# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.23465636
_cell_length_b   11.23671040
_cell_length_c   49.32486785
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082952
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr126
_cell_volume   6195.58769814
_cell_formula_units_Z   126
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  0.071833  0.405539  0.323170  1
  Zr  Zr2  1  0.405166  0.072206  0.323170  1
  Zr  Zr3  1  0.480188  0.480553  0.276493  1
  Zr  Zr4  1  0.738499  0.738873  0.323170  1
  Zr  Zr5  1  0.813522  0.147220  0.276493  1
  Zr  Zr6  1  0.766686  0.433720  0.297294  1
  Zr  Zr7  1  0.146855  0.813887  0.276493  1
  Zr  Zr8  1  0.100019  0.100386  0.297294  1
  Zr  Zr9  1  0.433352  0.767053  0.297294  1
  Zr  Zr10  1  1.003602  0.337291  0.267859  1
  Zr  Zr11  1  0.336935  1.003958  0.267859  1
  Zr  Zr12  1  0.288826  0.289175  0.286107  1
  Zr  Zr13  1  0.670268  0.670625  0.267859  1
  Zr  Zr14  1  0.622159  0.955841  0.286107  1
  Zr  Zr15  1  0.580609  0.247654  0.306985  1
  Zr  Zr16  1  0.955492  0.622508  0.286107  1
  Zr  Zr17  1  0.913942  0.914321  0.306985  1
  Zr  Zr18  1  0.247276  0.580988  0.306985  1
  Zr  Zr19  1  0.975172  0.308913  0.388287  1
  Zr  Zr20  1  0.308505  0.975580  0.388287  1
  Zr  Zr21  1  0.371802  0.372192  0.342887  1
  Zr  Zr22  1  0.641838  0.642246  0.388287  1
  Zr  Zr23  1  0.705135  0.038858  0.342887  1
  Zr  Zr24  1  0.670422  0.337490  0.364473  1
  Zr  Zr25  1  0.038468  0.705525  0.342887  1
  Zr  Zr26  1  1.003756  1.004156  0.364473  1
  Zr  Zr27  1  0.337089  0.670823  0.364473  1
  Zr  Zr28  1  0.889360  0.223078  0.332641  1
  Zr  Zr29  1  0.222693  0.889745  0.332641  1
  Zr  Zr30  1  0.187034  0.187426  0.354998  1
  Zr  Zr31  1  0.556026  0.556411  0.332641  1
  Zr  Zr32  1  0.520368  0.854092  0.354998  1
  Zr  Zr33  1  0.491478  0.158551  0.377698  1
  Zr  Zr34  1  0.853701  0.520759  0.354998  1
  Zr  Zr35  1  0.824811  0.825217  0.377698  1
  Zr  Zr36  1  0.158145  0.491884  0.377698  1
  Zr  Zr37  1  0.879124  0.212897  0.454940  1
  Zr  Zr38  1  0.212458  0.879563  0.454940  1
  Zr  Zr39  1  0.275730  0.276151  0.410585  1
  Zr  Zr40  1  0.545791  0.546230  0.454940  1
  Zr  Zr41  1  0.609063  0.942818  0.410585  1
  Zr  Zr42  1  0.577766  0.244863  0.432944  1
  Zr  Zr43  1  0.942397  0.609485  0.410585  1
  Zr  Zr44  1  0.911099  0.911529  0.432944  1
  Zr  Zr45  1  0.244432  0.578196  0.432944  1
  Zr  Zr46  1  0.792094  0.125842  0.398894  1
  Zr  Zr47  1  0.125428  0.792508  0.398894  1
  Zr  Zr48  1  0.092289  0.092713  0.420999  1
  Zr  Zr49  1  0.458761  0.459175  0.398894  1
  Zr  Zr50  1  0.425622  0.759380  0.420999  1
  Zr  Zr51  1  0.395081  0.062184  0.444010  1
  Zr  Zr52  1  0.758956  0.426046  0.420999  1
  Zr  Zr53  1  0.728414  0.728850  0.444010  1
  Zr  Zr54  1  0.061747  0.395517  0.444010  1
  Zr  Zr55  1  0.783498  0.117302  0.521935  1
  Zr  Zr56  1  0.116831  0.783969  0.521935  1
  Zr  Zr57  1  0.179979  0.180430  0.477210  1
  Zr  Zr58  1  0.450165  0.450636  0.521935  1
  Zr  Zr59  1  0.513312  0.847097  0.477210  1
  Zr  Zr60  1  0.481931  0.149060  0.499693  1
  Zr  Zr61  1  0.846645  0.513763  0.477210  1
  Zr  Zr62  1  0.815265  0.815727  0.499693  1
  Zr  Zr63  1  0.148598  0.482394  0.499693  1
  Zr  Zr64  1  0.696298  0.030078  0.466272  1
  Zr  Zr65  1  0.029632  0.696745  0.466272  1
  Zr  Zr66  1  0.997865  0.998320  0.488514  1
  Zr  Zr67  1  0.362965  0.363411  0.466272  1
  Zr  Zr68  1  0.331198  0.664987  0.488514  1
  Zr  Zr69  1  0.299818  0.966950  0.510997  1
  Zr  Zr70  1  0.664532  0.331653  0.488514  1
  Zr  Zr71  1  0.633151  0.633617  0.510997  1
  Zr  Zr72  1  0.966485  0.300284  0.510997  1
  Zr  Zr73  1  0.687702  0.021539  0.589313  1
  Zr  Zr74  1  0.021036  0.688205  0.589313  1
  Zr  Zr75  1  0.084716  0.085197  0.544197  1
  Zr  Zr76  1  0.354369  0.354872  0.589313  1
  Zr  Zr77  1  0.418049  0.751863  0.544197  1
  Zr  Zr78  1  0.387508  0.054667  0.567208  1
  Zr  Zr79  1  0.751383  0.418530  0.544197  1
  Zr  Zr80  1  0.720841  0.721334  0.567208  1
  Zr  Zr81  1  0.054174  0.388001  0.567208  1
  Zr  Zr82  1  0.600672  0.934483  0.533266  1
  Zr  Zr83  1  0.934006  0.601150  0.533266  1
  Zr  Zr84  1  0.902031  0.902518  0.555263  1
  Zr  Zr85  1  0.267339  0.267817  0.533266  1
  Zr  Zr86  1  0.235364  0.569184  0.555263  1
  Zr  Zr87  1  0.204067  0.871229  0.577622  1
  Zr  Zr88  1  0.568698  0.235851  0.555263  1
  Zr  Zr89  1  0.537400  0.537896  0.577622  1
  Zr  Zr90  1  0.870733  0.204562  0.577622  1
  Zr  Zr91  1  0.590437  0.924302  0.655565  1
  Zr  Zr92  1  0.923770  0.590969  0.655565  1
  Zr  Zr93  1  0.988319  0.988830  0.610509  1
  Zr  Zr94  1  0.257104  0.257636  0.655565  1
  Zr  Zr95  1  0.321652  0.655496  0.610509  1
  Zr  Zr96  1  0.292762  0.959955  0.633208  1
  Zr  Zr97  1  0.654985  0.322163  0.610509  1
  Zr  Zr98  1  0.626096  0.626621  0.633208  1
  Zr  Zr99  1  0.959429  0.293288  0.633208  1
  Zr  Zr100  1  0.504625  0.838467  0.599920  1
  Zr  Zr101  1  0.837958  0.505134  0.599920  1
  Zr  Zr102  1  0.809374  0.809891  0.623734  1
  Zr  Zr103  1  0.171292  0.171801  0.599920  1
  Zr  Zr104  1  0.142707  0.476557  0.623734  1
  Zr  Zr105  1  0.107995  0.775189  0.645320  1
  Zr  Zr106  1  0.476041  0.143224  0.623734  1
  Zr  Zr107  1  0.441328  0.441855  0.645320  1
  Zr  Zr108  1  0.774662  0.108522  0.645320  1
  Zr  Zr109  1  0.476195  0.810089  0.720347  1
  Zr  Zr110  1  0.809528  0.476756  0.720347  1
  Zr  Zr111  1  0.899187  0.899726  0.681222  1
  Zr  Zr112  1  0.142862  0.143422  0.720347  1
  Zr  Zr113  1  0.232521  0.566393  0.681222  1
  Zr  Zr114  1  0.190971  0.858206  0.702099  1
  Zr  Zr115  1  0.565854  0.233059  0.681222  1
  Zr  Zr116  1  0.524304  0.524872  0.702099  1
  Zr  Zr117  1  0.857638  0.191539  0.702099  1
  Zr  Zr118  1  0.407964  0.741841  0.665036  1
  Zr  Zr119  1  0.741297  0.408507  0.665036  1
  Zr  Zr120  1  0.713111  0.713661  0.690913  1
  Zr  Zr121  1  0.074631  0.075174  0.665036  1
  Zr  Zr122  1  0.046444  0.380327  0.690913  1
  Zr  Zr123  1  0.999608  0.666827  0.711714  1
  Zr  Zr124  1  0.379778  0.046994  0.690913  1
  Zr  Zr125  1  0.332942  0.333494  0.711714  1
  Zr  Zr126  1  0.666275  1.000160  0.711714  1
