# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.83917055
_cell_length_b   12.81134545
_cell_length_c   46.50765507
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr144
_cell_volume   7278.77870228
_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  0.633506  0.964187  0.338523  1
  Zr  Zr2  1  0.070823  0.747662  0.274989  1
  Zr  Zr3  1  0.022496  0.016771  0.323760  1
  Zr  Zr4  1  0.390091  0.061439  0.308518  1
  Zr  Zr5  1  0.733256  0.725951  0.307347  1
  Zr  Zr6  1  0.027350  0.425976  0.283670  1
  Zr  Zr7  1  0.443233  0.400504  0.277148  1
  Zr  Zr8  1  0.337257  0.671792  0.293019  1
  Zr  Zr9  1  0.669803  0.351541  0.321830  1
  Zr  Zr10  1  0.896869  0.237792  0.288169  1
  Zr  Zr11  1  0.225631  0.920707  0.286740  1
  Zr  Zr12  1  0.143331  0.184419  0.312609  1
  Zr  Zr13  1  0.565625  0.176156  0.300198  1
  Zr  Zr14  1  0.861484  0.895099  0.301215  1
  Zr  Zr15  1  0.201361  0.521883  0.302293  1
  Zr  Zr16  1  0.586626  0.568535  0.286761  1
  Zr  Zr17  1  0.478417  0.812366  0.316329  1
  Zr  Zr18  1  0.828048  0.479806  0.318012  1
  Zr  Zr19  1  0.506305  0.842456  0.383657  1
  Zr  Zr20  1  0.967832  0.650486  0.333243  1
  Zr  Zr21  1  0.898322  0.893651  0.367062  1
  Zr  Zr22  1  0.260796  0.953390  0.351950  1
  Zr  Zr23  1  0.613275  0.599128  0.352732  1
  Zr  Zr24  1  0.924594  0.261731  0.353295  1
  Zr  Zr25  1  0.326451  0.300325  0.334123  1
  Zr  Zr26  1  0.214946  0.550813  0.368778  1
  Zr  Zr27  1  0.560695  0.232089  0.366636  1
  Zr  Zr28  1  0.782655  0.114745  0.335973  1
  Zr  Zr29  1  0.134900  0.775317  0.334146  1
  Zr  Zr30  1  0.043347  0.044247  0.390140  1
  Zr  Zr31  1  0.419835  0.084762  0.374664  1
  Zr  Zr32  1  0.750508  0.752578  0.374298  1
  Zr  Zr33  1  0.075566  0.407890  0.347510  1
  Zr  Zr34  1  0.439537  0.477749  0.335841  1
  Zr  Zr35  1  0.363199  0.705559  0.362649  1
  Zr  Zr36  1  0.708108  0.379202  0.389139  1
  Zr  Zr37  1  0.389265  0.724415  0.428875  1
  Zr  Zr38  1  0.865012  0.511944  0.382154  1
  Zr  Zr39  1  0.773433  0.776629  0.441647  1
  Zr  Zr40  1  0.152922  0.804853  0.398728  1
  Zr  Zr41  1  0.468347  0.488551  0.399345  1
  Zr  Zr42  1  0.802523  0.137903  0.400246  1
  Zr  Zr43  1  0.177710  0.197971  0.380995  1
  Zr  Zr44  1  0.098545  0.432142  0.413287  1
  Zr  Zr45  1  0.442444  0.107926  0.441872  1
  Zr  Zr46  1  0.659844  0.993644  0.405443  1
  Zr  Zr47  1  0.991970  0.676424  0.404032  1
  Zr  Zr48  1  0.919705  0.920781  0.434393  1
  Zr  Zr49  1  0.285374  0.973629  0.419488  1
  Zr  Zr50  1  0.638234  0.620427  0.419647  1
  Zr  Zr51  1  0.950760  0.285049  0.420166  1
  Zr  Zr52  1  0.342193  0.325816  0.404205  1
  Zr  Zr53  1  0.240581  0.575636  0.435565  1
  Zr  Zr54  1  0.586309  0.254373  0.434257  1
  Zr  Zr55  1  0.263640  0.598215  0.502467  1
  Zr  Zr56  1  0.731088  0.401695  0.456230  1
  Zr  Zr57  1  0.660965  0.643219  0.486514  1
  Zr  Zr58  1  0.014122  0.700424  0.471920  1
  Zr  Zr59  1  0.365748  0.348624  0.471889  1
  Zr  Zr60  1  0.682669  0.017115  0.472501  1
  Zr  Zr61  1  0.067052  0.065838  0.456762  1
  Zr  Zr62  1  0.973199  0.307693  0.487277  1
  Zr  Zr63  1  0.308671  0.995597  0.486493  1
  Zr  Zr64  1  0.530474  0.865068  0.450399  1
  Zr  Zr65  1  0.886569  0.533341  0.449062  1
  Zr  Zr66  1  0.795797  0.799747  0.509054  1
  Zr  Zr67  1  0.175948  0.826063  0.464672  1
  Zr  Zr68  1  0.491436  0.510669  0.464877  1
  Zr  Zr69  1  0.826369  0.160998  0.465900  1
  Zr  Zr70  1  0.198839  0.220691  0.448726  1
  Zr  Zr71  1  0.121215  0.455514  0.479243  1
  Zr  Zr72  1  0.465216  0.130483  0.509144  1
  Zr  Zr73  1  0.143499  0.477960  0.545614  1
  Zr  Zr74  1  0.609892  0.276870  0.501311  1
  Zr  Zr75  1  0.514105  0.533053  0.531317  1
  Zr  Zr76  1  0.909217  0.555814  0.515965  1
  Zr  Zr77  1  0.221299  0.243648  0.515855  1
  Zr  Zr78  1  0.552973  0.887489  0.517273  1
  Zr  Zr79  1  0.942232  0.944383  0.501404  1
  Zr  Zr80  1  0.848987  0.183524  0.532781  1
  Zr  Zr81  1  0.198439  0.848558  0.531271  1
  Zr  Zr82  1  0.411817  0.746493  0.495130  1
  Zr  Zr83  1  0.753624  0.424461  0.523042  1
  Zr  Zr84  1  0.683354  0.666300  0.553470  1
  Zr  Zr85  1  0.036682  0.723349  0.539145  1
  Zr  Zr86  1  0.388725  0.371202  0.539113  1
  Zr  Zr87  1  0.704991  0.039528  0.539592  1
  Zr  Zr88  1  0.089872  0.088259  0.523303  1
  Zr  Zr89  1  0.995451  0.329943  0.554274  1
  Zr  Zr90  1  0.331768  0.017956  0.553485  1
  Zr  Zr91  1  0.017351  0.351758  0.621107  1
  Zr  Zr92  1  0.487616  0.153019  0.576362  1
  Zr  Zr93  1  0.412199  0.394042  0.605907  1
  Zr  Zr94  1  0.775807  0.447195  0.589112  1
  Zr  Zr95  1  0.112604  0.110366  0.589260  1
  Zr  Zr96  1  0.434236  0.768828  0.561616  1
  Zr  Zr97  1  0.818381  0.822206  0.576322  1
  Zr  Zr98  1  0.726992  0.061548  0.606338  1
  Zr  Zr99  1  0.059560  0.746804  0.605920  1
  Zr  Zr100  1  0.286580  0.620997  0.569325  1
  Zr  Zr101  1  0.633261  0.298987  0.568363  1
  Zr  Zr102  1  0.537211  0.555796  0.598107  1
  Zr  Zr103  1  0.931451  0.578398  0.582856  1
  Zr  Zr104  1  0.243906  0.265969  0.582810  1
  Zr  Zr105  1  0.575360  0.909816  0.584454  1
  Zr  Zr106  1  0.964353  0.967835  0.568427  1
  Zr  Zr107  1  0.871961  0.206507  0.600984  1
  Zr  Zr108  1  0.221226  0.871624  0.598120  1
  Zr  Zr109  1  0.898308  0.232625  0.672079  1
  Zr  Zr110  1  0.355090  0.040029  0.620743  1
  Zr  Zr111  1  0.268102  0.289568  0.649581  1
  Zr  Zr112  1  0.657450  0.322321  0.635530  1
  Zr  Zr113  1  0.987678  0.992004  0.635587  1
  Zr  Zr114  1  0.309904  0.644253  0.636392  1
  Zr  Zr115  1  0.705442  0.689593  0.620728  1
  Zr  Zr116  1  0.596261  0.930629  0.652320  1
  Zr  Zr117  1  0.955024  0.602637  0.649589  1
  Zr  Zr118  1  0.165910  0.500413  0.611783  1
  Zr  Zr119  1  0.511024  0.174220  0.643554  1
  Zr  Zr120  1  0.433917  0.413710  0.672850  1
  Zr  Zr121  1  0.800265  0.469999  0.654374  1
  Zr  Zr122  1  0.135610  0.134612  0.654457  1
  Zr  Zr123  1  0.456554  0.791139  0.628418  1
  Zr  Zr124  1  0.839606  0.845633  0.643524  1
  Zr  Zr125  1  0.750741  0.085568  0.672069  1
  Zr  Zr126  1  0.079315  0.768428  0.672847  1
  Zr  Zr127  1  0.802045  0.136836  0.731480  1
  Zr  Zr128  1  0.247294  0.893749  0.665656  1
  Zr  Zr129  1  0.118408  0.174279  0.718960  1
  Zr  Zr130  1  0.538015  0.197959  0.709621  1
  Zr  Zr131  1  0.863172  0.872668  0.709543  1
  Zr  Zr132  1  0.192111  0.526620  0.677366  1
  Zr  Zr133  1  0.559415  0.581798  0.665608  1
  Zr  Zr134  1  0.477842  0.812296  0.695347  1
  Zr  Zr135  1  0.840038  0.452522  0.718955  1
  Zr  Zr136  1  0.048505  0.383059  0.685714  1
  Zr  Zr137  1  0.369317  0.071366  0.689440  1
  Zr  Zr138  1  0.283566  0.316779  0.715670  1
  Zr  Zr139  1  0.667490  0.354809  0.700839  1
  Zr  Zr140  1  0.020043  0.001953  0.700915  1
  Zr  Zr141  1  0.328518  0.662713  0.702317  1
  Zr  Zr142  1  0.736821  0.703529  0.689440  1
  Zr  Zr143  1  0.622618  0.957034  0.716818  1
  Zr  Zr144  1  0.982091  0.618161  0.715657  1
