# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.55570319
_cell_length_b   15.82247558
_cell_length_c   46.31774958
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   81.89519958
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr162
_cell_volume   8384.14258277
_cell_formula_units_Z   162
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  0.373472  0.780533  0.311151  1
  Zr  Zr2  1  0.706805  0.447200  0.311151  1
  Zr  Zr3  1  0.832240  0.793599  0.280162  1
  Zr  Zr4  1  0.040138  0.113867  0.311151  1
  Zr  Zr5  1  0.165573  0.460266  0.280162  1
  Zr  Zr6  1  0.103147  0.788952  0.295429  1
  Zr  Zr7  1  0.498907  0.126932  0.280162  1
  Zr  Zr8  1  0.436481  0.455619  0.295429  1
  Zr  Zr9  1  0.769814  0.122286  0.295429  1
  Zr  Zr10  1  0.250442  0.613309  0.314669  1
  Zr  Zr11  1  0.583776  0.279976  0.314669  1
  Zr  Zr12  1  0.711655  0.626800  0.283646  1
  Zr  Zr13  1  0.917109  0.946643  0.314669  1
  Zr  Zr14  1  0.044989  0.293467  0.283646  1
  Zr  Zr15  1  0.980910  0.619339  0.298352  1
  Zr  Zr16  1  0.378322  0.960133  0.283646  1
  Zr  Zr17  1  0.314243  0.286006  0.298352  1
  Zr  Zr18  1  0.647576  0.952672  0.298352  1
  Zr  Zr19  1  0.185871  0.758890  0.361841  1
  Zr  Zr20  1  0.519204  0.425557  0.361841  1
  Zr  Zr21  1  0.641648  0.774806  0.328505  1
  Zr  Zr22  1  0.852538  0.092223  0.361841  1
  Zr  Zr23  1  0.974982  0.441473  0.328505  1
  Zr  Zr24  1  0.914606  0.766445  0.345465  1
  Zr  Zr25  1  0.308315  0.108140  0.328505  1
  Zr  Zr26  1  0.247939  0.433112  0.345465  1
  Zr  Zr27  1  0.581272  0.099778  0.345465  1
  Zr  Zr28  1  0.062359  0.590839  0.365224  1
  Zr  Zr29  1  0.395693  0.257505  0.365224  1
  Zr  Zr30  1  0.519912  0.606271  0.331490  1
  Zr  Zr31  1  0.729026  0.924172  0.365224  1
  Zr  Zr32  1  0.853245  0.272937  0.331490  1
  Zr  Zr33  1  0.790742  0.598739  0.348706  1
  Zr  Zr34  1  0.186578  0.939604  0.331490  1
  Zr  Zr35  1  0.124076  0.265406  0.348706  1
  Zr  Zr36  1  0.457409  0.932072  0.348706  1
  Zr  Zr37  1  0.997581  0.737068  0.411979  1
  Zr  Zr38  1  0.330914  0.403735  0.411979  1
  Zr  Zr39  1  0.456012  0.751615  0.378657  1
  Zr  Zr40  1  0.664248  0.070402  0.411979  1
  Zr  Zr41  1  0.789345  0.418282  0.378657  1
  Zr  Zr42  1  0.726590  0.744511  0.395523  1
  Zr  Zr43  1  0.122679  0.084948  0.378657  1
  Zr  Zr44  1  0.059923  0.411178  0.395523  1
  Zr  Zr45  1  0.393256  0.077844  0.395523  1
  Zr  Zr46  1  0.874008  0.569043  0.415221  1
  Zr  Zr47  1  0.207341  0.235710  0.415221  1
  Zr  Zr48  1  0.333197  0.583519  0.381820  1
  Zr  Zr49  1  0.540675  0.902376  0.415221  1
  Zr  Zr50  1  0.666530  0.250186  0.381820  1
  Zr  Zr51  1  0.603282  0.576249  0.398648  1
  Zr  Zr52  1  0.999864  0.916853  0.381820  1
  Zr  Zr53  1  0.936616  0.242916  0.398648  1
  Zr  Zr54  1  0.269949  0.909582  0.398648  1
  Zr  Zr55  1  0.809680  0.715086  0.462126  1
  Zr  Zr56  1  0.143014  0.381753  0.462126  1
  Zr  Zr57  1  0.268227  0.729688  0.428649  1
  Zr  Zr58  1  0.476347  0.048420  0.462126  1
  Zr  Zr59  1  0.601560  0.396355  0.428649  1
  Zr  Zr60  1  0.538793  0.722445  0.445443  1
  Zr  Zr61  1  0.934894  0.063022  0.428649  1
  Zr  Zr62  1  0.872127  0.389112  0.445443  1
  Zr  Zr63  1  0.205460  0.055778  0.445443  1
  Zr  Zr64  1  0.686152  0.547027  0.465330  1
  Zr  Zr65  1  0.019486  0.213694  0.465330  1
  Zr  Zr66  1  0.144937  0.561668  0.431915  1
  Zr  Zr67  1  0.352819  0.880360  0.465330  1
  Zr  Zr68  1  0.478270  0.228335  0.431915  1
  Zr  Zr69  1  0.415486  0.554309  0.448640  1
  Zr  Zr70  1  0.811604  0.895002  0.431915  1
  Zr  Zr71  1  0.748819  0.220975  0.448640  1
  Zr  Zr72  1  0.082152  0.887642  0.448640  1
  Zr  Zr73  1  0.621667  0.693146  0.512173  1
  Zr  Zr74  1  0.955000  0.359812  0.512173  1
  Zr  Zr75  1  0.080388  0.707759  0.478743  1
  Zr  Zr76  1  0.288334  0.026479  0.512173  1
  Zr  Zr77  1  0.413722  0.374426  0.478743  1
  Zr  Zr78  1  0.350971  0.700452  0.495453  1
  Zr  Zr79  1  0.747055  0.041092  0.478743  1
  Zr  Zr80  1  0.684304  0.367119  0.495453  1
  Zr  Zr81  1  0.017637  0.033785  0.495453  1
  Zr  Zr82  1  0.498239  0.525060  0.515397  1
  Zr  Zr83  1  0.831573  0.191727  0.515397  1
  Zr  Zr84  1  0.956961  0.539674  0.481966  1
  Zr  Zr85  1  0.164906  0.858393  0.515397  1
  Zr  Zr86  1  0.290294  0.206340  0.481966  1
  Zr  Zr87  1  0.227657  0.532367  0.498687  1
  Zr  Zr88  1  0.623627  0.873007  0.481966  1
  Zr  Zr89  1  0.560990  0.199034  0.498687  1
  Zr  Zr90  1  0.894324  0.865700  0.498687  1
  Zr  Zr91  1  0.433691  0.671151  0.562225  1
  Zr  Zr92  1  0.767024  0.337817  0.562225  1
  Zr  Zr93  1  0.892475  0.685792  0.528809  1
  Zr  Zr94  1  0.100357  0.004484  0.562225  1
  Zr  Zr95  1  0.225809  0.352459  0.528809  1
  Zr  Zr96  1  0.163142  0.678510  0.545500  1
  Zr  Zr97  1  0.559142  0.019126  0.528809  1
  Zr  Zr98  1  0.496475  0.345177  0.545500  1
  Zr  Zr99  1  0.829809  0.011844  0.545500  1
  Zr  Zr100  1  0.310401  0.503131  0.565490  1
  Zr  Zr101  1  0.643734  0.169797  0.565490  1
  Zr  Zr102  1  0.768947  0.517733  0.532014  1
  Zr  Zr103  1  0.977067  0.836464  0.565490  1
  Zr  Zr104  1  0.102281  0.184399  0.532014  1
  Zr  Zr105  1  0.039834  0.510374  0.548697  1
  Zr  Zr106  1  0.435614  0.851066  0.532014  1
  Zr  Zr107  1  0.373168  0.177041  0.548697  1
  Zr  Zr108  1  0.706501  0.843708  0.548697  1
  Zr  Zr109  1  0.245431  0.649300  0.612320  1
  Zr  Zr110  1  0.578764  0.315967  0.612320  1
  Zr  Zr111  1  0.704620  0.663776  0.578919  1
  Zr  Zr112  1  0.912097  0.982633  0.612320  1
  Zr  Zr113  1  0.037953  0.330443  0.578919  1
  Zr  Zr114  1  0.975345  0.656570  0.595491  1
  Zr  Zr115  1  0.371287  0.997109  0.578919  1
  Zr  Zr116  1  0.308679  0.323237  0.595491  1
  Zr  Zr117  1  0.642012  0.989903  0.595491  1
  Zr  Zr118  1  0.122616  0.481204  0.615482  1
  Zr  Zr119  1  0.455949  0.147871  0.615482  1
  Zr  Zr120  1  0.581047  0.495751  0.582160  1
  Zr  Zr121  1  0.789282  0.814537  0.615482  1
  Zr  Zr122  1  0.914380  0.162418  0.582160  1
  Zr  Zr123  1  0.852038  0.488308  0.598616  1
  Zr  Zr124  1  0.247713  0.829084  0.582160  1
  Zr  Zr125  1  0.185371  0.154975  0.598616  1
  Zr  Zr126  1  0.518705  0.821642  0.598616  1
  Zr  Zr127  1  0.058716  0.626549  0.662650  1
  Zr  Zr128  1  0.392049  0.293215  0.662650  1
  Zr  Zr129  1  0.516268  0.641980  0.628916  1
  Zr  Zr130  1  0.725383  0.959882  0.662650  1
  Zr  Zr131  1  0.849602  0.308647  0.628916  1
  Zr  Zr132  1  0.787885  0.634080  0.645434  1
  Zr  Zr133  1  0.182935  0.975314  0.628916  1
  Zr  Zr134  1  0.121219  0.300747  0.645434  1
  Zr  Zr135  1  0.454552  0.967414  0.645434  1
  Zr  Zr136  1  0.936979  0.458013  0.665635  1
  Zr  Zr137  1  0.270313  0.124679  0.665635  1
  Zr  Zr138  1  0.392757  0.473929  0.632299  1
  Zr  Zr139  1  0.603646  0.791346  0.665635  1
  Zr  Zr140  1  0.726090  0.140596  0.632299  1
  Zr  Zr141  1  0.664022  0.466374  0.648674  1
  Zr  Zr142  1  0.059424  0.807263  0.632299  1
  Zr  Zr143  1  0.997355  0.133041  0.648674  1
  Zr  Zr144  1  0.330689  0.799708  0.648674  1
  Zr  Zr145  1  0.866972  0.606019  0.710494  1
  Zr  Zr146  1  0.200306  0.272686  0.710494  1
  Zr  Zr147  1  0.328185  0.619510  0.679471  1
  Zr  Zr148  1  0.533639  0.939352  0.710494  1
  Zr  Zr149  1  0.661519  0.286177  0.679471  1
  Zr  Zr150  1  0.597718  0.613480  0.695788  1
  Zr  Zr151  1  0.994852  0.952843  0.679471  1
  Zr  Zr152  1  0.931051  0.280147  0.695788  1
  Zr  Zr153  1  0.264385  0.946814  0.695788  1
  Zr  Zr154  1  0.746388  0.439220  0.713978  1
  Zr  Zr155  1  0.079721  0.105887  0.713978  1
  Zr  Zr156  1  0.205156  0.452286  0.682989  1
  Zr  Zr157  1  0.413054  0.772554  0.713978  1
  Zr  Zr158  1  0.538489  0.118952  0.682989  1
  Zr  Zr159  1  0.475480  0.443867  0.698711  1
  Zr  Zr160  1  0.871823  0.785619  0.682989  1
  Zr  Zr161  1  0.808814  0.110534  0.698711  1
  Zr  Zr162  1  0.142147  0.777200  0.698711  1
