# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.52395341
_cell_length_b   15.94617646
_cell_length_c   46.08960795
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   81.96457273
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr162
_cell_volume   8386.40871276
_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  0.379538  0.780425  0.311885  1
  Zr  Zr2  1  0.712871  0.447092  0.311885  1
  Zr  Zr3  1  0.829050  0.793211  0.281200  1
  Zr  Zr4  1  0.046205  0.113758  0.311885  1
  Zr  Zr5  1  0.162384  0.459877  0.281200  1
  Zr  Zr6  1  0.104622  0.792149  0.296428  1
  Zr  Zr7  1  0.495717  0.126544  0.281200  1
  Zr  Zr8  1  0.437955  0.458816  0.296428  1
  Zr  Zr9  1  0.771288  0.125482  0.296428  1
  Zr  Zr10  1  0.246719  0.614076  0.315629  1
  Zr  Zr11  1  0.580052  0.280743  0.315629  1
  Zr  Zr12  1  0.703301  0.628962  0.285251  1
  Zr  Zr13  1  0.913385  0.947410  0.315629  1
  Zr  Zr14  1  0.036635  0.295628  0.285251  1
  Zr  Zr15  1  0.975488  0.620480  0.298972  1
  Zr  Zr16  1  0.369968  0.962295  0.285251  1
  Zr  Zr17  1  0.308821  0.287146  0.298972  1
  Zr  Zr18  1  0.642154  0.953813  0.298972  1
  Zr  Zr19  1  0.187013  0.759887  0.362320  1
  Zr  Zr20  1  0.520347  0.426554  0.362320  1
  Zr  Zr21  1  0.643770  0.777519  0.329586  1
  Zr  Zr22  1  0.853680  0.093220  0.362320  1
  Zr  Zr23  1  0.977104  0.444185  0.329586  1
  Zr  Zr24  1  0.915657  0.767577  0.345471  1
  Zr  Zr25  1  0.310437  0.110852  0.329586  1
  Zr  Zr26  1  0.248991  0.434243  0.345471  1
  Zr  Zr27  1  0.582324  0.100910  0.345471  1
  Zr  Zr28  1  0.061753  0.592461  0.365917  1
  Zr  Zr29  1  0.395086  0.259128  0.365917  1
  Zr  Zr30  1  0.518842  0.605679  0.333570  1
  Zr  Zr31  1  0.728420  0.925794  0.365917  1
  Zr  Zr32  1  0.852176  0.272346  0.333570  1
  Zr  Zr33  1  0.788377  0.601855  0.349883  1
  Zr  Zr34  1  0.185509  0.939012  0.333570  1
  Zr  Zr35  1  0.121711  0.268522  0.349883  1
  Zr  Zr36  1  0.455044  0.935188  0.349883  1
  Zr  Zr37  1  0.997447  0.738892  0.412730  1
  Zr  Zr38  1  0.330780  0.405558  0.412730  1
  Zr  Zr39  1  0.456221  0.753706  0.379448  1
  Zr  Zr40  1  0.664113  0.072225  0.412730  1
  Zr  Zr41  1  0.789554  0.420373  0.379448  1
  Zr  Zr42  1  0.726769  0.746683  0.396557  1
  Zr  Zr43  1  0.122887  0.087039  0.379448  1
  Zr  Zr44  1  0.060102  0.413349  0.396557  1
  Zr  Zr45  1  0.393436  0.080016  0.396557  1
  Zr  Zr46  1  0.874104  0.571049  0.416187  1
  Zr  Zr47  1  0.207437  0.237715  0.416187  1
  Zr  Zr48  1  0.332749  0.584690  0.382679  1
  Zr  Zr49  1  0.540770  0.904382  0.416187  1
  Zr  Zr50  1  0.666082  0.251357  0.382679  1
  Zr  Zr51  1  0.603057  0.578073  0.399943  1
  Zr  Zr52  1  0.999415  0.918023  0.382679  1
  Zr  Zr53  1  0.936390  0.244739  0.399943  1
  Zr  Zr54  1  0.269724  0.911406  0.399943  1
  Zr  Zr55  1  0.809021  0.717414  0.463060  1
  Zr  Zr56  1  0.142354  0.384080  0.463060  1
  Zr  Zr57  1  0.267854  0.731553  0.429498  1
  Zr  Zr58  1  0.475688  0.050747  0.463060  1
  Zr  Zr59  1  0.601187  0.398220  0.429498  1
  Zr  Zr60  1  0.538018  0.724790  0.446415  1
  Zr  Zr61  1  0.934521  0.064886  0.429498  1
  Zr  Zr62  1  0.871351  0.391456  0.446415  1
  Zr  Zr63  1  0.204684  0.058123  0.446415  1
  Zr  Zr64  1  0.685802  0.549386  0.466326  1
  Zr  Zr65  1  0.019135  0.216053  0.466326  1
  Zr  Zr66  1  0.144883  0.563838  0.432855  1
  Zr  Zr67  1  0.352469  0.882719  0.466326  1
  Zr  Zr68  1  0.478217  0.230505  0.432855  1
  Zr  Zr69  1  0.415129  0.556370  0.449615  1
  Zr  Zr70  1  0.811550  0.897172  0.432855  1
  Zr  Zr71  1  0.748462  0.223036  0.449615  1
  Zr  Zr72  1  0.081795  0.889703  0.449615  1
  Zr  Zr73  1  0.620518  0.695827  0.513143  1
  Zr  Zr74  1  0.953851  0.362494  0.513143  1
  Zr  Zr75  1  0.079592  0.710162  0.479647  1
  Zr  Zr76  1  0.287185  0.029160  0.513143  1
  Zr  Zr77  1  0.412926  0.376829  0.479647  1
  Zr  Zr78  1  0.349969  0.702963  0.496384  1
  Zr  Zr79  1  0.746259  0.043495  0.479647  1
  Zr  Zr80  1  0.683303  0.369629  0.496384  1
  Zr  Zr81  1  0.016636  0.036296  0.496384  1
  Zr  Zr82  1  0.497587  0.527750  0.516397  1
  Zr  Zr83  1  0.830921  0.194416  0.516397  1
  Zr  Zr84  1  0.956662  0.542085  0.482900  1
  Zr  Zr85  1  0.164254  0.861083  0.516397  1
  Zr  Zr86  1  0.289995  0.208751  0.482900  1
  Zr  Zr87  1  0.227210  0.534949  0.499660  1
  Zr  Zr88  1  0.623328  0.875418  0.482900  1
  Zr  Zr89  1  0.560544  0.201616  0.499660  1
  Zr  Zr90  1  0.893877  0.868282  0.499660  1
  Zr  Zr91  1  0.432296  0.674073  0.563189  1
  Zr  Zr92  1  0.765630  0.340740  0.563189  1
  Zr  Zr93  1  0.891378  0.688526  0.529718  1
  Zr  Zr94  1  0.098963  0.007407  0.563189  1
  Zr  Zr95  1  0.224711  0.355193  0.529718  1
  Zr  Zr96  1  0.162051  0.681542  0.546429  1
  Zr  Zr97  1  0.558044  0.021859  0.529718  1
  Zr  Zr98  1  0.495384  0.348209  0.546429  1
  Zr  Zr99  1  0.828718  0.014875  0.546429  1
  Zr  Zr100  1  0.309326  0.506359  0.566545  1
  Zr  Zr101  1  0.642659  0.173025  0.566545  1
  Zr  Zr102  1  0.768159  0.520498  0.532983  1
  Zr  Zr103  1  0.975992  0.839692  0.566545  1
  Zr  Zr104  1  0.101492  0.187165  0.532983  1
  Zr  Zr105  1  0.039162  0.513122  0.549628  1
  Zr  Zr106  1  0.434825  0.853832  0.532983  1
  Zr  Zr107  1  0.372495  0.179789  0.549628  1
  Zr  Zr108  1  0.705829  0.846456  0.549628  1
  Zr  Zr109  1  0.244431  0.653222  0.613365  1
  Zr  Zr110  1  0.577764  0.319888  0.613365  1
  Zr  Zr111  1  0.703076  0.666863  0.579857  1
  Zr  Zr112  1  0.911098  0.986555  0.613365  1
  Zr  Zr113  1  0.036410  0.333530  0.579857  1
  Zr  Zr114  1  0.974123  0.659839  0.596101  1
  Zr  Zr115  1  0.369743  1.000196  0.579857  1
  Zr  Zr116  1  0.307456  0.326506  0.596101  1
  Zr  Zr117  1  0.640789  0.993173  0.596101  1
  Zr  Zr118  1  0.120959  0.484206  0.616596  1
  Zr  Zr119  1  0.454292  0.150872  0.616596  1
  Zr  Zr120  1  0.579733  0.499020  0.583314  1
  Zr  Zr121  1  0.787626  0.817539  0.616596  1
  Zr  Zr122  1  0.913066  0.165687  0.583314  1
  Zr  Zr123  1  0.850411  0.491229  0.599486  1
  Zr  Zr124  1  0.246400  0.832353  0.583314  1
  Zr  Zr125  1  0.183744  0.157896  0.599486  1
  Zr  Zr126  1  0.517077  0.824563  0.599486  1
  Zr  Zr127  1  0.058337  0.632233  0.662474  1
  Zr  Zr128  1  0.391671  0.298899  0.662474  1
  Zr  Zr129  1  0.515427  0.645451  0.630126  1
  Zr  Zr130  1  0.725004  0.965566  0.662474  1
  Zr  Zr131  1  0.848760  0.312117  0.630126  1
  Zr  Zr132  1  0.788802  0.636057  0.646161  1
  Zr  Zr133  1  0.182093  0.978784  0.630126  1
  Zr  Zr134  1  0.122136  0.302723  0.646161  1
  Zr  Zr135  1  0.455469  0.969390  0.646161  1
  Zr  Zr136  1  0.933410  0.460393  0.666458  1
  Zr  Zr137  1  0.266743  0.127060  0.666458  1
  Zr  Zr138  1  0.390166  0.478025  0.633724  1
  Zr  Zr139  1  0.600076  0.793726  0.666458  1
  Zr  Zr140  1  0.723500  0.144692  0.633724  1
  Zr  Zr141  1  0.661522  0.470335  0.650573  1
  Zr  Zr142  1  0.056833  0.811358  0.633724  1
  Zr  Zr143  1  0.994856  0.137002  0.650573  1
  Zr  Zr144  1  0.328189  0.803668  0.650573  1
  Zr  Zr145  1  0.873878  0.608950  0.710792  1
  Zr  Zr146  1  0.207212  0.275617  0.710792  1
  Zr  Zr147  1  0.330461  0.623835  0.680415  1
  Zr  Zr148  1  0.540545  0.942283  0.710792  1
  Zr  Zr149  1  0.663794  0.290502  0.680415  1
  Zr  Zr150  1  0.601692  0.617432  0.697072  1
  Zr  Zr151  1  0.997128  0.957169  0.680415  1
  Zr  Zr152  1  0.935025  0.284099  0.697072  1
  Zr  Zr153  1  0.268359  0.950766  0.697072  1
  Zr  Zr154  1  0.748129  0.444701  0.714844  1
  Zr  Zr155  1  0.081463  0.111368  0.714844  1
  Zr  Zr156  1  0.197642  0.457487  0.684159  1
  Zr  Zr157  1  0.414796  0.778034  0.714844  1
  Zr  Zr158  1  0.530975  0.124153  0.684159  1
  Zr  Zr159  1  0.472558  0.445763  0.699615  1
  Zr  Zr160  1  0.864308  0.790820  0.684159  1
  Zr  Zr161  1  0.805891  0.112430  0.699615  1
  Zr  Zr162  1  0.139225  0.779096  0.699615  1
