# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.15075347
_cell_length_b   12.87037620
_cell_length_c   45.98662151
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.09346927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr108
_cell_volume   5526.44297191
_cell_formula_units_Z   108
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  0.739423  0.262691  0.311551  1
  Zr  Zr2  1  0.246959  0.278135  0.315572  1
  Zr  Zr3  1  0.178066  0.648739  0.294153  1
  Zr  Zr4  1  0.611421  0.005720  0.283900  1
  Zr  Zr5  1  0.687391  0.649616  0.293663  1
  Zr  Zr6  1  0.803967  0.908002  0.326135  1
  Zr  Zr7  1  0.417002  0.140525  0.295240  1
  Zr  Zr8  1  0.940051  0.140055  0.295054  1
  Zr  Zr9  1  0.858797  0.501409  0.282123  1
  Zr  Zr10  1  0.995466  0.775648  0.312627  1
  Zr  Zr11  1  0.362825  0.508638  0.282309  1
  Zr  Zr12  1  0.489572  0.762380  0.312693  1
  Zr  Zr13  1  0.443193  0.185350  0.360916  1
  Zr  Zr14  1  0.955848  0.184034  0.360677  1
  Zr  Zr15  1  0.878925  0.542192  0.346911  1
  Zr  Zr16  1  0.319274  0.907107  0.325482  1
  Zr  Zr17  1  0.375042  0.536594  0.347452  1
  Zr  Zr18  1  0.513410  0.811687  0.379714  1
  Zr  Zr19  1  0.126747  0.036890  0.340750  1
  Zr  Zr20  1  0.628912  0.044388  0.349129  1
  Zr  Zr21  1  0.567977  0.411966  0.323922  1
  Zr  Zr22  1  0.698599  0.682493  0.360966  1
  Zr  Zr23  1  0.058919  0.411081  0.324025  1
  Zr  Zr24  1  0.198490  0.683822  0.361505  1
  Zr  Zr25  1  0.148374  0.082816  0.409896  1
  Zr  Zr26  1  0.649708  0.088996  0.414387  1
  Zr  Zr27  1  0.586040  0.453204  0.393407  1
  Zr  Zr28  1  0.015188  0.819015  0.379379  1
  Zr  Zr29  1  0.080333  0.453256  0.393505  1
  Zr  Zr30  1  0.218852  0.726380  0.428556  1
  Zr  Zr31  1  0.830150  0.954830  0.394584  1
  Zr  Zr32  1  0.336615  0.953405  0.393742  1
  Zr  Zr33  1  0.264717  0.316706  0.382772  1
  Zr  Zr34  1  0.398309  0.584890  0.413017  1
  Zr  Zr35  1  0.762589  0.310687  0.378812  1
  Zr  Zr36  1  0.901025  0.588661  0.412529  1
  Zr  Zr37  1  0.852158  0.997770  0.462376  1
  Zr  Zr38  1  0.355280  0.995563  0.461176  1
  Zr  Zr39  1  0.285999  0.361627  0.447780  1
  Zr  Zr40  1  0.718939  0.725201  0.427855  1
  Zr  Zr41  1  0.785137  0.358474  0.444974  1
  Zr  Zr42  1  0.922333  0.633101  0.478629  1
  Zr  Zr43  1  0.535912  0.857979  0.445657  1
  Zr  Zr44  1  0.035212  0.861520  0.445660  1
  Zr  Zr45  1  0.972073  0.224945  0.428016  1
  Zr  Zr46  1  0.101878  0.496765  0.461730  1
  Zr  Zr47  1  0.465103  0.226037  0.428293  1
  Zr  Zr48  1  0.605695  0.497145  0.461533  1
  Zr  Zr49  1  0.558662  0.904321  0.511588  1
  Zr  Zr50  1  0.055698  0.906243  0.511830  1
  Zr  Zr51  1  0.991195  0.267794  0.495511  1
  Zr  Zr52  1  0.419979  0.631237  0.478952  1
  Zr  Zr53  1  0.487080  0.269557  0.495786  1
  Zr  Zr54  1  0.625655  0.540457  0.529441  1
  Zr  Zr55  1  0.238986  0.768933  0.496052  1
  Zr  Zr56  1  0.738728  0.767240  0.495031  1
  Zr  Zr57  1  0.671166  0.134539  0.479889  1
  Zr  Zr58  1  0.807243  0.404494  0.511398  1
  Zr  Zr59  1  0.171303  0.130001  0.477313  1
  Zr  Zr60  1  0.307365  0.406728  0.513207  1
  Zr  Zr61  1  0.259230  0.811661  0.563695  1
  Zr  Zr62  1  0.758683  0.809289  0.562147  1
  Zr  Zr63  1  0.691912  0.179513  0.545744  1
  Zr  Zr64  1  0.122919  0.539761  0.529800  1
  Zr  Zr65  1  0.194041  0.176484  0.544150  1
  Zr  Zr66  1  0.328917  0.452300  0.578969  1
  Zr  Zr67  1  0.944203  0.678267  0.544652  1
  Zr  Zr68  1  0.441663  0.677458  0.544853  1
  Zr  Zr69  1  0.374694  0.038056  0.528233  1
  Zr  Zr70  1  0.508455  0.312944  0.563263  1
  Zr  Zr71  1  0.873590  0.041508  0.530238  1
  Zr  Zr72  1  0.010341  0.310025  0.562998  1
  Zr  Zr73  1  0.966736  0.723299  0.610618  1
  Zr  Zr74  1  0.462107  0.723023  0.610773  1
  Zr  Zr75  1  0.393931  0.079457  0.594827  1
  Zr  Zr76  1  0.829225  0.450607  0.577850  1
  Zr  Zr77  1  0.894664  0.085174  0.598544  1
  Zr  Zr78  1  0.028473  0.349564  0.630223  1
  Zr  Zr79  1  0.646026  0.584391  0.597518  1
  Zr  Zr80  1  0.143260  0.581943  0.598106  1
  Zr  Zr81  1  0.075662  0.951180  0.577915  1
  Zr  Zr82  1  0.217972  0.222784  0.610826  1
  Zr  Zr83  1  0.581752  0.949839  0.577559  1
  Zr  Zr84  1  0.711470  0.224760  0.611949  1
  Zr  Zr85  1  0.666340  0.628309  0.666739  1
  Zr  Zr86  1  0.163844  0.625469  0.667311  1
  Zr  Zr87  1  0.094099  0.996672  0.643757  1
  Zr  Zr88  1  0.529766  0.357045  0.630462  1
  Zr  Zr89  1  0.606221  0.995171  0.643372  1
  Zr  Zr90  1  0.727503  0.268329  0.679882  1
  Zr  Zr91  1  0.349331  0.496699  0.644911  1
  Zr  Zr92  1  0.850893  0.495496  0.644161  1
  Zr  Zr93  1  0.777298  0.848670  0.629095  1
  Zr  Zr94  1  0.915247  0.129213  0.668127  1
  Zr  Zr95  1  0.279123  0.854102  0.631317  1
  Zr  Zr96  1  0.413922  0.121898  0.660410  1
  Zr  Zr97  1  0.363913  0.536391  0.709534  1
  Zr  Zr98  1  0.873560  0.535506  0.709066  1
  Zr  Zr99  1  0.794432  0.886411  0.696222  1
  Zr  Zr100  1  0.242415  0.266286  0.679009  1
  Zr  Zr101  1  0.300395  0.899333  0.698593  1
  Zr  Zr102  1  0.430883  0.161014  0.724488  1
  Zr  Zr103  1  0.044914  0.385764  0.697262  1
  Zr  Zr104  1  0.550768  0.401575  0.697899  1
  Zr  Zr105  1  0.482766  0.770449  0.677976  1
  Zr  Zr106  1  0.624349  0.030453  0.709751  1
  Zr  Zr107  1  0.990503  0.770710  0.677842  1
  Zr  Zr108  1  0.107321  0.030765  0.710074  1
