# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.86300807
_cell_length_b   12.85333484
_cell_length_c   46.93098781
_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   7382.78841368
_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  0.893158  0.228665  0.293815  1
  Zr  Zr2  1  0.235427  0.897625  0.291047  1
  Zr  Zr3  1  0.144127  0.150756  0.324232  1
  Zr  Zr4  1  0.534281  0.183433  0.306761  1
  Zr  Zr5  1  0.847887  0.869869  0.306725  1
  Zr  Zr6  1  0.184682  0.520165  0.307625  1
  Zr  Zr7  1  0.561946  0.571064  0.291052  1
  Zr  Zr8  1  0.475239  0.810776  0.323139  1
  Zr  Zr9  1  0.815229  0.479583  0.324285  1
  Zr  Zr10  1  0.621621  0.956995  0.334267  1
  Zr  Zr11  1  0.081800  0.753961  0.285434  1
  Zr  Zr12  1  0.007861  0.996582  0.316562  1
  Zr  Zr13  1  0.377410  0.048129  0.300960  1
  Zr  Zr14  1  0.712546  0.712937  0.300966  1
  Zr  Zr15  1  0.040778  0.376506  0.297873  1
  Zr  Zr16  1  0.418330  0.417364  0.285417  1
  Zr  Zr17  1  0.328743  0.664289  0.314709  1
  Zr  Zr18  1  0.661103  0.343359  0.316498  1
  Zr  Zr19  1  0.774312  0.109820  0.340196  1
  Zr  Zr20  1  0.111580  0.777217  0.347393  1
  Zr  Zr21  1  0.032209  0.029651  0.381680  1
  Zr  Zr22  1  0.402756  0.075065  0.364495  1
  Zr  Zr23  1  0.739802  0.738016  0.364494  1
  Zr  Zr24  1  0.070532  0.405987  0.360789  1
  Zr  Zr25  1  0.441923  0.446930  0.347363  1
  Zr  Zr26  1  0.361619  0.696946  0.379867  1
  Zr  Zr27  1  0.694439  0.367446  0.381623  1
  Zr  Zr28  1  0.508140  0.843338  0.389088  1
  Zr  Zr29  1  0.957439  0.635832  0.331881  1
  Zr  Zr30  1  0.881157  0.889373  0.371258  1
  Zr  Zr31  1  0.257927  0.927877  0.354255  1
  Zr  Zr32  1  0.592440  0.593376  0.354265  1
  Zr  Zr33  1  0.922221  0.257458  0.355742  1
  Zr  Zr34  1  0.300353  0.292914  0.331929  1
  Zr  Zr35  1  0.214675  0.549831  0.372464  1
  Zr  Zr36  1  0.554035  0.216466  0.371290  1
  Zr  Zr37  1  0.655010  0.990154  0.399142  1
  Zr  Zr38  1  0.988535  0.661942  0.398784  1
  Zr  Zr39  1  0.911201  0.915575  0.436688  1
  Zr  Zr40  1  0.285579  0.955765  0.418914  1
  Zr  Zr41  1  0.620605  0.620719  0.418936  1
  Zr  Zr42  1  0.949766  0.284774  0.419875  1
  Zr  Zr43  1  0.326748  0.323697  0.398833  1
  Zr  Zr44  1  0.243076  0.578009  0.437676  1
  Zr  Zr45  1  0.580487  0.246280  0.436703  1
  Zr  Zr46  1  0.390397  0.725473  0.445145  1
  Zr  Zr47  1  0.846420  0.508998  0.389780  1
  Zr  Zr48  1  0.766090  0.767602  0.428985  1
  Zr  Zr49  1  0.140052  0.805730  0.411146  1
  Zr  Zr50  1  0.470645  0.475173  0.411109  1
  Zr  Zr51  1  0.802897  0.138118  0.407083  1
  Zr  Zr52  1  0.173790  0.181678  0.389731  1
  Zr  Zr53  1  0.097621  0.432791  0.426048  1
  Zr  Zr54  1  0.432600  0.101093  0.428997  1
  Zr  Zr55  1  0.536810  0.871716  0.455139  1
  Zr  Zr56  1  0.873940  0.538910  0.455173  1
  Zr  Zr57  1  0.793135  0.796105  0.493888  1
  Zr  Zr58  1  0.168365  0.833406  0.475697  1
  Zr  Zr59  1  0.498562  0.503243  0.475653  1
  Zr  Zr60  1  0.831439  0.166358  0.473523  1
  Zr  Zr61  1  0.203951  0.208937  0.455132  1
  Zr  Zr62  1  0.125664  0.460573  0.491535  1
  Zr  Zr63  1  0.461333  0.127905  0.493916  1
  Zr  Zr64  1  0.271353  0.606021  0.502900  1
  Zr  Zr65  1  0.723694  0.395069  0.447052  1
  Zr  Zr66  1  0.648656  0.647748  0.484211  1
  Zr  Zr67  1  0.017556  0.689711  0.465017  1
  Zr  Zr68  1  0.354775  0.352460  0.465062  1
  Zr  Zr69  1  0.684051  0.018989  0.464108  1
  Zr  Zr70  1  0.060111  0.058638  0.447091  1
  Zr  Zr71  1  0.978366  0.313136  0.484390  1
  Zr  Zr72  1  0.312888  0.983548  0.484180  1
  Zr  Zr73  1  0.418674  0.753510  0.510184  1
  Zr  Zr74  1  0.753021  0.421967  0.512384  1
  Zr  Zr75  1  0.677330  0.675269  0.549747  1
  Zr  Zr76  1  0.046362  0.717428  0.531036  1
  Zr  Zr77  1  0.382776  0.380979  0.531075  1
  Zr  Zr78  1  0.712628  0.047346  0.528742  1
  Zr  Zr79  1  0.087276  0.087697  0.512405  1
  Zr  Zr80  1  0.006787  0.341346  0.549181  1
  Zr  Zr81  1  0.340673  0.011971  0.549709  1
  Zr  Zr82  1  0.153683  0.488302  0.557040  1
  Zr  Zr83  1  0.607241  0.275547  0.502167  1
  Zr  Zr84  1  0.526975  0.531539  0.540569  1
  Zr  Zr85  1  0.901712  0.567751  0.520270  1
  Zr  Zr86  1  0.233013  0.236469  0.520240  1
  Zr  Zr87  1  0.564992  0.899630  0.520833  1
  Zr  Zr88  1  0.940717  0.942060  0.502170  1
  Zr  Zr89  1  0.859667  0.194293  0.539832  1
  Zr  Zr90  1  0.196894  0.861588  0.540618  1
  Zr  Zr91  1  0.299299  0.633718  0.568014  1
  Zr  Zr92  1  0.634098  0.304816  0.567622  1
  Zr  Zr93  1  0.555698  0.560478  0.605842  1
  Zr  Zr94  1  0.929394  0.596597  0.585030  1
  Zr  Zr95  1  0.262112  0.263882  0.585012  1
  Zr  Zr96  1  0.592534  0.926879  0.586255  1
  Zr  Zr97  1  0.970225  0.968661  0.567643  1
  Zr  Zr98  1  0.888107  0.222455  0.606369  1
  Zr  Zr99  1  0.226052  0.890083  0.605896  1
  Zr  Zr100  1  0.035877  0.370189  0.614169  1
  Zr  Zr101  1  0.490641  0.154963  0.558988  1
  Zr  Zr102  1  0.411054  0.409812  0.597255  1
  Zr  Zr103  1  0.781990  0.448842  0.577590  1
  Zr  Zr104  1  0.114401  0.116422  0.577594  1
  Zr  Zr105  1  0.446432  0.781048  0.574982  1
  Zr  Zr106  1  0.820449  0.825165  0.558944  1
  Zr  Zr107  1  0.740807  0.075321  0.593060  1
  Zr  Zr108  1  0.075463  0.745439  0.597223  1
  Zr  Zr109  1  0.181992  0.516344  0.622458  1
  Zr  Zr110  1  0.519894  0.182684  0.624167  1
  Zr  Zr111  1  0.440179  0.439337  0.663971  1
  Zr  Zr112  1  0.811692  0.474083  0.642388  1
  Zr  Zr113  1  0.139930  0.145844  0.642378  1
  Zr  Zr114  1  0.474456  0.808771  0.639341  1
  Zr  Zr115  1  0.848406  0.854193  0.624106  1
  Zr  Zr116  1  0.770040  0.104359  0.656546  1
  Zr  Zr117  1  0.105271  0.774303  0.663944  1
  Zr  Zr118  1  0.916407  0.250397  0.673599  1
  Zr  Zr119  1  0.368342  0.041308  0.615567  1
  Zr  Zr120  1  0.290360  0.291458  0.649188  1
  Zr  Zr121  1  0.660370  0.334650  0.632961  1
  Zr  Zr122  1  1.000282  0.994691  0.632999  1
  Zr  Zr123  1  0.327131  0.661301  0.632839  1
  Zr  Zr124  1  0.706968  0.702638  0.615609  1
  Zr  Zr125  1  0.620601  0.954665  0.651012  1
  Zr  Zr126  1  0.957221  0.624631  0.649194  1
  Zr  Zr127  1  0.065487  0.399597  0.679495  1
  Zr  Zr128  1  0.400451  0.072429  0.681298  1
  Zr  Zr129  1  0.320765  0.315171  0.711240  1
  Zr  Zr130  1  0.683574  0.366356  0.697544  1
  Zr  Zr131  1  0.032348  0.017515  0.697588  1
  Zr  Zr132  1  0.354097  0.688072  0.696128  1
  Zr  Zr133  1  0.738357  0.734449  0.681340  1
  Zr  Zr134  1  0.646291  0.980145  0.714324  1
  Zr  Zr135  1  0.981170  0.654788  0.711241  1
  Zr  Zr136  1  0.796415  0.130354  0.718663  1
  Zr  Zr137  1  0.258846  0.921600  0.671212  1
  Zr  Zr138  1  0.168142  0.172661  0.705400  1
  Zr  Zr139  1  0.554411  0.208550  0.688968  1
  Zr  Zr140  1  0.874506  0.888464  0.688897  1
  Zr  Zr141  1  0.209347  0.543433  0.687364  1
  Zr  Zr142  1  0.587462  0.592963  0.671167  1
  Zr  Zr143  1  0.500846  0.834868  0.702882  1
  Zr  Zr144  1  0.838724  0.502055  0.705417  1
