# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.32924419
_cell_length_b   14.31059755
_cell_length_c   49.39260327
_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   Zr180
_cell_volume   10077.6800491
_cell_formula_units_Z   180
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  0.173773  0.341839  0.305698  1
  Zr  Zr2  1  0.507107  0.008505  0.305698  1
  Zr  Zr3  1  0.473369  0.307911  0.331333  1
  Zr  Zr4  1  0.840440  0.675172  0.305698  1
  Zr  Zr5  1  0.806703  0.974578  0.331333  1
  Zr  Zr6  1  0.775089  0.276294  0.360389  1
  Zr  Zr7  1  0.140036  0.641245  0.331333  1
  Zr  Zr8  1  0.108422  0.942960  0.360389  1
  Zr  Zr9  1  0.441755  0.609627  0.360389  1
  Zr  Zr10  1  0.007107  0.508505  0.305698  1
  Zr  Zr11  1  0.340440  0.175172  0.305698  1
  Zr  Zr12  1  0.306703  0.474578  0.331333  1
  Zr  Zr13  1  0.673773  0.841839  0.305698  1
  Zr  Zr14  1  0.640036  0.141245  0.331333  1
  Zr  Zr15  1  0.608422  0.442960  0.360389  1
  Zr  Zr16  1  0.973369  0.807911  0.331333  1
  Zr  Zr17  1  0.941755  0.109627  0.360389  1
  Zr  Zr18  1  0.275089  0.776294  0.360389  1
  Zr  Zr19  1  0.108422  0.442960  0.360389  1
  Zr  Zr20  1  0.441755  0.109627  0.360389  1
  Zr  Zr21  1  0.507107  0.508505  0.305698  1
  Zr  Zr22  1  0.775089  0.776294  0.360389  1
  Zr  Zr23  1  0.840440  0.175172  0.305698  1
  Zr  Zr24  1  0.806703  0.474578  0.331333  1
  Zr  Zr25  1  0.173773  0.841839  0.305698  1
  Zr  Zr26  1  0.140036  0.141245  0.331333  1
  Zr  Zr27  1  0.473369  0.807911  0.331333  1
  Zr  Zr28  1  0.973369  0.307911  0.331333  1
  Zr  Zr29  1  0.306703  0.974578  0.331333  1
  Zr  Zr30  1  0.275089  0.276294  0.360389  1
  Zr  Zr31  1  0.640036  0.641245  0.331333  1
  Zr  Zr32  1  0.608422  0.942960  0.360389  1
  Zr  Zr33  1  0.673773  0.341839  0.305698  1
  Zr  Zr34  1  0.941755  0.609627  0.360389  1
  Zr  Zr35  1  0.007107  0.008505  0.305698  1
  Zr  Zr36  1  0.340440  0.675172  0.305698  1
  Zr  Zr37  1  0.078044  0.245822  0.387755  1
  Zr  Zr38  1  0.411377  0.912488  0.387755  1
  Zr  Zr39  1  0.380879  0.215274  0.415895  1
  Zr  Zr40  1  0.744710  0.579155  0.387755  1
  Zr  Zr41  1  0.714213  0.881941  0.415895  1
  Zr  Zr42  1  0.683583  0.184574  0.443579  1
  Zr  Zr43  1  0.047546  0.548608  0.415895  1
  Zr  Zr44  1  0.016917  0.851241  0.443579  1
  Zr  Zr45  1  0.350250  0.517907  0.443579  1
  Zr  Zr46  1  0.911377  0.412488  0.387755  1
  Zr  Zr47  1  0.244710  0.079155  0.387755  1
  Zr  Zr48  1  0.214213  0.381941  0.415895  1
  Zr  Zr49  1  0.578044  0.745822  0.387755  1
  Zr  Zr50  1  0.547546  0.048608  0.415895  1
  Zr  Zr51  1  0.516917  0.351241  0.443579  1
  Zr  Zr52  1  0.880879  0.715274  0.415895  1
  Zr  Zr53  1  0.850250  0.017907  0.443579  1
  Zr  Zr54  1  0.183583  0.684574  0.443579  1
  Zr  Zr55  1  0.016917  0.351241  0.443579  1
  Zr  Zr56  1  0.350250  0.017907  0.443579  1
  Zr  Zr57  1  0.411377  0.412488  0.387755  1
  Zr  Zr58  1  0.683583  0.684574  0.443579  1
  Zr  Zr59  1  0.744710  0.079155  0.387755  1
  Zr  Zr60  1  0.714213  0.381941  0.415895  1
  Zr  Zr61  1  0.078044  0.745822  0.387755  1
  Zr  Zr62  1  0.047546  0.048608  0.415895  1
  Zr  Zr63  1  0.380879  0.715274  0.415895  1
  Zr  Zr64  1  0.880879  0.215274  0.415895  1
  Zr  Zr65  1  0.214213  0.881941  0.415895  1
  Zr  Zr66  1  0.183583  0.184574  0.443579  1
  Zr  Zr67  1  0.547546  0.548608  0.415895  1
  Zr  Zr68  1  0.516917  0.851241  0.443579  1
  Zr  Zr69  1  0.578044  0.245822  0.387755  1
  Zr  Zr70  1  0.850250  0.517907  0.443579  1
  Zr  Zr71  1  0.911377  0.912488  0.387755  1
  Zr  Zr72  1  0.244710  0.579155  0.387755  1
  Zr  Zr73  1  0.986372  0.153968  0.471518  1
  Zr  Zr74  1  0.319706  0.820635  0.471518  1
  Zr  Zr75  1  0.289127  0.123324  0.499347  1
  Zr  Zr76  1  0.653039  0.487301  0.471518  1
  Zr  Zr77  1  0.622460  0.789991  0.499347  1
  Zr  Zr78  1  0.591881  0.092680  0.527176  1
  Zr  Zr79  1  0.955793  0.456658  0.499347  1
  Zr  Zr80  1  0.925214  0.759347  0.527176  1
  Zr  Zr81  1  0.258548  0.426014  0.527176  1
  Zr  Zr82  1  0.819706  0.320635  0.471518  1
  Zr  Zr83  1  0.153039  0.987301  0.471518  1
  Zr  Zr84  1  0.122460  0.289991  0.499347  1
  Zr  Zr85  1  0.486372  0.653968  0.471518  1
  Zr  Zr86  1  0.455793  0.956658  0.499347  1
  Zr  Zr87  1  0.425214  0.259347  0.527176  1
  Zr  Zr88  1  0.789127  0.623324  0.499347  1
  Zr  Zr89  1  0.758548  0.926014  0.527176  1
  Zr  Zr90  1  0.091881  0.592680  0.527176  1
  Zr  Zr91  1  0.925214  0.259347  0.527176  1
  Zr  Zr92  1  0.258548  0.926014  0.527176  1
  Zr  Zr93  1  0.319706  0.320635  0.471518  1
  Zr  Zr94  1  0.591881  0.592680  0.527176  1
  Zr  Zr95  1  0.653039  0.987301  0.471518  1
  Zr  Zr96  1  0.622460  0.289991  0.499347  1
  Zr  Zr97  1  0.986372  0.653968  0.471518  1
  Zr  Zr98  1  0.955793  0.956658  0.499347  1
  Zr  Zr99  1  0.289127  0.623324  0.499347  1
  Zr  Zr100  1  0.789127  0.123324  0.499347  1
  Zr  Zr101  1  0.122460  0.789991  0.499347  1
  Zr  Zr102  1  0.091881  0.092680  0.527176  1
  Zr  Zr103  1  0.455793  0.456658  0.499347  1
  Zr  Zr104  1  0.425214  0.759347  0.527176  1
  Zr  Zr105  1  0.486372  0.153968  0.471518  1
  Zr  Zr106  1  0.758548  0.426014  0.527176  1
  Zr  Zr107  1  0.819706  0.820635  0.471518  1
  Zr  Zr108  1  0.153039  0.487301  0.471518  1
  Zr  Zr109  1  0.894670  0.062074  0.555116  1
  Zr  Zr110  1  0.228003  0.728741  0.555116  1
  Zr  Zr111  1  0.197374  0.031374  0.582800  1
  Zr  Zr112  1  0.561337  0.395408  0.555116  1
  Zr  Zr113  1  0.530707  0.698041  0.582800  1
  Zr  Zr114  1  0.500209  1.000827  0.610939  1
  Zr  Zr115  1  0.864040  0.364708  0.582800  1
  Zr  Zr116  1  0.833543  0.667494  0.610939  1
  Zr  Zr117  1  0.166876  0.334160  0.610939  1
  Zr  Zr118  1  0.728003  0.228741  0.555116  1
  Zr  Zr119  1  0.061337  0.895408  0.555116  1
  Zr  Zr120  1  0.030707  0.198041  0.582800  1
  Zr  Zr121  1  0.394670  0.562074  0.555116  1
  Zr  Zr122  1  0.364040  0.864708  0.582800  1
  Zr  Zr123  1  0.333543  0.167494  0.610939  1
  Zr  Zr124  1  0.697374  0.531374  0.582800  1
  Zr  Zr125  1  0.666876  0.834160  0.610939  1
  Zr  Zr126  1  1.000209  0.500827  0.610939  1
  Zr  Zr127  1  0.833543  0.167494  0.610939  1
  Zr  Zr128  1  0.166876  0.834160  0.610939  1
  Zr  Zr129  1  0.228003  0.228741  0.555116  1
  Zr  Zr130  1  0.500209  0.500827  0.610939  1
  Zr  Zr131  1  0.561337  0.895408  0.555116  1
  Zr  Zr132  1  0.530707  0.198041  0.582800  1
  Zr  Zr133  1  0.894670  0.562074  0.555116  1
  Zr  Zr134  1  0.864040  0.864708  0.582800  1
  Zr  Zr135  1  0.197374  0.531374  0.582800  1
  Zr  Zr136  1  0.697374  0.031374  0.582800  1
  Zr  Zr137  1  0.030707  0.698041  0.582800  1
  Zr  Zr138  1  1.000209  1.000827  0.610939  1
  Zr  Zr139  1  0.364040  0.364708  0.582800  1
  Zr  Zr140  1  0.333543  0.667494  0.610939  1
  Zr  Zr141  1  0.394670  0.062074  0.555116  1
  Zr  Zr142  1  0.666876  0.334160  0.610939  1
  Zr  Zr143  1  0.728003  0.728741  0.555116  1
  Zr  Zr144  1  0.061337  0.395408  0.555116  1
  Zr  Zr145  1  0.803164  0.970355  0.638306  1
  Zr  Zr146  1  0.136498  0.637021  0.638306  1
  Zr  Zr147  1  0.104884  0.938737  0.667362  1
  Zr  Zr148  1  0.469831  0.303688  0.638306  1
  Zr  Zr149  1  0.438217  0.605404  0.667362  1
  Zr  Zr150  1  0.404480  0.904810  0.692996  1
  Zr  Zr151  1  0.771551  0.272070  0.667362  1
  Zr  Zr152  1  0.737813  0.571476  0.692996  1
  Zr  Zr153  1  0.071146  0.238143  0.692996  1
  Zr  Zr154  1  0.636498  0.137021  0.638306  1
  Zr  Zr155  1  0.969831  0.803688  0.638306  1
  Zr  Zr156  1  0.938217  0.105404  0.667362  1
  Zr  Zr157  1  0.303164  0.470355  0.638306  1
  Zr  Zr158  1  0.271551  0.772070  0.667362  1
  Zr  Zr159  1  0.237813  0.071476  0.692996  1
  Zr  Zr160  1  0.604884  0.438737  0.667362  1
  Zr  Zr161  1  0.571146  0.738143  0.692996  1
  Zr  Zr162  1  0.904480  0.404810  0.692996  1
  Zr  Zr163  1  0.737813  0.071476  0.692996  1
  Zr  Zr164  1  0.071146  0.738143  0.692996  1
  Zr  Zr165  1  0.136498  0.137021  0.638306  1
  Zr  Zr166  1  0.404480  0.404810  0.692996  1
  Zr  Zr167  1  0.469831  0.803688  0.638306  1
  Zr  Zr168  1  0.438217  0.105404  0.667362  1
  Zr  Zr169  1  0.803164  0.470355  0.638306  1
  Zr  Zr170  1  0.771551  0.772070  0.667362  1
  Zr  Zr171  1  0.104884  0.438737  0.667362  1
  Zr  Zr172  1  0.604884  0.938737  0.667362  1
  Zr  Zr173  1  0.938217  0.605404  0.667362  1
  Zr  Zr174  1  0.904480  0.904810  0.692996  1
  Zr  Zr175  1  0.271551  0.272070  0.667362  1
  Zr  Zr176  1  0.237813  0.571476  0.692996  1
  Zr  Zr177  1  0.303164  0.970355  0.638306  1
  Zr  Zr178  1  0.571146  0.238143  0.692996  1
  Zr  Zr179  1  0.636498  0.637021  0.638306  1
  Zr  Zr180  1  0.969831  0.303688  0.638306  1
