.770852  0.711117  1
  Zr  Zr135  1  0.608361  0.792428  0.700087  1
  Zr  Zr136  1  0.832701  0.246650  0.722268  1
  Zr  Zr137  1  0.224544  0.270852  0.711117  1
  Zr  Zr138  1  0.608361  0.292428  0.700087  1
  Zr  Zr139  1  0.781362  0.521653  0.709947  1
  Zr  Zr140  1  0.163446  0.546172  0.698043  1
  Zr  Zr141  1  0.389801  0.501686  0.720631  1
  Zr  Zr142  1  0.781362  0.021653  0.709947  1
  Zr  Zr143  1  0.163446  0.046172  0.698043  1
  Zr  Zr144  1  0.389801  0.001686  0.720631  1
