# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.11523650
_cell_length_b   16.76287738
_cell_length_c   46.09768462
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.40116094
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr156
_cell_volume   8101.35221254
_cell_formula_units_Z   156
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  0.456911  0.736252  0.301598  1
  Zr  Zr2  1  0.956911  0.736252  0.301598  1
  Zr  Zr3  1  0.876196  0.076945  0.290957  1
  Zr  Zr4  1  0.290489  0.414779  0.281116  1
  Zr  Zr5  1  0.376196  0.076945  0.290957  1
  Zr  Zr6  1  0.790489  0.414779  0.281116  1
  Zr  Zr7  1  0.207549  0.576905  0.290953  1
  Zr  Zr8  1  0.707549  0.576905  0.290953  1
  Zr  Zr9  1  0.631045  0.914830  0.281102  1
  Zr  Zr10  1  0.786109  0.236228  0.301587  1
  Zr  Zr11  1  0.131045  0.914830  0.281102  1
  Zr  Zr12  1  0.286109  0.236228  0.301587  1
  Zr  Zr13  1  0.196795  0.716858  0.335786  1
  Zr  Zr14  1  0.696795  0.716858  0.335786  1
  Zr  Zr15  1  0.616684  0.057627  0.324537  1
  Zr  Zr16  1  0.033897  0.396218  0.312987  1
  Zr  Zr17  1  0.116684  0.057627  0.324537  1
  Zr  Zr18  1  0.533897  0.396218  0.312987  1
  Zr  Zr19  1  0.947731  0.557629  0.324530  1
  Zr  Zr20  1  0.447731  0.557629  0.324530  1
  Zr  Zr21  1  0.369050  0.896209  0.312967  1
  Zr  Zr22  1  0.526862  0.216871  0.335778  1
  Zr  Zr23  1  0.869050  0.896209  0.312967  1
  Zr  Zr24  1  0.026862  0.216871  0.335778  1
  Zr  Zr25  1  0.935527  0.695263  0.370765  1
  Zr  Zr26  1  0.435527  0.695263  0.370765  1
  Zr  Zr27  1  0.356113  0.035795  0.359309  1
  Zr  Zr28  1  0.775071  0.375918  0.348085  1
  Zr  Zr29  1  0.856113  0.035795  0.359309  1
  Zr  Zr30  1  0.275071  0.375918  0.348085  1
  Zr  Zr31  1  0.686483  0.535799  0.359306  1
  Zr  Zr32  1  0.186483  0.535799  0.359306  1
  Zr  Zr33  1  0.107627  0.875924  0.348072  1
  Zr  Zr34  1  0.266548  0.195268  0.370757  1
  Zr  Zr35  1  0.607627  0.875924  0.348072  1
  Zr  Zr36  1  0.766548  0.195268  0.370757  1
  Zr  Zr37  1  0.675210  0.674691  0.405357  1
  Zr  Zr38  1  0.175210  0.674691  0.405357  1
  Zr  Zr39  1  0.095468  0.014895  0.393949  1
  Zr  Zr40  1  0.515019  0.354906  0.382457  1
  Zr  Zr41  1  0.595468  0.014895  0.393949  1
  Zr  Zr42  1  0.015019  0.354906  0.382457  1
  Zr  Zr43  1  0.426243  0.514899  0.393944  1
  Zr  Zr44  1  0.926243  0.514899  0.393944  1
  Zr  Zr45  1  0.846689  0.854910  0.382444  1
  Zr  Zr46  1  0.006303  0.174694  0.405348  1
  Zr  Zr47  1  0.346689  0.854910  0.382444  1
  Zr  Zr48  1  0.506303  0.174694  0.405348  1
  Zr  Zr49  1  0.414874  0.653953  0.439892  1
  Zr  Zr50  1  0.914874  0.653953  0.439892  1
  Zr  Zr51  1  0.835127  0.994170  0.428358  1
  Zr  Zr52  1  0.255034  0.334349  0.416930  1
  Zr  Zr53  1  0.335127  0.994170  0.428358  1
  Zr  Zr54  1  0.755034  0.334349  0.416930  1
  Zr  Zr55  1  0.165874  0.494175  0.428353  1
  Zr  Zr56  1  0.665874  0.494175  0.428353  1
  Zr  Zr57  1  0.586136  0.834354  0.416920  1
  Zr  Zr58  1  0.745915  0.153957  0.439883  1
  Zr  Zr59  1  0.086136  0.834354  0.416920  1
  Zr  Zr60  1  0.245915  0.153957  0.439883  1
  Zr  Zr61  1  0.154550  0.633186  0.474448  1
  Zr  Zr62  1  0.654550  0.633186  0.474448  1
  Zr  Zr63  1  0.574769  0.973438  0.462967  1
  Zr  Zr64  1  0.994791  0.313667  0.451479  1
  Zr  Zr65  1  0.074769  0.973438  0.462967  1
  Zr  Zr66  1  0.494791  0.313667  0.451479  1
  Zr  Zr67  1  0.905514  0.473442  0.462961  1
  Zr  Zr68  1  0.405514  0.473442  0.462961  1
  Zr  Zr69  1  0.325713  0.813672  0.451469  1
  Zr  Zr70  1  0.485485  0.133189  0.474438  1
  Zr  Zr71  1  0.825713  0.813672  0.451469  1
  Zr  Zr72  1  0.985485  0.133189  0.474438  1
  Zr  Zr73  1  0.894226  0.612512  0.508990  1
  Zr  Zr74  1  0.394226  0.612512  0.508990  1
  Zr  Zr75  1  0.314389  0.952720  0.497492  1
  Zr  Zr76  1  0.734428  0.292928  0.485998  1
  Zr  Zr77  1  0.814389  0.952720  0.497492  1
  Zr  Zr78  1  0.234428  0.292928  0.485998  1
  Zr  Zr79  1  0.645190  0.452724  0.497487  1
  Zr  Zr80  1  0.145190  0.452724  0.497487  1
  Zr  Zr81  1  0.065352  0.792932  0.485989  1
  Zr  Zr82  1  0.225150  0.112516  0.508981  1
  Zr  Zr83  1  0.565352  0.792932  0.485989  1
  Zr  Zr84  1  0.725150  0.112516  0.508981  1
  Zr  Zr85  1  0.633865  0.591772  0.543510  1
  Zr  Zr86  1  0.133865  0.591772  0.543510  1
  Zr  Zr87  1  0.054064  0.932002  0.532018  1
  Zr  Zr88  1  0.474093  0.272255  0.520541  1
  Zr  Zr89  1  0.554064  0.932002  0.532018  1
  Zr  Zr90  1  0.974093  0.272255  0.520541  1
  Zr  Zr91  1  0.384810  0.432006  0.532012  1
  Zr  Zr92  1  0.884810  0.432006  0.532012  1
  Zr  Zr93  1  0.805028  0.772259  0.520531  1
  Zr  Zr94  1  0.964787  0.091777  0.543500  1
  Zr  Zr95  1  0.305028  0.772259  0.520531  1
  Zr  Zr96  1  0.464787  0.091777  0.543500  1
  Zr  Zr97  1  0.373442  0.571090  0.578060  1
  Zr  Zr98  1  0.873442  0.571090  0.578060  1
  Zr  Zr99  1  0.793704  0.911269  0.566626  1
  Zr  Zr100  1  0.213663  0.251488  0.555096  1
  Zr  Zr101  1  0.293704  0.911269  0.566626  1
  Zr  Zr102  1  0.713663  0.251488  0.555096  1
  Zr  Zr103  1  0.124451  0.411274  0.566621  1
  Zr  Zr104  1  0.624451  0.411274  0.566621  1
  Zr  Zr105  1  0.544704  0.751491  0.555087  1
  Zr  Zr106  1  0.704544  0.071095  0.578049  1
  Zr  Zr107  1  0.044704  0.751491  0.555087  1
  Zr  Zr108  1  0.204544  0.071095  0.578049  1
  Zr  Zr109  1  0.112889  0.550534  0.612535  1
  Zr  Zr110  1  0.612889  0.550534  0.612535  1
  Zr  Zr111  1  0.533335  0.890545  0.601035  1
  Zr  Zr112  1  0.953275  0.230750  0.589631  1
  Zr  Zr113  1  0.033335  0.890545  0.601035  1
  Zr  Zr114  1  0.453275  0.230750  0.589631  1
  Zr  Zr115  1  0.864110  0.390549  0.601030  1
  Zr  Zr116  1  0.364110  0.390549  0.601030  1
  Zr  Zr117  1  0.284368  0.730753  0.589622  1
  Zr  Zr118  1  0.444560  0.050538  0.612522  1
  Zr  Zr119  1  0.784368  0.730753  0.589622  1
  Zr  Zr120  1  0.944560  0.050538  0.612522  1
  Zr  Zr121  1  0.851951  0.529521  0.646907  1
  Zr  Zr122  1  0.351951  0.529521  0.646907  1
  Zr  Zr123  1  0.273095  0.869645  0.635673  1
  Zr  Zr124  1  0.693030  0.210177  0.624222  1
  Zr  Zr125  1  0.773095  0.869645  0.635673  1
  Zr  Zr126  1  0.193030  0.210177  0.624222  1
  Zr  Zr127  1  0.603465  0.369650  0.635670  1
  Zr  Zr128  1  0.103465  0.369650  0.635670  1
  Zr  Zr129  1  0.024051  0.710181  0.624214  1
  Zr  Zr130  1  0.184507  0.029526  0.646894  1
  Zr  Zr131  1  0.524051  0.710181  0.624214  1
  Zr  Zr132  1  0.684507  0.029526  0.646894  1
  Zr  Zr133  1  0.590528  0.509235  0.682012  1
  Zr  Zr134  1  0.090528  0.509235  0.682012  1
  Zr  Zr135  1  0.011848  0.847816  0.670449  1
  Zr  Zr136  1  0.432716  0.188573  0.659201  1
  Zr  Zr137  1  0.511848  0.847816  0.670449  1
  Zr  Zr138  1  0.932716  0.188573  0.659201  1
  Zr  Zr139  1  0.342894  0.347817  0.670442  1
  Zr  Zr140  1  0.842894  0.347817  0.670442  1
  Zr  Zr141  1  0.762783  0.688586  0.659194  1
  Zr  Zr142  1  0.925681  0.009226  0.681992  1
  Zr  Zr143  1  0.262783  0.688586  0.659194  1
  Zr  Zr144  1  0.425681  0.009226  0.681992  1
  Zr  Zr145  1  0.328533  0.490614  0.713877  1
  Zr  Zr146  1  0.828533  0.490614  0.713877  1
  Zr  Zr147  1  0.752029  0.828539  0.704026  1
  Zr  Zr148  1  0.173470  0.169216  0.693392  1
  Zr  Zr149  1  0.252029  0.828539  0.704026  1
  Zr  Zr150  1  0.673470  0.169216  0.693392  1
  Zr  Zr151  1  0.083382  0.328499  0.704022  1
  Zr  Zr152  1  0.583382  0.328499  0.704022  1
  Zr  Zr153  1  0.502667  0.669192  0.693381  1
  Zr  Zr154  1  0.669089  0.990666  0.713863  1
  Zr  Zr155  1  1.002667  0.669192  0.693381  1
  Zr  Zr156  1  0.169089  0.990666  0.713863  1
