# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.52910839
_cell_length_b   15.94934990
_cell_length_c   46.06337176
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   81.96457265
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr162
_cell_volume   8387.05291496
_cell_formula_units_Z   162
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  0.379284  0.780324  0.312145  1
  Zr  Zr2  1  0.712617  0.446991  0.312145  1
  Zr  Zr3  1  0.828883  0.793079  0.281447  1
  Zr  Zr4  1  0.045951  0.113657  0.312145  1
  Zr  Zr5  1  0.162216  0.459746  0.281447  1
  Zr  Zr6  1  0.104392  0.791999  0.296685  1
  Zr  Zr7  1  0.495549  0.126413  0.281447  1
  Zr  Zr8  1  0.437725  0.458666  0.296685  1
  Zr  Zr9  1  0.771059  0.125333  0.296685  1
  Zr  Zr10  1  0.246585  0.613960  0.315862  1
  Zr  Zr11  1  0.579919  0.280627  0.315862  1
  Zr  Zr12  1  0.703286  0.628816  0.285483  1
  Zr  Zr13  1  0.913252  0.947294  0.315862  1
  Zr  Zr14  1  0.036619  0.295483  0.285483  1
  Zr  Zr15  1  0.975381  0.620366  0.299206  1
  Zr  Zr16  1  0.369952  0.962150  0.285483  1
  Zr  Zr17  1  0.308715  0.287033  0.299206  1
  Zr  Zr18  1  0.642048  0.953700  0.299206  1
  Zr  Zr19  1  0.186775  0.759774  0.362586  1
  Zr  Zr20  1  0.520109  0.426441  0.362586  1
  Zr  Zr21  1  0.643534  0.777397  0.329830  1
  Zr  Zr22  1  0.853442  0.093107  0.362586  1
  Zr  Zr23  1  0.976868  0.444064  0.329830  1
  Zr  Zr24  1  0.915420  0.767458  0.345736  1
  Zr  Zr25  1  0.310201  0.110730  0.329830  1
  Zr  Zr26  1  0.248754  0.434124  0.345736  1
  Zr  Zr27  1  0.582087  0.100791  0.345736  1
  Zr  Zr28  1  0.061611  0.592352  0.366160  1
  Zr  Zr29  1  0.394945  0.259018  0.366160  1
  Zr  Zr30  1  0.518700  0.605578  0.333798  1
  Zr  Zr31  1  0.728278  0.925685  0.366160  1
  Zr  Zr32  1  0.852034  0.272244  0.333798  1
  Zr  Zr33  1  0.788243  0.601748  0.350127  1
  Zr  Zr34  1  0.185367  0.938911  0.333798  1
  Zr  Zr35  1  0.121576  0.268414  0.350127  1
  Zr  Zr36  1  0.454909  0.935081  0.350127  1
  Zr  Zr37  1  0.997204  0.738780  0.413007  1
  Zr  Zr38  1  0.330538  0.405447  0.413007  1
  Zr  Zr39  1  0.455993  0.753587  0.379715  1
  Zr  Zr40  1  0.663871  0.072114  0.413007  1
  Zr  Zr41  1  0.789326  0.420254  0.379715  1
  Zr  Zr42  1  0.726526  0.746571  0.396829  1
  Zr  Zr43  1  0.122659  0.086921  0.379715  1
  Zr  Zr44  1  0.059860  0.413238  0.396829  1
  Zr  Zr45  1  0.393193  0.079904  0.396829  1
  Zr  Zr46  1  0.873951  0.570949  0.416442  1
  Zr  Zr47  1  0.207284  0.237615  0.416442  1
  Zr  Zr48  1  0.332607  0.584589  0.382925  1
  Zr  Zr49  1  0.540618  0.904282  0.416442  1
  Zr  Zr50  1  0.665940  0.251256  0.382925  1
  Zr  Zr51  1  0.602911  0.577965  0.400191  1
  Zr  Zr52  1  0.999274  0.917923  0.382925  1
  Zr  Zr53  1  0.936245  0.244632  0.400191  1
  Zr  Zr54  1  0.269578  0.911298  0.400191  1
  Zr  Zr55  1  0.808774  0.717307  0.463348  1
  Zr  Zr56  1  0.142108  0.383974  0.463348  1
  Zr  Zr57  1  0.267613  0.731444  0.429778  1
  Zr  Zr58  1  0.475441  0.050641  0.463348  1
  Zr  Zr59  1  0.600947  0.398110  0.429778  1
  Zr  Zr60  1  0.537775  0.724679  0.446698  1
  Zr  Zr61  1  0.934280  0.064777  0.429778  1
  Zr  Zr62  1  0.871109  0.391345  0.446698  1
  Zr  Zr63  1  0.204442  0.058012  0.446698  1
  Zr  Zr64  1  0.685644  0.549287  0.466591  1
  Zr  Zr65  1  0.018977  0.215954  0.466591  1
  Zr  Zr66  1  0.144731  0.563738  0.433112  1
  Zr  Zr67  1  0.352311  0.882621  0.466591  1
  Zr  Zr68  1  0.478064  0.230404  0.433112  1
  Zr  Zr69  1  0.414974  0.556271  0.449875  1
  Zr  Zr70  1  0.811397  0.897071  0.433112  1
  Zr  Zr71  1  0.748307  0.222938  0.449875  1
  Zr  Zr72  1  0.081641  0.889604  0.449875  1
  Zr  Zr73  1  0.620266  0.695724  0.513442  1
  Zr  Zr74  1  0.953600  0.362390  0.513442  1
  Zr  Zr75  1  0.079345  0.710056  0.479938  1
  Zr  Zr76  1  0.286933  0.029057  0.513442  1
  Zr  Zr77  1  0.412678  0.376723  0.479938  1
  Zr  Zr78  1  0.349720  0.702858  0.496679  1
  Zr  Zr79  1  0.746011  0.043390  0.479938  1
  Zr  Zr80  1  0.683053  0.369524  0.496679  1
  Zr  Zr81  1  0.016387  0.036191  0.496679  1
  Zr  Zr82  1  0.497423  0.527656  0.516674  1
  Zr  Zr83  1  0.830757  0.194323  0.516674  1
  Zr  Zr84  1  0.956501  0.541989  0.483170  1
  Zr  Zr85  1  0.164090  0.860989  0.516674  1
  Zr  Zr86  1  0.289835  0.208656  0.483170  1
  Zr  Zr87  1  0.227048  0.534855  0.499932  1
  Zr  Zr88  1  0.623168  0.875322  0.483170  1
  Zr  Zr89  1  0.560381  0.201522  0.499932  1
  Zr  Zr90  1  0.893714  0.868188  0.499932  1
  Zr  Zr91  1  0.432037  0.673975  0.563500  1
  Zr  Zr92  1  0.765371  0.340641  0.563500  1
  Zr  Zr93  1  0.891124  0.688425  0.530020  1
  Zr  Zr94  1  0.098704  0.007308  0.563500  1
  Zr  Zr95  1  0.224457  0.355092  0.530020  1
  Zr  Zr96  1  0.161794  0.681441  0.546736  1
  Zr  Zr97  1  0.557790  0.021758  0.530020  1
  Zr  Zr98  1  0.495127  0.348108  0.546736  1
  Zr  Zr99  1  0.828461  0.014775  0.546736  1
  Zr  Zr100  1  0.309155  0.506269  0.566833  1
  Zr  Zr101  1  0.642488  0.172935  0.566833  1
  Zr  Zr102  1  0.767994  0.520405  0.533263  1
  Zr  Zr103  1  0.975821  0.839602  0.566833  1
  Zr  Zr104  1  0.101327  0.187072  0.533263  1
  Zr  Zr105  1  0.038993  0.513034  0.549913  1
  Zr  Zr106  1  0.434660  0.853739  0.533263  1
  Zr  Zr107  1  0.372326  0.179701  0.549913  1
  Zr  Zr108  1  0.705659  0.846367  0.549913  1
  Zr  Zr109  1  0.244161  0.653123  0.613686  1
  Zr  Zr110  1  0.577494  0.319790  0.613686  1
  Zr  Zr111  1  0.702817  0.666764  0.580169  1
  Zr  Zr112  1  0.910828  0.986456  0.613686  1
  Zr  Zr113  1  0.036150  0.333430  0.580169  1
  Zr  Zr114  1  0.973856  0.659748  0.596420  1
  Zr  Zr115  1  0.369484  1.000097  0.580169  1
  Zr  Zr116  1  0.307190  0.326414  0.596420  1
  Zr  Zr117  1  0.640523  0.993081  0.596420  1
  Zr  Zr118  1  0.120775  0.484125  0.616896  1
  Zr  Zr119  1  0.454108  0.150792  0.616896  1
  Zr  Zr120  1  0.579564  0.498932  0.583604  1
  Zr  Zr121  1  0.787442  0.817458  0.616896  1
  Zr  Zr122  1  0.912897  0.165599  0.583604  1
  Zr  Zr123  1  0.850242  0.491141  0.599782  1
  Zr  Zr124  1  0.246230  0.832265  0.583604  1
  Zr  Zr125  1  0.183575  0.157808  0.599782  1
  Zr  Zr126  1  0.516908  0.824475  0.599782  1
  Zr  Zr127  1  0.058068  0.632135  0.662814  1
  Zr  Zr128  1  0.391401  0.298802  0.662814  1
  Zr  Zr129  1  0.515157  0.645361  0.630451  1
  Zr  Zr130  1  0.724734  0.965468  0.662814  1
  Zr  Zr131  1  0.848490  0.312028  0.630451  1
  Zr  Zr132  1  0.788525  0.635965  0.646484  1
  Zr  Zr133  1  0.181823  0.978694  0.630451  1
  Zr  Zr134  1  0.121858  0.302632  0.646484  1
  Zr  Zr135  1  0.455192  0.969298  0.646484  1
  Zr  Zr136  1  0.933233  0.460315  0.666781  1
  Zr  Zr137  1  0.266567  0.126982  0.666781  1
  Zr  Zr138  1  0.389993  0.477938  0.634025  1
  Zr  Zr139  1  0.599900  0.793649  0.666781  1
  Zr  Zr140  1  0.723326  0.144605  0.634025  1
  Zr  Zr141  1  0.661347  0.470255  0.650876  1
  Zr  Zr142  1  0.056659  0.811272  0.634025  1
  Zr  Zr143  1  0.994681  0.136922  0.650876  1
  Zr  Zr144  1  0.328014  0.803588  0.650876  1
  Zr  Zr145  1  0.873482  0.608896  0.711128  1
  Zr  Zr146  1  0.206816  0.275563  0.711128  1
  Zr  Zr147  1  0.330183  0.623752  0.680749  1
  Zr  Zr148  1  0.540149  0.942229  0.711128  1
  Zr  Zr149  1  0.663516  0.290419  0.680749  1
  Zr  Zr150  1  0.601386  0.617346  0.697405  1
  Zr  Zr151  1  0.996849  0.957085  0.680749  1
  Zr  Zr152  1  0.934720  0.284013  0.697405  1
  Zr  Zr153  1  0.268053  0.950679  0.697405  1
  Zr  Zr154  1  0.747885  0.444633  0.715164  1
  Zr  Zr155  1  0.081218  0.111300  0.715164  1
  Zr  Zr156  1  0.197484  0.457388  0.684466  1
  Zr  Zr157  1  0.414552  0.777967  0.715164  1
  Zr  Zr158  1  0.530817  0.124055  0.684466  1
  Zr  Zr159  1  0.472376  0.445713  0.699926  1
  Zr  Zr160  1  0.864151  0.790722  0.684466  1
  Zr  Zr161  1  0.805709  0.112380  0.699926  1
  Zr  Zr162  1  0.139042  0.779046  0.699926  1
