# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.21112760
_cell_length_b   16.21834361
_cell_length_c   49.48481823
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr252
_cell_volume   12379.2423122
_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  0.006134  0.340422  0.281473  1
  Zr  Zr2  1  0.342283  0.008341  0.282226  1
  Zr  Zr3  1  0.260510  0.262428  0.326731  1
  Zr  Zr4  1  0.633730  0.301231  0.302674  1
  Zr  Zr5  1  0.968268  0.968380  0.302550  1
  Zr  Zr6  1  0.301171  0.635760  0.302520  1
  Zr  Zr7  1  0.672954  0.673775  0.281548  1
  Zr  Zr8  1  0.593779  0.930262  0.325399  1
  Zr  Zr9  1  0.927783  0.594984  0.326456  1
  Zr  Zr10  1  0.800365  0.134603  0.302673  1
  Zr  Zr11  1  0.134893  0.802054  0.302520  1
  Zr  Zr12  1  0.172959  0.173772  0.281549  1
  Zr  Zr13  1  0.429404  0.094633  0.325414  1
  Zr  Zr14  1  0.761589  0.761367  0.326732  1
  Zr  Zr15  1  0.094149  0.428619  0.326456  1
  Zr  Zr16  1  0.467500  0.469145  0.302549  1
  Zr  Zr17  1  0.507535  0.843053  0.282222  1
  Zr  Zr18  1  0.839610  0.506944  0.281472  1
  Zr  Zr19  1  0.986868  0.154360  0.292076  1
  Zr  Zr20  1  0.321556  0.822412  0.292073  1
  Zr  Zr21  1  0.354400  0.194979  0.274048  1
  Zr  Zr22  1  0.612897  0.113813  0.311786  1
  Zr  Zr23  1  0.948166  0.781823  0.312914  1
  Zr  Zr24  1  0.280909  0.449085  0.312913  1
  Zr  Zr25  1  0.653509  0.487721  0.292076  1
  Zr  Zr26  1  0.694246  0.855133  0.274050  1
  Zr  Zr27  1  0.024652  0.525384  0.272957  1
  Zr  Zr28  1  0.819980  0.320832  0.292083  1
  Zr  Zr29  1  0.155105  0.988143  0.292036  1
  Zr  Zr30  1  0.190596  0.359262  0.273021  1
  Zr  Zr31  1  0.447197  0.283513  0.313314  1
  Zr  Zr32  1  0.782627  0.948078  0.313315  1
  Zr  Zr33  1  0.114654  0.615550  0.312923  1
  Zr  Zr34  1  0.487295  0.655940  0.292037  1
  Zr  Zr35  1  0.408068  0.908933  0.336818  1
  Zr  Zr36  1  0.858532  0.691333  0.273020  1
  Zr  Zr37  1  0.888440  0.222642  0.347048  1
  Zr  Zr38  1  0.222059  0.889677  0.347058  1
  Zr  Zr39  1  0.143773  0.144367  0.391874  1
  Zr  Zr40  1  0.516666  0.183952  0.368687  1
  Zr  Zr41  1  0.850225  0.850733  0.369308  1
  Zr  Zr42  1  0.183097  0.517499  0.369168  1
  Zr  Zr43  1  0.555291  0.556676  0.347023  1
  Zr  Zr44  1  0.476874  0.810959  0.392023  1
  Zr  Zr45  1  0.810001  0.477585  0.391895  1
  Zr  Zr46  1  0.683007  0.017566  0.368685  1
  Zr  Zr47  1  0.016583  0.684020  0.369166  1
  Zr  Zr48  1  0.055798  0.056181  0.347026  1
  Zr  Zr49  1  0.310061  0.977784  0.392020  1
  Zr  Zr50  1  0.643491  0.644665  0.391873  1
  Zr  Zr51  1  0.976689  0.310915  0.391895  1
  Zr  Zr52  1  0.349829  0.351142  0.369311  1
  Zr  Zr53  1  0.388786  0.722944  0.347060  1
  Zr  Zr54  1  0.721758  0.389319  0.347049  1
  Zr  Zr55  1  0.869628  0.036654  0.357880  1
  Zr  Zr56  1  0.202509  0.703412  0.357793  1
  Zr  Zr57  1  0.242354  0.076081  0.336338  1
  Zr  Zr58  1  0.496682  0.997569  0.381023  1
  Zr  Zr59  1  0.829927  0.664122  0.381507  1
  Zr  Zr60  1  0.163214  0.330833  0.381506  1
  Zr  Zr61  1  0.535764  0.370498  0.357883  1
  Zr  Zr62  1  0.575217  0.743226  0.336333  1
  Zr  Zr63  1  0.908065  0.408932  0.336320  1
  Zr  Zr64  1  0.701803  0.202741  0.357456  1
  Zr  Zr65  1  0.035988  0.869979  0.357788  1
  Zr  Zr66  1  0.074883  0.242447  0.336322  1
  Zr  Zr67  1  0.330702  0.163815  0.381120  1
  Zr  Zr68  1  0.662930  0.831606  0.381115  1
  Zr  Zr69  1  0.996501  0.497374  0.381448  1
  Zr  Zr70  1  0.369080  0.536890  0.357791  1
  Zr  Zr71  1  0.290476  0.791374  0.402735  1
  Zr  Zr72  1  0.741591  0.575743  0.336321  1
  Zr  Zr73  1  0.770879  0.105095  0.413644  1
  Zr  Zr74  1  0.104324  0.771806  0.413834  1
  Zr  Zr75  1  0.025775  0.026564  0.458653  1
  Zr  Zr76  1  0.398457  0.065827  0.436760  1
  Zr  Zr77  1  0.731505  0.732912  0.436820  1
  Zr  Zr78  1  0.064968  0.399178  0.436942  1
  Zr  Zr79  1  0.437615  0.438721  0.413885  1
  Zr  Zr80  1  0.358945  0.693256  0.458613  1
  Zr  Zr81  1  0.692241  0.359895  0.458541  1
  Zr  Zr82  1  0.564916  0.899366  0.436761  1
  Zr  Zr83  1  0.898264  0.565894  0.436945  1
  Zr  Zr84  1  0.937791  0.938541  0.413889  1
  Zr  Zr85  1  0.192335  0.859869  0.458612  1
  Zr  Zr86  1  0.525657  0.526659  0.458651  1
  Zr  Zr87  1  0.858960  0.193169  0.458538  1
  Zr  Zr88  1  0.231985  0.232414  0.436823  1
  Zr  Zr89  1  0.270903  0.605223  0.413832  1
  Zr  Zr90  1  0.604188  0.271790  0.413638  1
  Zr  Zr91  1  0.751397  0.919207  0.425145  1
  Zr  Zr92  1  0.084782  0.585702  0.425322  1
  Zr  Zr93  1  0.123828  0.958055  0.402763  1
  Zr  Zr94  1  0.378599  0.879506  0.447643  1
  Zr  Zr95  1  0.711980  0.546312  0.447624  1
  Zr  Zr96  1  0.045414  0.212887  0.447626  1
  Zr  Zr97  1  0.418291  0.252320  0.425143  1
  Zr  Zr98  1  0.457122  0.624728  0.402760  1
  Zr  Zr99  1  0.790222  0.291135  0.402633  1
  Zr  Zr100  1  0.584776  0.085692  0.424980  1
  Zr  Zr101  1  0.918195  0.752422  0.425360  1
  Zr  Zr102  1  0.957336  0.124679  0.402767  1
  Zr  Zr103  1  0.211943  0.046239  0.447654  1
  Zr  Zr104  1  0.545318  0.712888  0.447657  1
  Zr  Zr105  1  0.878535  0.379460  0.447583  1
  Zr  Zr106  1  0.251506  0.419135  0.425356  1
  Zr  Zr107  1  0.172750  0.673673  0.469912  1
  Zr  Zr108  1  0.623784  0.458231  0.402769  1
  Zr  Zr109  1  0.653168  0.987514  0.481100  1
  Zr  Zr110  1  0.986568  0.654190  0.481317  1
  Zr  Zr111  1  0.908038  0.908873  0.525849  1
  Zr  Zr112  1  0.280553  0.948128  0.503311  1
  Zr  Zr113  1  0.613969  0.614861  0.503381  1
  Zr  Zr114  1  0.947189  0.281453  0.503316  1
  Zr  Zr115  1  0.320018  0.320773  0.481232  1
  Zr  Zr116  1  0.241338  0.575541  0.525971  1
  Zr  Zr117  1  0.574549  0.242210  0.525692  1
  Zr  Zr118  1  0.447202  0.781475  0.503307  1
  Zr  Zr119  1  0.780529  0.448111  0.503318  1
  Zr  Zr120  1  0.819853  0.820946  0.481227  1
  Zr  Zr121  1  0.074626  0.742246  0.525969  1
  Zr  Zr122  1  0.407942  0.408968  0.525848  1
  Zr  Zr123  1  0.741286  0.075480  0.525693  1
  Zr  Zr124  1  0.113923  0.114881  0.503380  1
  Zr  Zr125  1  0.153268  0.487488  0.481321  1
  Zr  Zr126  1  0.486586  0.154089  0.481104  1
  Zr  Zr127  1  0.633515  0.801191  0.492512  1
  Zr  Zr128  1  0.966856  0.467774  0.492516  1
  Zr  Zr129  1  0.006201  0.840350  0.469913  1
  Zr  Zr130  1  0.260846  0.761742  0.514518  1
  Zr  Zr131  1  0.594145  0.428541  0.514441  1
  Zr  Zr132  1  0.927640  0.095056  0.514446  1
  Zr  Zr133  1  0.300281  0.134443  0.492514  1
  Zr  Zr134  1  0.339432  0.507125  0.469914  1
  Zr  Zr135  1  0.672713  0.173627  0.469657  1
  Zr  Zr136  1  0.466838  0.967771  0.492472  1
  Zr  Zr137  1  0.800164  0.634625  0.492538  1
  Zr  Zr138  1  0.839441  0.007022  0.469772  1
  Zr  Zr139  1  0.094362  0.928387  0.514500  1
  Zr  Zr140  1  0.427429  0.595296  0.514498  1
  Zr  Zr141  1  0.760840  0.261766  0.514391  1
  Zr  Zr142  1  0.133699  0.301089  0.492540  1
  Zr  Zr143  1  0.055116  0.556026  0.537189  1
  Zr  Zr144  1  0.506120  0.340371  0.469777  1
  Zr  Zr145  1  0.535435  0.869727  0.548231  1
  Zr  Zr146  1  0.868794  0.536435  0.548233  1
  Zr  Zr147  1  0.790348  0.791409  0.593211  1
  Zr  Zr148  1  0.162736  0.830119  0.570522  1
  Zr  Zr149  1  0.495669  0.497410  0.570308  1
  Zr  Zr150  1  0.829478  0.163411  0.570212  1
  Zr  Zr151  1  0.202185  0.203150  0.548315  1
  Zr  Zr152  1  0.123635  0.457872  0.593051  1
  Zr  Zr153  1  0.456800  0.124423  0.593006  1
  Zr  Zr154  1  0.329190  0.663649  0.570518  1
  Zr  Zr155  1  0.662493  0.330403  0.570213  1
  Zr  Zr156  1  0.702231  0.703127  0.548315  1
  Zr  Zr157  1  0.956936  0.624578  0.593053  1
  Zr  Zr158  1  0.290482  0.291277  0.593218  1
  Zr  Zr159  1  0.623485  0.957734  0.593009  1
  Zr  Zr160  1  0.996478  0.996603  0.570308  1
  Zr  Zr161  1  0.035513  0.369718  0.548231  1
  Zr  Zr162  1  0.368800  0.036367  0.548228  1
  Zr  Zr163  1  0.515850  0.683528  0.558982  1
  Zr  Zr164  1  0.849022  0.349961  0.559061  1
  Zr  Zr165  1  0.888407  0.722841  0.537227  1
  Zr  Zr166  1  0.143127  0.644043  0.582014  1
  Zr  Zr167  1  0.476302  0.310756  0.581785  1
  Zr  Zr168  1  0.809834  0.977231  0.581787  1
  Zr  Zr169  1  0.182590  0.016784  0.558978  1
  Zr  Zr170  1  0.221901  0.389357  0.537223  1
  Zr  Zr171  1  0.555001  0.055943  0.537033  1
  Zr  Zr172  1  0.349087  0.850024  0.558929  1
  Zr  Zr173  1  0.682496  0.516660  0.559053  1
  Zr  Zr174  1  0.721731  0.889376  0.537131  1
  Zr  Zr175  1  0.976396  0.810886  0.582068  1
  Zr  Zr176  1  0.309957  0.477332  0.582065  1
  Zr  Zr177  1  0.642958  0.143887  0.581590  1
  Zr  Zr178  1  0.015744  0.183416  0.559052  1
  Zr  Zr179  1  0.937223  0.438162  0.603950  1
  Zr  Zr180  1  0.388470  0.222642  0.537128  1
  Zr  Zr181  1  0.417527  0.751885  0.614461  1
  Zr  Zr182  1  0.750812  0.418193  0.614736  1
  Zr  Zr183  1  0.672671  0.673560  0.659642  1
  Zr  Zr184  1  0.044760  0.712516  0.638064  1
  Zr  Zr185  1  0.378641  0.379012  0.638284  1
  Zr  Zr186  1  0.711332  0.045441  0.637614  1
  Zr  Zr187  1  0.084610  0.085142  0.614489  1
  Zr  Zr188  1  0.005175  0.340001  0.659648  1
  Zr  Zr189  1  0.339146  0.006904  0.659633  1
  Zr  Zr190  1  0.211576  0.545706  0.638067  1
  Zr  Zr191  1  0.544508  0.212272  0.637613  1
  Zr  Zr192  1  0.584178  0.585561  0.614489  1
  Zr  Zr193  1  0.839023  0.506147  0.659648  1
  Zr  Zr194  1  0.172598  0.173642  0.659640  1
  Zr  Zr195  1  0.505928  0.840115  0.659634  1
  Zr  Zr196  1  0.878084  0.879581  0.638282  1
  Zr  Zr197  1  0.917254  0.251764  0.614734  1
  Zr  Zr198  1  0.250929  0.918472  0.614462  1
  Zr  Zr199  1  0.397209  0.565548  0.626676  1
  Zr  Zr200  1  0.730826  0.231765  0.625843  1
  Zr  Zr201  1  0.770748  0.604760  0.604026  1
  Zr  Zr202  1  0.025257  0.526205  0.648760  1
  Zr  Zr203  1  0.359098  0.193415  0.649104  1
  Zr  Zr204  1  0.692463  0.860059  0.649105  1
  Zr  Zr205  1  0.064612  0.898141  0.626678  1
  Zr  Zr206  1  0.103811  0.271688  0.604023  1
  Zr  Zr207  1  0.437226  0.938152  0.603957  1
  Zr  Zr208  1  0.230839  0.731762  0.626681  1
  Zr  Zr209  1  0.563276  0.399851  0.625955  1
  Zr  Zr210  1  0.604166  0.771745  0.604074  1
  Zr  Zr211  1  0.858820  0.692824  0.648840  1
  Zr  Zr212  1  0.191867  0.359772  0.648839  1
  Zr  Zr213  1  0.525168  0.026111  0.648804  1
  Zr  Zr214  1  0.898914  0.064201  0.625963  1
  Zr  Zr215  1  0.818553  0.319549  0.670354  1
  Zr  Zr216  1  0.270794  0.105126  0.604078  1
  Zr  Zr217  1  0.299134  0.633885  0.682928  1
  Zr  Zr218  1  0.630846  0.303207  0.680566  1
  Zr  Zr219  1  0.554503  0.557580  0.723181  1
  Zr  Zr220  1  0.926465  0.593871  0.703812  1
  Zr  Zr221  1  0.260442  0.261388  0.703908  1
  Zr  Zr222  1  0.593833  0.928030  0.704055  1
  Zr  Zr223  1  0.967048  0.966410  0.682968  1
  Zr  Zr224  1  0.888784  0.220030  0.724061  1
  Zr  Zr225  1  0.222796  0.889983  0.722967  1
  Zr  Zr226  1  0.092880  0.427455  0.703812  1
  Zr  Zr227  1  0.427051  0.094814  0.704057  1
  Zr  Zr228  1  0.465466  0.467993  0.682969  1
  Zr  Zr229  1  0.718921  0.389848  0.724053  1
  Zr  Zr230  1  0.056491  0.055598  0.723182  1
  Zr  Zr231  1  0.388885  0.723898  0.722969  1
  Zr  Zr232  1  0.760398  0.761426  0.703907  1
  Zr  Zr233  1  0.802237  0.131816  0.680588  1
  Zr  Zr234  1  0.132952  0.800086  0.682931  1
  Zr  Zr235  1  0.279656  0.447114  0.693364  1
  Zr  Zr236  1  0.613112  0.114075  0.693044  1
  Zr  Zr237  1  0.652642  0.488008  0.669655  1
  Zr  Zr238  1  0.906145  0.407172  0.714657  1
  Zr  Zr239  1  0.240884  0.075256  0.714483  1
  Zr  Zr240  1  0.574231  0.741904  0.714482  1
  Zr  Zr241  1  0.946139  0.780628  0.693363  1
  Zr  Zr242  1  0.987015  0.153641  0.669655  1
  Zr  Zr243  1  0.319678  0.820688  0.669464  1
  Zr  Zr244  1  0.112748  0.613704  0.693278  1
  Zr  Zr245  1  0.448626  0.280772  0.694169  1
  Zr  Zr246  1  0.486157  0.654326  0.669498  1
  Zr  Zr247  1  0.740435  0.574820  0.714537  1
  Zr  Zr248  1  0.073819  0.241465  0.714537  1
  Zr  Zr249  1  0.407590  0.908603  0.714444  1
  Zr  Zr250  1  0.779805  0.949576  0.694162  1
  Zr  Zr251  1  0.705461  0.206581  0.730976  1
  Zr  Zr252  1  0.153324  0.987156  0.669499  1
