# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.93840301
_cell_length_b   16.87732231
_cell_length_c   46.75459846
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.20240047
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr198
_cell_volume   10472.3152389
_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  0.299090  0.712945  0.290262  1
  Zr  Zr2  1  0.632424  0.379612  0.290262  1
  Zr  Zr3  1  0.520511  0.691650  0.314861  1
  Zr  Zr4  1  0.909724  0.701368  0.301815  1
  Zr  Zr5  1  0.243057  0.368035  0.301815  1
  Zr  Zr6  1  0.576390  0.034702  0.301815  1
  Zr  Zr7  1  0.965757  0.046279  0.290262  1
  Zr  Zr8  1  0.853844  0.358316  0.314861  1
  Zr  Zr9  1  0.187177  0.024983  0.314861  1
  Zr  Zr10  1  0.221879  0.554864  0.283032  1
  Zr  Zr11  1  0.555213  0.221531  0.283032  1
  Zr  Zr12  1  0.437682  0.531512  0.306603  1
  Zr  Zr13  1  0.824177  0.543405  0.295831  1
  Zr  Zr14  1  0.157510  0.210072  0.295831  1
  Zr  Zr15  1  0.490843  0.876738  0.295831  1
  Zr  Zr16  1  0.888546  0.888198  0.283032  1
  Zr  Zr17  1  0.771015  0.198179  0.306603  1
  Zr  Zr18  1  0.104348  0.864845  0.306603  1
  Zr  Zr19  1  0.122222  0.686231  0.328841  1
  Zr  Zr20  1  0.455555  0.352898  0.328841  1
  Zr  Zr21  1  0.340961  0.663232  0.354993  1
  Zr  Zr22  1  0.731996  0.675902  0.342292  1
  Zr  Zr23  1  0.065329  0.342568  0.342292  1
  Zr  Zr24  1  0.398662  0.009235  0.342292  1
  Zr  Zr25  1  0.788889  0.019564  0.328841  1
  Zr  Zr26  1  0.674295  0.329899  0.354993  1
  Zr  Zr27  1  0.007628  0.996565  0.354993  1
  Zr  Zr28  1  0.044289  0.520885  0.319302  1
  Zr  Zr29  1  0.377622  0.187552  0.319302  1
  Zr  Zr30  1  0.261162  0.505472  0.347284  1
  Zr  Zr31  1  0.655134  0.511963  0.334347  1
  Zr  Zr32  1  0.988467  0.178630  0.334347  1
  Zr  Zr33  1  0.321801  0.845296  0.334347  1
  Zr  Zr34  1  0.710956  0.854219  0.319302  1
  Zr  Zr35  1  0.594495  0.172139  0.347284  1
  Zr  Zr36  1  0.927828  0.838806  0.347284  1
  Zr  Zr37  1  0.948675  0.654437  0.368376  1
  Zr  Zr38  1  0.282008  0.321104  0.368376  1
  Zr  Zr39  1  0.165343  0.636296  0.396048  1
  Zr  Zr40  1  0.557201  0.645595  0.382240  1
  Zr  Zr41  1  0.890534  0.312262  0.382240  1
  Zr  Zr42  1  0.223868  0.978929  0.382240  1
  Zr  Zr43  1  0.615342  0.987771  0.368376  1
  Zr  Zr44  1  0.498676  0.302962  0.396048  1
  Zr  Zr45  1  0.832010  0.969629  0.396048  1
  Zr  Zr46  1  0.871551  0.495669  0.360821  1
  Zr  Zr47  1  0.204884  0.162335  0.360821  1
  Zr  Zr48  1  0.090689  0.475379  0.387209  1
  Zr  Zr49  1  0.482737  0.484377  0.373690  1
  Zr  Zr50  1  0.816070  0.151044  0.373690  1
  Zr  Zr51  1  0.149403  0.817711  0.373690  1
  Zr  Zr52  1  0.538217  0.829002  0.360821  1
  Zr  Zr53  1  0.424022  0.142046  0.387209  1
  Zr  Zr54  1  0.757356  0.808712  0.387209  1
  Zr  Zr55  1  0.774034  0.626595  0.409359  1
  Zr  Zr56  1  0.107367  0.293262  0.409359  1
  Zr  Zr57  1  0.991165  0.607541  0.435765  1
  Zr  Zr58  1  0.382863  0.616656  0.422360  1
  Zr  Zr59  1  0.716197  0.283322  0.422360  1
  Zr  Zr60  1  0.049530  0.949989  0.422360  1
  Zr  Zr61  1  0.440701  0.959928  0.409359  1
  Zr  Zr62  1  0.324498  0.274208  0.435765  1
  Zr  Zr63  1  0.657832  0.940874  0.435765  1
  Zr  Zr64  1  0.699683  0.465403  0.400911  1
  Zr  Zr65  1  0.033017  0.132070  0.400911  1
  Zr  Zr66  1  0.917261  0.446861  0.427308  1
  Zr  Zr67  1  0.308387  0.456261  0.413699  1
  Zr  Zr68  1  0.641721  0.122928  0.413699  1
  Zr  Zr69  1  0.975054  0.789594  0.413699  1
  Zr  Zr70  1  0.366350  0.798736  0.400911  1
  Zr  Zr71  1  0.250595  0.113528  0.427308  1
  Zr  Zr72  1  0.583928  0.780194  0.427308  1
  Zr  Zr73  1  0.599823  0.598029  0.449278  1
  Zr  Zr74  1  0.933156  0.264696  0.449278  1
  Zr  Zr75  1  0.817402  0.578896  0.476010  1
  Zr  Zr76  1  0.208878  0.588301  0.462603  1
  Zr  Zr77  1  0.542212  0.254968  0.462603  1
  Zr  Zr78  1  0.875545  0.921635  0.462603  1
  Zr  Zr79  1  0.266489  0.931363  0.449278  1
  Zr  Zr80  1  0.150735  0.245563  0.476010  1
  Zr  Zr81  1  0.484069  0.912230  0.476010  1
  Zr  Zr82  1  0.525825  0.437425  0.440688  1
  Zr  Zr83  1  0.859159  0.104092  0.440688  1
  Zr  Zr84  1  0.743348  0.418391  0.467415  1
  Zr  Zr85  1  0.134667  0.428108  0.454030  1
  Zr  Zr86  1  0.468000  0.094775  0.454030  1
  Zr  Zr87  1  0.801333  0.761441  0.454030  1
  Zr  Zr88  1  0.192492  0.770759  0.440688  1
  Zr  Zr89  1  0.076681  0.085057  0.467415  1
  Zr  Zr90  1  0.410015  0.751724  0.467415  1
  Zr  Zr91  1  0.426176  0.569451  0.489329  1
  Zr  Zr92  1  0.759509  0.236117  0.489329  1
  Zr  Zr93  1  0.643480  0.550547  0.516158  1
  Zr  Zr94  1  0.034788  0.560013  0.502684  1
  Zr  Zr95  1  0.368122  0.226680  0.502684  1
  Zr  Zr96  1  0.701455  0.893347  0.502684  1
  Zr  Zr97  1  0.092843  0.902784  0.489329  1
  Zr  Zr98  1  0.976813  0.217213  0.516158  1
  Zr  Zr99  1  0.310146  0.883880  0.516158  1
  Zr  Zr100  1  0.352245  0.408810  0.480607  1
  Zr  Zr101  1  0.685578  0.075477  0.480607  1
  Zr  Zr102  1  0.569548  0.389907  0.507435  1
  Zr  Zr103  1  0.960936  0.399344  0.494080  1
  Zr  Zr104  1  0.294270  0.066010  0.494080  1
  Zr  Zr105  1  0.627603  0.732677  0.494080  1
  Zr  Zr106  1  0.018912  0.742144  0.480607  1
  Zr  Zr107  1  0.902882  0.056573  0.507435  1
  Zr  Zr108  1  0.236215  0.723240  0.507435  1
  Zr  Zr109  1  0.252377  0.540967  0.529349  1
  Zr  Zr110  1  0.585710  0.207633  0.529349  1
  Zr  Zr111  1  0.469899  0.521932  0.556077  1
  Zr  Zr112  1  0.861058  0.531249  0.542734  1
  Zr  Zr113  1  0.194391  0.197916  0.542734  1
  Zr  Zr114  1  0.527724  0.864582  0.542734  1
  Zr  Zr115  1  0.919043  0.874300  0.529349  1
  Zr  Zr116  1  0.803232  0.188599  0.556077  1
  Zr  Zr117  1  0.136566  0.855265  0.556077  1
  Zr  Zr118  1  0.178322  0.380461  0.520755  1
  Zr  Zr119  1  0.511656  0.047127  0.520755  1
  Zr  Zr120  1  0.395902  0.361328  0.547486  1
  Zr  Zr121  1  0.786846  0.371056  0.534161  1
  Zr  Zr122  1  0.120180  0.037723  0.534161  1
  Zr  Zr123  1  0.453513  0.704389  0.534161  1
  Zr  Zr124  1  0.844989  0.713794  0.520755  1
  Zr  Zr125  1  0.729235  0.027994  0.547486  1
  Zr  Zr126  1  0.062569  0.694661  0.547486  1
  Zr  Zr127  1  0.078463  0.512496  0.569456  1
  Zr  Zr128  1  0.411797  0.179163  0.569456  1
  Zr  Zr129  1  0.296041  0.493954  0.595854  1
  Zr  Zr130  1  0.687337  0.503096  0.583066  1
  Zr  Zr131  1  0.020671  0.169763  0.583066  1
  Zr  Zr132  1  0.354004  0.836429  0.583066  1
  Zr  Zr133  1  0.745130  0.845829  0.569456  1
  Zr  Zr134  1  0.629374  0.160621  0.595854  1
  Zr  Zr135  1  0.962708  0.827287  0.595854  1
  Zr  Zr136  1  0.004559  0.351816  0.561000  1
  Zr  Zr137  1  0.337893  0.018483  0.561000  1
  Zr  Zr138  1  0.221690  0.332762  0.587405  1
  Zr  Zr139  1  0.612861  0.342701  0.574404  1
  Zr  Zr140  1  0.946195  0.009368  0.574404  1
  Zr  Zr141  1  0.279528  0.676035  0.574404  1
  Zr  Zr142  1  0.671226  0.685150  0.561000  1
  Zr  Zr143  1  0.555024  0.999429  0.587405  1
  Zr  Zr144  1  0.888357  0.666095  0.587405  1
  Zr  Zr145  1  0.905035  0.483978  0.609556  1
  Zr  Zr146  1  0.238369  0.150645  0.609556  1
  Zr  Zr147  1  0.124174  0.463689  0.635944  1
  Zr  Zr148  1  0.512988  0.474980  0.623075  1
  Zr  Zr149  1  0.846321  0.141646  0.623075  1
  Zr  Zr150  1  0.179655  0.808313  0.623075  1
  Zr  Zr151  1  0.571702  0.817311  0.609556  1
  Zr  Zr152  1  0.457507  0.130355  0.635944  1
  Zr  Zr153  1  0.790841  0.797022  0.635944  1
  Zr  Zr154  1  0.830382  0.323061  0.600716  1
  Zr  Zr155  1  0.163715  0.989728  0.600716  1
  Zr  Zr156  1  0.047050  0.304920  0.628388  1
  Zr  Zr157  1  0.438523  0.313762  0.614524  1
  Zr  Zr158  1  0.771857  0.980428  0.614524  1
  Zr  Zr159  1  0.105190  0.647095  0.614524  1
  Zr  Zr160  1  0.497048  0.656395  0.600716  1
  Zr  Zr161  1  0.380383  0.971586  0.628388  1
  Zr  Zr162  1  0.713716  0.638253  0.628388  1
  Zr  Zr163  1  0.734563  0.453885  0.649480  1
  Zr  Zr164  1  0.067896  0.120551  0.649480  1
  Zr  Zr165  1  0.951435  0.438472  0.677462  1
  Zr  Zr166  1  0.340591  0.447394  0.662418  1
  Zr  Zr167  1  0.673924  0.114061  0.662418  1
  Zr  Zr168  1  0.007257  0.780728  0.662418  1
  Zr  Zr169  1  0.401229  0.787218  0.649480  1
  Zr  Zr170  1  0.284769  0.105138  0.677462  1
  Zr  Zr171  1  0.618102  0.771805  0.677462  1
  Zr  Zr172  1  0.654763  0.296125  0.641772  1
  Zr  Zr173  1  0.988097  0.962792  0.641772  1
  Zr  Zr174  1  0.873502  0.273126  0.667924  1
  Zr  Zr175  1  0.263729  0.283455  0.654472  1
  Zr  Zr176  1  0.597062  0.950122  0.654472  1
  Zr  Zr177  1  0.930396  0.616789  0.654472  1
  Zr  Zr178  1  0.321430  0.629459  0.641772  1
  Zr  Zr179  1  0.206836  0.939793  0.667924  1
  Zr  Zr180  1  0.540169  0.606460  0.667924  1
  Zr  Zr181  1  0.558043  0.427845  0.690162  1
  Zr  Zr182  1  0.891376  0.094512  0.690162  1
  Zr  Zr183  1  0.773845  0.404493  0.713732  1
  Zr  Zr184  1  0.171548  0.415952  0.700933  1
  Zr  Zr185  1  0.504881  0.082619  0.700933  1
  Zr  Zr186  1  0.838214  0.749286  0.700933  1
  Zr  Zr187  1  0.224710  0.761178  0.690162  1
  Zr  Zr188  1  0.107179  0.071160  0.713732  1
  Zr  Zr189  1  0.440512  0.737826  0.713732  1
  Zr  Zr190  1  0.475214  0.267707  0.681903  1
  Zr  Zr191  1  0.808547  0.934374  0.681903  1
  Zr  Zr192  1  0.696634  0.246412  0.706502  1
  Zr  Zr193  1  0.086001  0.257989  0.694949  1
  Zr  Zr194  1  0.419334  0.924655  0.694949  1
  Zr  Zr195  1  0.752668  0.591322  0.694949  1
  Zr  Zr196  1  0.141881  0.601041  0.681903  1
  Zr  Zr197  1  0.029968  0.913078  0.706502  1
  Zr  Zr198  1  0.363301  0.579745  0.706502  1
