# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.02923748
_cell_length_b   17.84940338
_cell_length_c   15.60130133
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   68.94827557
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr179
_cell_volume   4165.800114
_cell_formula_units_Z   179
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  0.955781  0.111476  0.583048  1
  Zr  Zr2  1  0.955781  0.111476  0.917293  1
  Zr  Zr3  1  0.791401  0.275350  0.250170  1
  Zr  Zr4  1  0.789635  0.277883  0.582999  1
  Zr  Zr5  1  0.789635  0.277883  0.917342  1
  Zr  Zr6  1  0.623253  0.443986  0.250170  1
  Zr  Zr7  1  0.622710  0.444638  0.583360  1
  Zr  Zr8  1  0.622710  0.444638  0.916981  1
  Zr  Zr9  1  0.455818  0.611518  0.250170  1
  Zr  Zr10  1  0.455829  0.611524  0.583415  1
  Zr  Zr11  1  0.455829  0.611524  0.916926  1
  Zr  Zr12  1  0.288270  0.778963  0.250170  1
  Zr  Zr13  1  0.288940  0.778402  0.583357  1
  Zr  Zr14  1  0.288940  0.778402  0.916984  1
  Zr  Zr15  1  0.119574  0.947185  0.250170  1
  Zr  Zr16  1  0.122209  0.945289  0.582997  1
  Zr  Zr17  1  0.122209  0.945289  0.917343  1
  Zr  Zr18  1  0.152621  0.111881  0.250170  1
  Zr  Zr19  1  0.155457  0.111255  0.582994  1
  Zr  Zr20  1  0.155457  0.111255  0.917346  1
  Zr  Zr21  1  0.989073  0.275324  0.250170  1
  Zr  Zr22  1  0.988814  0.277859  0.583005  1
  Zr  Zr23  1  0.988814  0.277859  0.917336  1
  Zr  Zr24  1  0.822836  0.443919  0.250170  1
  Zr  Zr25  1  0.822484  0.444758  0.583366  1
  Zr  Zr26  1  0.822484  0.444758  0.916975  1
  Zr  Zr27  1  0.655945  0.611316  0.250170  1
  Zr  Zr28  1  0.655817  0.611489  0.583415  1
  Zr  Zr29  1  0.655817  0.611489  0.916926  1
  Zr  Zr30  1  0.488887  0.778371  0.250170  1
  Zr  Zr31  1  0.489088  0.778203  0.583414  1
  Zr  Zr32  1  0.489088  0.778203  0.916926  1
  Zr  Zr33  1  0.321464  0.945313  0.250170  1
  Zr  Zr34  1  0.322354  0.944870  0.583360  1
  Zr  Zr35  1  0.322354  0.944870  0.916981  1
  Zr  Zr36  1  0.355054  0.111490  0.250170  1
  Zr  Zr37  1  0.355662  0.111380  0.583343  1
  Zr  Zr38  1  0.355662  0.111380  0.916998  1
  Zr  Zr39  1  0.188779  0.277804  0.250170  1
  Zr  Zr40  1  0.189058  0.278061  0.583743  1
  Zr  Zr41  1  0.189058  0.278061  0.916598  1
  Zr  Zr42  1  0.022303  0.443944  0.250170  1
  Zr  Zr43  1  0.022317  0.444605  0.583376  1
  Zr  Zr44  1  0.022317  0.444605  0.916965  1
  Zr  Zr45  1  0.855836  0.611462  0.250170  1
  Zr  Zr46  1  0.855748  0.611572  0.583407  1
  Zr  Zr47  1  0.855748  0.611572  0.916934  1
  Zr  Zr48  1  0.689213  0.778379  0.250170  1
  Zr  Zr49  1  0.689118  0.778218  0.583413  1
  Zr  Zr50  1  0.689118  0.778218  0.916928  1
  Zr  Zr51  1  0.522375  0.945007  0.250170  1
  Zr  Zr52  1  0.522445  0.944822  0.583397  1
  Zr  Zr53  1  0.522445  0.944822  0.916944  1
  Zr  Zr54  1  0.556498  0.111491  0.250170  1
  Zr  Zr55  1  0.555978  0.111382  0.583342  1
  Zr  Zr56  1  0.555978  0.111382  0.916998  1
  Zr  Zr57  1  0.389187  0.277956  0.250170  1
  Zr  Zr58  1  0.389142  0.278077  0.583529  1
  Zr  Zr59  1  0.389142  0.278077  0.916812  1
  Zr  Zr60  1  0.222353  0.444685  0.250170  1
  Zr  Zr61  1  0.222412  0.444789  0.583523  1
  Zr  Zr62  1  0.222412  0.444789  0.916818  1
  Zr  Zr63  1  0.055634  0.611420  0.250170  1
  Zr  Zr64  1  0.055685  0.611434  0.583473  1
  Zr  Zr65  1  0.055685  0.611434  0.916868  1
  Zr  Zr66  1  0.889303  0.778960  0.250170  1
  Zr  Zr67  1  0.889083  0.778422  0.583353  1
  Zr  Zr68  1  0.889083  0.778422  0.916988  1
  Zr  Zr69  1  0.723034  0.945321  0.250170  1
  Zr  Zr70  1  0.722496  0.944877  0.583359  1
  Zr  Zr71  1  0.722496  0.944877  0.916981  1
  Zr  Zr72  1  0.758615  0.111891  0.250170  1
  Zr  Zr73  1  0.756277  0.111267  0.582996  1
  Zr  Zr74  1  0.756277  0.111267  0.917345  1
  Zr  Zr75  1  0.589717  0.277813  0.250170  1
  Zr  Zr76  1  0.589234  0.278066  0.583739  1
  Zr  Zr77  1  0.589234  0.278066  0.916602  1
  Zr  Zr78  1  0.422627  0.444707  0.250170  1
  Zr  Zr79  1  0.422500  0.444803  0.583513  1
  Zr  Zr80  1  0.422500  0.444803  0.916827  1
  Zr  Zr81  1  0.255687  0.611628  0.250170  1
  Zr  Zr82  1  0.255761  0.611527  0.583506  1
  Zr  Zr83  1  0.255761  0.611527  0.916834  1
  Zr  Zr84  1  0.088847  0.778674  0.250170  1
  Zr  Zr85  1  0.089042  0.778233  0.583725  1
  Zr  Zr86  1  0.089042  0.778233  0.916616  1
  Zr  Zr87  1  0.923402  0.947204  0.250170  1
  Zr  Zr88  1  0.922285  0.945311  0.582998  1
  Zr  Zr89  1  0.922285  0.945311  0.917343  1
  Zr  Zr90  1  0.075985  0.056848  0.086083  1
  Zr  Zr91  1  0.075985  0.056848  0.414258  1
  Zr  Zr92  1  0.077864  0.055995  0.750170  1
  Zr  Zr93  1  0.912077  0.220719  0.086075  1
  Zr  Zr94  1  0.912077  0.220719  0.414266  1
  Zr  Zr95  1  0.911388  0.222443  0.750170  1
  Zr  Zr96  1  0.745180  0.388482  0.083828  1
  Zr  Zr97  1  0.745180  0.388482  0.416513  1
  Zr  Zr98  1  0.744821  0.388999  0.750170  1
  Zr  Zr99  1  0.578187  0.555727  0.083646  1
  Zr  Zr100  1  0.578187  0.555727  0.416695  1
  Zr  Zr101  1  0.578080  0.555864  0.750170  1
  Zr  Zr102  1  0.411117  0.722811  0.083645  1
  Zr  Zr103  1  0.411117  0.722811  0.416695  1
  Zr  Zr104  1  0.411270  0.722680  0.750170  1
  Zr  Zr105  1  0.243856  0.889839  0.083831  1
  Zr  Zr106  1  0.243856  0.889839  0.416510  1
  Zr  Zr107  1  0.244392  0.889448  0.750170  1
  Zr  Zr108  1  0.277187  0.056194  0.083837  1
  Zr  Zr109  1  0.277187  0.056194  0.416504  1
  Zr  Zr110  1  0.277743  0.056043  0.750170  1
  Zr  Zr111  1  0.111795  0.222902  0.083015  1
  Zr  Zr112  1  0.111795  0.222902  0.417326  1
  Zr  Zr113  1  0.111155  0.222451  0.750170  1
  Zr  Zr114  1  0.944788  0.388421  0.083820  1
  Zr  Zr115  1  0.944788  0.388421  0.416521  1
  Zr  Zr116  1  0.944726  0.388962  0.750170  1
  Zr  Zr117  1  0.778168  0.555590  0.083654  1
  Zr  Zr118  1  0.778168  0.555590  0.416687  1
  Zr  Zr119  1  0.778061  0.555826  0.750170  1
  Zr  Zr120  1  0.611346  0.722658  0.083619  1
  Zr  Zr121  1  0.611346  0.722658  0.416721  1
  Zr  Zr122  1  0.611340  0.722622  0.750170  1
  Zr  Zr123  1  0.444326  0.889538  0.083664  1
  Zr  Zr124  1  0.444326  0.889538  0.416677  1
  Zr  Zr125  1  0.444557  0.889359  0.750170  1
  Zr  Zr126  1  0.477950  0.056063  0.083701  1
  Zr  Zr127  1  0.477950  0.056063  0.416640  1
  Zr  Zr128  1  0.477992  0.055953  0.750170  1
  Zr  Zr129  1  0.311381  0.222629  0.083493  1
  Zr  Zr130  1  0.311381  0.222629  0.416847  1
  Zr  Zr131  1  0.311352  0.222512  0.750170  1
  Zr  Zr132  1  0.144708  0.389262  0.083488  1
  Zr  Zr133  1  0.144708  0.389262  0.416853  1
  Zr  Zr134  1  0.144606  0.389269  0.750170  1
  Zr  Zr135  1  0.977983  0.555570  0.083619  1
  Zr  Zr136  1  0.977983  0.555570  0.416722  1
  Zr  Zr137  1  0.977956  0.555796  0.750170  1
  Zr  Zr138  1  0.811443  0.722726  0.083653  1
  Zr  Zr139  1  0.811443  0.722726  0.416688  1
  Zr  Zr140  1  0.811359  0.722658  0.750170  1
  Zr  Zr141  1  0.644816  0.889523  0.083663  1
  Zr  Zr142  1  0.644816  0.889523  0.416678  1
  Zr  Zr143  1  0.644710  0.889355  0.750170  1
  Zr  Zr144  1  0.678609  0.056189  0.083836  1
  Zr  Zr145  1  0.678609  0.056189  0.416505  1
  Zr  Zr146  1  0.678169  0.056040  0.750170  1
  Zr  Zr147  1  0.511266  0.222630  0.083493  1
  Zr  Zr148  1  0.511266  0.222630  0.416848  1
  Zr  Zr149  1  0.511384  0.222512  0.750170  1
  Zr  Zr150  1  0.344667  0.389283  0.083518  1
  Zr  Zr151  1  0.344667  0.389283  0.416823  1
  Zr  Zr152  1  0.344683  0.389229  0.750170  1
  Zr  Zr153  1  0.177999  0.555891  0.083526  1
  Zr  Zr154  1  0.177999  0.555891  0.416815  1
  Zr  Zr155  1  0.177972  0.555966  0.750170  1
  Zr  Zr156  1  0.011338  0.722407  0.083519  1
  Zr  Zr157  1  0.011338  0.722407  0.416821  1
  Zr  Zr158  1  0.011258  0.722574  0.750170  1
  Zr  Zr159  1  0.845031  0.889804  0.083833  1
  Zr  Zr160  1  0.845031  0.889804  0.416508  1
  Zr  Zr161  1  0.844805  0.889430  0.750170  1
  Zr  Zr162  1  0.879271  0.056848  0.086080  1
  Zr  Zr163  1  0.879271  0.056848  0.414260  1
  Zr  Zr164  1  0.878080  0.055996  0.750170  1
  Zr  Zr165  1  0.710624  0.222916  0.083017  1
  Zr  Zr166  1  0.710624  0.222916  0.417323  1
  Zr  Zr167  1  0.711631  0.222456  0.750170  1
  Zr  Zr168  1  0.544619  0.389295  0.083496  1
  Zr  Zr169  1  0.544619  0.389295  0.416845  1
  Zr  Zr170  1  0.544732  0.389267  0.750170  1
  Zr  Zr171  1  0.378022  0.555951  0.083536  1
  Zr  Zr172  1  0.378022  0.555951  0.416805  1
  Zr  Zr173  1  0.378029  0.555951  0.750170  1
  Zr  Zr174  1  0.211358  0.722540  0.083499  1
  Zr  Zr175  1  0.211358  0.722540  0.416841  1
  Zr  Zr176  1  0.211357  0.722656  0.750170  1
  Zr  Zr177  1  0.044913  0.888581  0.083025  1
  Zr  Zr178  1  0.044913  0.888581  0.417316  1
  Zr  Zr179  1  0.044557  0.889504  0.750170  1
