# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.89632712
_cell_length_b   16.66347509
_cell_length_c   47.21543743
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.17295356
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr252
_cell_volume   13258.3363574
_cell_formula_units_Z   252
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  0.267177  0.902988  0.304534  1
  Zr  Zr2  1  0.275551  0.544672  0.322870  1
  Zr  Zr3  1  0.429369  0.592752  0.286754  1
  Zr  Zr4  1  0.600510  0.569655  0.304534  1
  Zr  Zr5  1  0.262703  0.259418  0.286754  1
  Zr  Zr6  1  0.433843  0.236321  0.304534  1
  Zr  Zr7  1  0.442218  0.878006  0.322870  1
  Zr  Zr8  1  0.596036  0.926085  0.286754  1
  Zr  Zr9  1  0.767177  0.902988  0.304534  1
  Zr  Zr10  1  0.775551  0.544672  0.322870  1
  Zr  Zr11  1  0.929369  0.592752  0.286754  1
  Zr  Zr12  1  0.100510  0.569655  0.304534  1
  Zr  Zr13  1  0.608885  0.211339  0.322870  1
  Zr  Zr14  1  0.762703  0.259418  0.286754  1
  Zr  Zr15  1  0.933843  0.236321  0.304534  1
  Zr  Zr16  1  0.942218  0.878006  0.322870  1
  Zr  Zr17  1  0.096036  0.926085  0.286754  1
  Zr  Zr18  1  0.108885  0.211339  0.322870  1
  Zr  Zr19  1  0.221477  0.721267  0.316217  1
  Zr  Zr20  1  0.229432  0.365013  0.336948  1
  Zr  Zr21  1  0.379459  0.411209  0.297570  1
  Zr  Zr22  1  0.554810  0.387933  0.316217  1
  Zr  Zr23  1  0.212792  0.077876  0.297570  1
  Zr  Zr24  1  0.388143  0.054600  0.316217  1
  Zr  Zr25  1  0.396098  0.698346  0.336948  1
  Zr  Zr26  1  0.546125  0.744542  0.297570  1
  Zr  Zr27  1  0.721477  0.721267  0.316217  1
  Zr  Zr28  1  0.729432  0.365013  0.336948  1
  Zr  Zr29  1  0.879459  0.411209  0.297570  1
  Zr  Zr30  1  0.054810  0.387933  0.316217  1
  Zr  Zr31  1  0.562765  0.031679  0.336948  1
  Zr  Zr32  1  0.712792  0.077876  0.297570  1
  Zr  Zr33  1  0.888143  0.054600  0.316217  1
  Zr  Zr34  1  0.896098  0.698346  0.336948  1
  Zr  Zr35  1  0.046125  0.744542  0.297570  1
  Zr  Zr36  1  0.062765  0.031679  0.336948  1
  Zr  Zr37  1  0.297119  0.831354  0.365516  1
  Zr  Zr38  1  0.307135  0.473837  0.386215  1
  Zr  Zr39  1  0.453341  0.521629  0.345205  1
  Zr  Zr40  1  0.630452  0.498020  0.365516  1
  Zr  Zr41  1  0.286674  0.188295  0.345205  1
  Zr  Zr42  1  0.463785  0.164687  0.365516  1
  Zr  Zr43  1  0.473802  0.807170  0.386215  1
  Zr  Zr44  1  0.620008  0.854962  0.345205  1
  Zr  Zr45  1  0.797119  0.831354  0.365516  1
  Zr  Zr46  1  0.807135  0.473837  0.386215  1
  Zr  Zr47  1  0.953341  0.521629  0.345205  1
  Zr  Zr48  1  0.130452  0.498020  0.365516  1
  Zr  Zr49  1  0.640469  0.140504  0.386215  1
  Zr  Zr50  1  0.786674  0.188295  0.345205  1
  Zr  Zr51  1  0.963785  0.164687  0.365516  1
  Zr  Zr52  1  0.973802  0.807170  0.386215  1
  Zr  Zr53  1  0.120008  0.854962  0.345205  1
  Zr  Zr54  1  0.140469  0.140504  0.386215  1
  Zr  Zr55  1  0.250256  0.648611  0.378335  1
  Zr  Zr56  1  0.259961  0.291564  0.400077  1
  Zr  Zr57  1  0.407193  0.339785  0.358068  1
  Zr  Zr58  1  0.583589  0.315278  0.378335  1
  Zr  Zr59  1  0.240526  0.006452  0.358068  1
  Zr  Zr60  1  0.416922  0.981944  0.378335  1
  Zr  Zr61  1  0.426628  0.624898  0.400077  1
  Zr  Zr62  1  0.573859  0.673118  0.358068  1
  Zr  Zr63  1  0.750256  0.648611  0.378335  1
  Zr  Zr64  1  0.759961  0.291564  0.400077  1
  Zr  Zr65  1  0.907193  0.339785  0.358068  1
  Zr  Zr66  1  0.083589  0.315278  0.378335  1
  Zr  Zr67  1  0.593295  0.958231  0.400077  1
  Zr  Zr68  1  0.740526  0.006452  0.358068  1
  Zr  Zr69  1  0.916922  0.981944  0.378335  1
  Zr  Zr70  1  0.926628  0.624898  0.400077  1
  Zr  Zr71  1  0.073859  0.673118  0.358068  1
  Zr  Zr72  1  0.093295  0.958231  0.400077  1
  Zr  Zr73  1  0.327790  0.758837  0.428177  1
  Zr  Zr74  1  0.338032  0.401796  0.449170  1
  Zr  Zr75  1  0.484570  0.449470  0.407470  1
  Zr  Zr76  1  0.661123  0.425504  0.428177  1
  Zr  Zr77  1  0.317903  0.116136  0.407470  1
  Zr  Zr78  1  0.494457  0.092170  0.428177  1
  Zr  Zr79  1  0.504698  0.735129  0.449170  1
  Zr  Zr80  1  0.651237  0.782803  0.407470  1
  Zr  Zr81  1  0.827790  0.758837  0.428177  1
  Zr  Zr82  1  0.838032  0.401796  0.449170  1
  Zr  Zr83  1  0.984570  0.449470  0.407470  1
  Zr  Zr84  1  0.161123  0.425504  0.428177  1
  Zr  Zr85  1  0.671365  0.068463  0.449170  1
  Zr  Zr86  1  0.817903  0.116136  0.407470  1
  Zr  Zr87  1  0.994457  0.092170  0.428177  1
  Zr  Zr88  1  1.004698  0.735129  0.449170  1
  Zr  Zr89  1  0.151237  0.782803  0.407470  1
  Zr  Zr90  1  0.171365  0.068463  0.449170  1
  Zr  Zr91  1  0.280259  0.576718  0.441758  1
  Zr  Zr92  1  0.290572  0.219397  0.462866  1
  Zr  Zr93  1  0.437031  0.267522  0.420925  1
  Zr  Zr94  1  0.613592  0.243385  0.441758  1
  Zr  Zr95  1  0.270364  0.934189  0.420925  1
  Zr  Zr96  1  0.446926  0.910051  0.441758  1
  Zr  Zr97  1  0.457239  0.552730  0.462866  1
  Zr  Zr98  1  0.603697  0.600856  0.420925  1
  Zr  Zr99  1  0.780259  0.576718  0.441758  1
  Zr  Zr100  1  0.790572  0.219397  0.462866  1
  Zr  Zr101  1  0.937031  0.267522  0.420925  1
  Zr  Zr102  1  0.113592  0.243385  0.441758  1
  Zr  Zr103  1  0.623905  0.886064  0.462866  1
  Zr  Zr104  1  0.770364  0.934189  0.420925  1
  Zr  Zr105  1  0.946926  0.910051  0.441758  1
  Zr  Zr106  1  0.957239  0.552730  0.462866  1
  Zr  Zr107  1  0.103697  0.600856  0.420925  1
  Zr  Zr108  1  0.123905  0.886064  0.462866  1
  Zr  Zr109  1  0.358450  0.686910  0.491085  1
  Zr  Zr110  1  0.368591  0.329658  0.512063  1
  Zr  Zr111  1  0.514946  0.377597  0.470167  1
  Zr  Zr112  1  0.691783  0.353576  0.491085  1
  Zr  Zr113  1  0.348280  0.044263  0.470167  1
  Zr  Zr114  1  0.525117  0.020243  0.491085  1
  Zr  Zr115  1  0.535258  0.662991  0.512063  1
  Zr  Zr116  1  0.681613  0.710930  0.470167  1
  Zr  Zr117  1  0.858450  0.686910  0.491085  1
  Zr  Zr118  1  0.868591  0.329658  0.512063  1
  Zr  Zr119  1  0.014946  0.377597  0.470167  1
  Zr  Zr120  1  0.191783  0.353576  0.491085  1
  Zr  Zr121  1  0.701925  0.996324  0.512063  1
  Zr  Zr122  1  0.848280  0.044263  0.470167  1
  Zr  Zr123  1  0.025117  0.020243  0.491085  1
  Zr  Zr124  1  0.035258  0.662991  0.512063  1
  Zr  Zr125  1  0.181613  0.710930  0.470167  1
  Zr  Zr126  1  0.201925  0.996324  0.512063  1
  Zr  Zr127  1  0.310919  0.504677  0.504760  1
  Zr  Zr128  1  0.321089  0.147323  0.525679  1
  Zr  Zr129  1  0.467444  0.195262  0.483783  1
  Zr  Zr130  1  0.644252  0.171343  0.504760  1
  Zr  Zr131  1  0.300778  0.861929  0.483783  1
  Zr  Zr132  1  0.477585  0.838010  0.504760  1
  Zr  Zr133  1  0.487756  0.480657  0.525679  1
  Zr  Zr134  1  0.634111  0.528595  0.483783  1
  Zr  Zr135  1  0.810919  0.504677  0.504760  1
  Zr  Zr136  1  0.821089  0.147323  0.525679  1
  Zr  Zr137  1  0.967444  0.195262  0.483783  1
  Zr  Zr138  1  0.144252  0.171343  0.504760  1
  Zr  Zr139  1  0.654423  0.813990  0.525679  1
  Zr  Zr140  1  0.800778  0.861929  0.483783  1
  Zr  Zr141  1  0.977585  0.838010  0.504760  1
  Zr  Zr142  1  0.987756  0.480657  0.525679  1
  Zr  Zr143  1  0.134111  0.528595  0.483783  1
  Zr  Zr144  1  0.154423  0.813990  0.525679  1
  Zr  Zr145  1  0.389110  0.614868  0.554088  1
  Zr  Zr146  1  0.399005  0.257398  0.574920  1
  Zr  Zr147  1  0.545464  0.305523  0.532979  1
  Zr  Zr148  1  0.722443  0.281535  0.554088  1
  Zr  Zr149  1  0.378797  0.972189  0.532979  1
  Zr  Zr150  1  0.555776  0.948202  0.554088  1
  Zr  Zr151  1  0.565672  0.590731  0.574920  1
  Zr  Zr152  1  0.712130  0.638856  0.532979  1
  Zr  Zr153  1  0.889110  0.614868  0.554088  1
  Zr  Zr154  1  0.899005  0.257398  0.574920  1
  Zr  Zr155  1  0.045464  0.305523  0.532979  1
  Zr  Zr156  1  0.222443  0.281535  0.554088  1
  Zr  Zr157  1  0.732338  0.924064  0.574920  1
  Zr  Zr158  1  0.878797  0.972189  0.532979  1
  Zr  Zr159  1  0.055776  0.948202  0.554088  1
  Zr  Zr160  1  0.065672  0.590731  0.574920  1
  Zr  Zr161  1  0.212130  0.638856  0.532979  1
  Zr  Zr162  1  0.232338  0.924064  0.574920  1
  Zr  Zr163  1  0.341579  0.432749  0.567669  1
  Zr  Zr164  1  0.351466  0.075450  0.588375  1
  Zr  Zr165  1  0.498004  0.123124  0.546676  1
  Zr  Zr166  1  0.674912  0.099416  0.567669  1
  Zr  Zr167  1  0.331337  0.789790  0.546676  1
  Zr  Zr168  1  0.508246  0.766083  0.567669  1
  Zr  Zr169  1  0.518132  0.408783  0.588375  1
  Zr  Zr170  1  0.664671  0.456457  0.546676  1
  Zr  Zr171  1  0.841579  0.432749  0.567669  1
  Zr  Zr172  1  0.851466  0.075450  0.588375  1
  Zr  Zr173  1  0.998004  0.123124  0.546676  1
  Zr  Zr174  1  0.174912  0.099416  0.567669  1
  Zr  Zr175  1  0.684799  0.742117  0.588375  1
  Zr  Zr176  1  0.831337  0.789790  0.546676  1
  Zr  Zr177  1  0.008246  0.766083  0.567669  1
  Zr  Zr178  1  0.018132  0.408783  0.588375  1
  Zr  Zr179  1  0.164671  0.456457  0.546676  1
  Zr  Zr180  1  0.184799  0.742117  0.588375  1
  Zr  Zr181  1  0.419113  0.542975  0.617510  1
  Zr  Zr182  1  0.428843  0.185135  0.637777  1
  Zr  Zr183  1  0.576074  0.233355  0.595769  1
  Zr  Zr184  1  0.752447  0.209642  0.617510  1
  Zr  Zr185  1  0.409408  0.900022  0.595769  1
  Zr  Zr186  1  0.585780  0.876309  0.617510  1
  Zr  Zr187  1  0.595510  0.518468  0.637777  1
  Zr  Zr188  1  0.742741  0.566689  0.595769  1
  Zr  Zr189  1  0.919113  0.542975  0.617510  1
  Zr  Zr190  1  0.928843  0.185135  0.637777  1
  Zr  Zr191  1  0.076074  0.233355  0.595769  1
  Zr  Zr192  1  0.252447  0.209642  0.617510  1
  Zr  Zr193  1  0.762176  0.851801  0.637777  1
  Zr  Zr194  1  0.909408  0.900022  0.595769  1
  Zr  Zr195  1  0.085780  0.876309  0.617510  1
  Zr  Zr196  1  0.095510  0.518468  0.637777  1
  Zr  Zr197  1  0.242741  0.566689  0.595769  1
  Zr  Zr198  1  0.262176  0.851801  0.637777  1
  Zr  Zr199  1  0.372250  0.360233  0.630329  1
  Zr  Zr200  1  0.382695  1.003291  0.650640  1
  Zr  Zr201  1  0.528900  0.051083  0.609630  1
  Zr  Zr202  1  0.705584  0.026899  0.630329  1
  Zr  Zr203  1  0.362234  0.717750  0.609630  1
  Zr  Zr204  1  0.538917  0.693566  0.630329  1
  Zr  Zr205  1  0.549361  0.336624  0.650640  1
  Zr  Zr206  1  0.695567  0.384416  0.609630  1
  Zr  Zr207  1  0.872250  0.360233  0.630329  1
  Zr  Zr208  1  0.882695  1.003291  0.650640  1
  Zr  Zr209  1  0.028900  0.051083  0.609630  1
  Zr  Zr210  1  0.205584  0.026899  0.630329  1
  Zr  Zr211  1  0.716028  0.669958  0.650640  1
  Zr  Zr212  1  0.862234  0.717750  0.609630  1
  Zr  Zr213  1  0.038917  0.693566  0.630329  1
  Zr  Zr214  1  0.049361  0.336624  0.650640  1
  Zr  Zr215  1  0.195567  0.384416  0.609630  1
  Zr  Zr216  1  0.216028  0.669958  0.650640  1
  Zr  Zr217  1  0.447892  0.470320  0.679629  1
  Zr  Zr218  1  0.456577  0.113711  0.698275  1
  Zr  Zr219  1  0.606604  0.159907  0.658897  1
  Zr  Zr220  1  0.781226  0.136987  0.679629  1
  Zr  Zr221  1  0.439937  0.826574  0.658897  1
  Zr  Zr222  1  0.614559  0.803653  0.679629  1
  Zr  Zr223  1  0.623244  0.447044  0.698275  1
  Zr  Zr224  1  0.773271  0.493240  0.658897  1
  Zr  Zr225  1  0.947892  0.470320  0.679629  1
  Zr  Zr226  1  0.956577  0.113711  0.698275  1
  Zr  Zr227  1  0.106604  0.159907  0.658897  1
  Zr  Zr228  1  0.281226  0.136987  0.679629  1
  Zr  Zr229  1  0.789910  0.780377  0.698275  1
  Zr  Zr230  1  0.939937  0.826574  0.658897  1
  Zr  Zr231  1  0.114559  0.803653  0.679629  1
  Zr  Zr232  1  0.123244  0.447044  0.698275  1
  Zr  Zr233  1  0.273271  0.493240  0.658897  1
  Zr  Zr234  1  0.289910  0.780377  0.698275  1
  Zr  Zr235  1  0.402192  0.288599  0.691311  1
  Zr  Zr236  1  0.406666  0.932168  0.709091  1
  Zr  Zr237  1  0.560484  0.980247  0.672976  1
  Zr  Zr238  1  0.735526  0.955265  0.691311  1
  Zr  Zr239  1  0.393817  0.646914  0.672976  1
  Zr  Zr240  1  0.568859  0.621932  0.691311  1
  Zr  Zr241  1  0.573333  0.265501  0.709091  1
  Zr  Zr242  1  0.727151  0.313581  0.672976  1
  Zr  Zr243  1  0.902192  0.288599  0.691311  1
  Zr  Zr244  1  0.906666  0.932168  0.709091  1
  Zr  Zr245  1  0.060484  0.980247  0.672976  1
  Zr  Zr246  1  0.235526  0.955265  0.691311  1
  Zr  Zr247  1  0.739999  0.598835  0.709091  1
  Zr  Zr248  1  0.893817  0.646914  0.672976  1
  Zr  Zr249  1  0.068859  0.621932  0.691311  1
  Zr  Zr250  1  0.073333  0.265501  0.709091  1
  Zr  Zr251  1  0.227151  0.313581  0.672976  1
  Zr  Zr252  1  0.239999  0.598835  0.709091  1
