# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.73489296
_cell_length_b   16.12908686
_cell_length_c   46.50981928
_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   8787.68332455
_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  0.738499  0.236022  0.304326  1
  Zr  Zr2  1  0.237982  0.236168  0.304263  1
  Zr  Zr3  1  0.873633  0.509480  0.346280  1
  Zr  Zr4  1  0.307312  0.874538  0.323845  1
  Zr  Zr5  1  0.668715  0.597349  0.286411  1
  Zr  Zr6  1  0.806597  0.873085  0.323297  1
  Zr  Zr7  1  0.205182  0.418980  0.295109  1
  Zr  Zr8  1  0.703810  0.417043  0.294772  1
  Zr  Zr9  1  0.340042  0.692645  0.333654  1
  Zr  Zr10  1  0.772381  0.054138  0.313780  1
  Zr  Zr11  1  0.842299  0.693865  0.334767  1
  Zr  Zr12  1  0.272086  0.054550  0.313921  1
  Zr  Zr13  1  0.953847  0.418721  0.295151  1
  Zr  Zr14  1  0.453601  0.417101  0.294733  1
  Zr  Zr15  1  0.092334  0.692571  0.333672  1
  Zr  Zr16  1  0.522763  0.054496  0.313951  1
  Zr  Zr17  1  0.591378  0.693898  0.334733  1
  Zr  Zr18  1  0.022095  0.054150  0.313751  1
  Zr  Zr19  1  0.989007  0.237584  0.304126  1
  Zr  Zr20  1  0.487991  0.235535  0.304314  1
  Zr  Zr21  1  0.422401  0.596022  0.287161  1
  Zr  Zr22  1  0.555481  0.872401  0.323267  1
  Zr  Zr23  1  0.913611  0.595890  0.287213  1
  Zr  Zr24  1  0.057014  0.872370  0.323272  1
  Zr  Zr25  1  0.441319  0.143120  0.365375  1
  Zr  Zr26  1  0.941597  0.143749  0.365066  1
  Zr  Zr27  1  0.577227  0.415689  0.408219  1
  Zr  Zr28  1  0.010153  0.779927  0.386109  1
  Zr  Zr29  1  0.375623  0.509575  0.346210  1
  Zr  Zr30  1  0.508817  0.779955  0.386091  1
  Zr  Zr31  1  0.909003  0.327607  0.355373  1
  Zr  Zr32  1  0.408013  0.325980  0.355578  1
  Zr  Zr33  1  0.044212  0.598634  0.397057  1
  Zr  Zr34  1  0.475481  0.960954  0.375244  1
  Zr  Zr35  1  0.544078  0.598885  0.397948  1
  Zr  Zr36  1  0.975011  0.960693  0.374960  1
  Zr  Zr37  1  0.657612  0.325917  0.355632  1
  Zr  Zr38  1  0.158248  0.327692  0.355316  1
  Zr  Zr39  1  0.793667  0.598841  0.398000  1
  Zr  Zr40  1  0.224776  0.960971  0.375213  1
  Zr  Zr41  1  0.293246  0.598674  0.397008  1
  Zr  Zr42  1  0.724909  0.960688  0.374988  1
  Zr  Zr43  1  0.691962  0.143545  0.365283  1
  Zr  Zr44  1  0.191092  0.143623  0.365203  1
  Zr  Zr45  1  0.126067  0.512479  0.344063  1
  Zr  Zr46  1  0.259246  0.779461  0.385681  1
  Zr  Zr47  1  0.624620  0.509432  0.346051  1
  Zr  Zr48  1  0.759744  0.780499  0.386436  1
  Zr  Zr49  1  0.144093  0.050368  0.427798  1
  Zr  Zr50  1  0.644489  0.050318  0.427920  1
  Zr  Zr51  1  0.280031  0.322659  0.470426  1
  Zr  Zr52  1  0.712838  0.687802  0.450000  1
  Zr  Zr53  1  0.077670  0.416740  0.407579  1
  Zr  Zr54  1  0.212673  0.687456  0.449474  1
  Zr  Zr55  1  0.610668  0.232712  0.418025  1
  Zr  Zr56  1  0.110677  0.233341  0.417729  1
  Zr  Zr57  1  0.746536  0.505312  0.460649  1
  Zr  Zr58  1  0.178575  0.868605  0.438492  1
  Zr  Zr59  1  0.246499  0.505611  0.460189  1
  Zr  Zr60  1  0.678139  0.868832  0.438585  1
  Zr  Zr61  1  0.360596  0.232805  0.417936  1
  Zr  Zr62  1  0.861034  0.233246  0.417817  1
  Zr  Zr63  1  0.496639  0.505407  0.460566  1
  Zr  Zr64  1  0.928636  0.868810  0.438551  1
  Zr  Zr65  1  0.996685  0.505517  0.460268  1
  Zr  Zr66  1  0.428167  0.868622  0.438525  1
  Zr  Zr67  1  0.394236  0.050136  0.427936  1
  Zr  Zr68  1  0.894219  0.050290  0.427690  1
  Zr  Zr69  1  0.827117  0.415723  0.408249  1
  Zr  Zr70  1  0.963051  0.687450  0.449702  1
  Zr  Zr71  1  0.327348  0.415850  0.408147  1
  Zr  Zr72  1  0.462304  0.687490  0.449643  1
  Zr  Zr73  1  0.847245  0.957630  0.490889  1
  Zr  Zr74  1  0.347442  0.957543  0.490988  1
  Zr  Zr75  1  0.982713  0.229169  0.532898  1
  Zr  Zr76  1  0.415602  0.594661  0.512798  1
  Zr  Zr77  1  0.779994  0.322373  0.470598  1
  Zr  Zr78  1  0.915811  0.594624  0.512925  1
  Zr  Zr79  1  0.313469  0.139657  0.480416  1
  Zr  Zr80  1  0.813602  0.139688  0.480438  1
  Zr  Zr81  1  0.449477  0.412122  0.523070  1
  Zr  Zr82  1  0.881753  0.776323  0.502065  1
  Zr  Zr83  1  0.949278  0.412048  0.523010  1
  Zr  Zr84  1  0.381604  0.776251  0.501987  1
  Zr  Zr85  1  0.063387  0.139829  0.480274  1
  Zr  Zr86  1  0.563461  0.139515  0.480581  1
  Zr  Zr87  1  0.199223  0.412287  0.522890  1
  Zr  Zr88  1  0.631348  0.776349  0.502079  1
  Zr  Zr89  1  0.699312  0.411884  0.523191  1
  Zr  Zr90  1  0.131751  0.776227  0.501973  1
  Zr  Zr91  1  0.097413  0.957625  0.490866  1
  Zr  Zr92  1  0.597317  0.957640  0.491069  1
  Zr  Zr93  1  0.529983  0.322350  0.470604  1
  Zr  Zr94  1  0.665805  0.594688  0.513027  1
  Zr  Zr95  1  0.030128  0.322855  0.470294  1
  Zr  Zr96  1  0.165652  0.594695  0.512745  1
  Zr  Zr97  1  0.550533  0.865177  0.554554  1
  Zr  Zr98  1  0.050570  0.865028  0.554256  1
  Zr  Zr99  1  0.685281  0.135278  0.595785  1
  Zr  Zr100  1  0.118308  0.501693  0.575587  1
  Zr  Zr101  1  0.482683  0.228953  0.533075  1
  Zr  Zr102  1  0.618944  0.501605  0.575746  1
  Zr  Zr103  1  0.016215  0.046629  0.543109  1
  Zr  Zr104  1  0.516302  0.046413  0.543540  1
  Zr  Zr105  1  0.151896  0.318964  0.585367  1
  Zr  Zr106  1  0.584697  0.683817  0.565398  1
  Zr  Zr107  1  0.651963  0.318298  0.585620  1
  Zr  Zr108  1  0.084903  0.683891  0.565396  1
  Zr  Zr109  1  0.766347  0.046475  0.543452  1
  Zr  Zr110  1  0.266482  0.046569  0.543194  1
  Zr  Zr111  1  0.901823  0.318400  0.585521  1
  Zr  Zr112  1  0.334818  0.683797  0.565324  1
  Zr  Zr113  1  0.402335  0.318856  0.585467  1
  Zr  Zr114  1  0.834921  0.683904  0.565469  1
  Zr  Zr115  1  0.800098  0.864946  0.554315  1
  Zr  Zr116  1  0.300822  0.864894  0.554338  1
  Zr  Zr117  1  0.232852  0.229501  0.532733  1
  Zr  Zr118  1  0.368512  0.501509  0.575511  1
  Zr  Zr119  1  0.732655  0.228839  0.533083  1
  Zr  Zr120  1  0.868606  0.501510  0.575737  1
  Zr  Zr121  1  0.254323  0.772963  0.618057  1
  Zr  Zr122  1  0.753475  0.772994  0.618069  1
  Zr  Zr123  1  0.387045  0.040160  0.659088  1
  Zr  Zr124  1  0.821182  0.407928  0.638217  1
  Zr  Zr125  1  0.185881  0.136661  0.594934  1
  Zr  Zr126  1  0.321196  0.408025  0.638014  1
  Zr  Zr127  1  0.719469  0.953711  0.607025  1
  Zr  Zr128  1  0.219937  0.953472  0.606305  1
  Zr  Zr129  1  0.854316  0.224086  0.647876  1
  Zr  Zr130  1  0.287604  0.590720  0.628147  1
  Zr  Zr131  1  0.355219  0.225217  0.647799  1
  Zr  Zr132  1  0.788495  0.591470  0.628508  1
  Zr  Zr133  1  0.469277  0.953676  0.607071  1
  Zr  Zr134  1  0.968581  0.953505  0.606260  1
  Zr  Zr135  1  0.604025  0.224012  0.647936  1
  Zr  Zr136  1  0.037605  0.591499  0.628453  1
  Zr  Zr137  1  0.104267  0.225322  0.647732  1
  Zr  Zr138  1  0.537656  0.590702  0.628200  1
  Zr  Zr139  1  0.503871  0.772986  0.618117  1
  Zr  Zr140  1  1.004021  0.773203  0.617988  1
  Zr  Zr141  1  0.935401  0.135559  0.595632  1
  Zr  Zr142  1  0.070802  0.408224  0.638085  1
  Zr  Zr143  1  0.435289  0.135449  0.595746  1
  Zr  Zr144  1  0.571754  0.408116  0.638187  1
  Zr  Zr145  1  0.957696  0.681670  0.680345  1
  Zr  Zr146  1  0.456383  0.679050  0.679636  1
  Zr  Zr147  1  0.096596  0.959562  0.714848  1
  Zr  Zr148  1  0.524670  0.315668  0.699121  1
  Zr  Zr149  1  0.887424  0.040282  0.659007  1
  Zr  Zr150  1  0.024646  0.315849  0.699043  1
  Zr  Zr151  1  0.423153  0.860078  0.669998  1
  Zr  Zr152  1  0.920287  0.860312  0.669756  1
  Zr  Zr153  1  0.560800  0.136040  0.707564  1
  Zr  Zr154  1  0.990768  0.498423  0.689449  1
  Zr  Zr155  1  0.059249  0.134783  0.707916  1
  Zr  Zr156  1  0.490463  0.497343  0.689371  1
  Zr  Zr157  1  0.173962  0.860218  0.669763  1
  Zr  Zr158  1  0.670957  0.860117  0.669973  1
  Zr  Zr159  1  0.309188  0.134485  0.707967  1
  Zr  Zr160  1  0.741175  0.498362  0.689495  1
  Zr  Zr161  1  0.809295  0.136127  0.707520  1
  Zr  Zr162  1  0.240459  0.497358  0.689326  1
  Zr  Zr163  1  0.207189  0.678882  0.679678  1
  Zr  Zr164  1  0.705450  0.678920  0.679699  1
  Zr  Zr165  1  0.637142  0.039931  0.659066  1
  Zr  Zr166  1  0.774972  0.316334  0.699046  1
  Zr  Zr167  1  0.138851  0.043537  0.656446  1
  Zr  Zr168  1  0.274802  0.315987  0.698972  1
