# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.88657676
_cell_length_b   22.41022229
_cell_length_c   46.00687684
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   79.89738821
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr252
_cell_volume   13080.3714773
_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  0.180071  0.764106  0.291446  1
  Zr  Zr2  1  0.701442  0.557350  0.349010  1
  Zr  Zr3  1  0.789910  0.753588  0.307511  1
  Zr  Zr4  1  0.181818  0.267889  0.292648  1
  Zr  Zr5  1  0.129291  0.414736  0.309550  1
  Zr  Zr6  1  0.074608  0.562274  0.327969  1
  Zr  Zr7  1  0.519159  0.435444  0.294422  1
  Zr  Zr8  1  0.470622  0.579013  0.310539  1
  Zr  Zr9  1  0.404506  0.727000  0.326670  1
  Zr  Zr10  1  0.846750  0.100190  0.291949  1
  Zr  Zr11  1  0.791472  0.249824  0.308334  1
  Zr  Zr12  1  0.735552  0.401510  0.327680  1
  Zr  Zr13  1  0.125278  0.915382  0.307692  1
  Zr  Zr14  1  0.067316  0.062813  0.326198  1
  Zr  Zr15  1  0.513447  0.932183  0.291539  1
  Zr  Zr16  1  0.457308  0.082857  0.307793  1
  Zr  Zr17  1  0.401110  0.231007  0.326983  1
  Zr  Zr18  1  0.734006  0.896275  0.325840  1
  Zr  Zr19  1  0.010091  0.681552  0.293574  1
  Zr  Zr20  1  0.535224  0.477521  0.355563  1
  Zr  Zr21  1  0.632010  0.667051  0.310143  1
  Zr  Zr22  1  0.014349  0.183933  0.291863  1
  Zr  Zr23  1  0.957575  0.333306  0.308356  1
  Zr  Zr24  1  0.905282  0.482876  0.325712  1
  Zr  Zr25  1  0.352225  0.350761  0.291567  1
  Zr  Zr26  1  0.295973  0.499042  0.308331  1
  Zr  Zr27  1  0.238685  0.645208  0.325738  1
  Zr  Zr28  1  0.679618  0.016812  0.291453  1
  Zr  Zr29  1  0.623822  0.166735  0.308096  1
  Zr  Zr30  1  0.570171  0.314439  0.327554  1
  Zr  Zr31  1  0.960931  0.831393  0.308725  1
  Zr  Zr32  1  0.901466  0.978743  0.326557  1
  Zr  Zr33  1  0.347375  0.847908  0.292353  1
  Zr  Zr34  1  0.291905  0.998697  0.308454  1
  Zr  Zr35  1  0.234593  0.146428  0.327149  1
  Zr  Zr36  1  0.567163  0.812463  0.327188  1
  Zr  Zr37  1  0.040625  0.728012  0.352734  1
  Zr  Zr38  1  0.560827  0.525163  0.416396  1
  Zr  Zr39  1  0.656403  0.712953  0.371572  1
  Zr  Zr40  1  0.039527  0.231138  0.352145  1
  Zr  Zr41  1  0.984143  0.381388  0.370393  1
  Zr  Zr42  1  0.932520  0.531852  0.388570  1
  Zr  Zr43  1  0.370797  0.395909  0.352347  1
  Zr  Zr44  1  0.318419  0.547236  0.371081  1
  Zr  Zr45  1  0.267483  0.697141  0.389061  1
  Zr  Zr46  1  0.707600  0.064426  0.351630  1
  Zr  Zr47  1  0.653622  0.212901  0.371031  1
  Zr  Zr48  1  0.601621  0.362362  0.390924  1
  Zr  Zr49  1  0.989210  0.878637  0.371139  1
  Zr  Zr50  1  0.934834  0.030339  0.389456  1
  Zr  Zr51  1  0.374242  0.897172  0.352530  1
  Zr  Zr52  1  0.321130  0.045703  0.371256  1
  Zr  Zr53  1  0.267809  0.196453  0.390364  1
  Zr  Zr54  1  0.601418  0.864324  0.389702  1
  Zr  Zr55  1  0.867898  0.643322  0.347129  1
  Zr  Zr56  1  0.394807  0.441709  0.414553  1
  Zr  Zr57  1  0.489912  0.629088  0.372234  1
  Zr  Zr58  1  0.874056  0.147684  0.352202  1
  Zr  Zr59  1  0.819632  0.297131  0.370780  1
  Zr  Zr60  1  0.766251  0.448286  0.391124  1
  Zr  Zr61  1  0.205731  0.313208  0.353615  1
  Zr  Zr62  1  0.153936  0.462348  0.372380  1
  Zr  Zr63  1  0.100752  0.613454  0.390553  1
  Zr  Zr64  1  0.540792  0.980747  0.351565  1
  Zr  Zr65  1  0.486982  0.129409  0.370458  1
  Zr  Zr66  1  0.433323  0.280533  0.390004  1
  Zr  Zr67  1  0.821000  0.796662  0.370056  1
  Zr  Zr68  1  0.768129  0.947434  0.388695  1
  Zr  Zr69  1  0.208113  0.812712  0.351351  1
  Zr  Zr70  1  0.153856  0.962682  0.370314  1
  Zr  Zr71  1  0.100413  0.114003  0.389141  1
  Zr  Zr72  1  0.435263  0.779968  0.389617  1
  Zr  Zr73  1  0.892965  0.690014  0.411806  1
  Zr  Zr74  1  0.416419  0.488477  0.477210  1
  Zr  Zr75  1  0.511858  0.677044  0.434661  1
  Zr  Zr76  1  0.895931  0.191910  0.414556  1
  Zr  Zr77  1  0.843300  0.343108  0.434268  1
  Zr  Zr78  1  0.790054  0.495549  0.454340  1
  Zr  Zr79  1  0.229024  0.358185  0.415904  1
  Zr  Zr80  1  0.177418  0.509986  0.435047  1
  Zr  Zr81  1  0.124347  0.660783  0.453988  1
  Zr  Zr82  1  0.562874  0.024231  0.413852  1
  Zr  Zr83  1  0.510134  0.176118  0.433451  1
  Zr  Zr84  1  0.457161  0.328106  0.453400  1
  Zr  Zr85  1  0.843301  0.844105  0.433041  1
  Zr  Zr86  1  0.791882  0.994089  0.452574  1
  Zr  Zr87  1  0.229011  0.857625  0.413787  1
  Zr  Zr88  1  0.176954  0.009950  0.433219  1
  Zr  Zr89  1  0.124230  0.161347  0.452731  1
  Zr  Zr90  1  0.458747  0.827079  0.453489  1
  Zr  Zr91  1  0.727436  0.606007  0.412841  1
  Zr  Zr92  1  0.250600  0.404484  0.478532  1
  Zr  Zr93  1  0.342456  0.594584  0.433898  1
  Zr  Zr94  1  0.729586  0.107873  0.414018  1
  Zr  Zr95  1  0.676948  0.259219  0.434341  1
  Zr  Zr96  1  0.624527  0.410952  0.453899  1
  Zr  Zr97  1  0.061773  0.275942  0.414191  1
  Zr  Zr98  1  0.007937  0.427987  0.433360  1
  Zr  Zr99  1  0.956600  0.578561  0.452305  1
  Zr  Zr100  1  0.396250  0.941010  0.415012  1
  Zr  Zr101  1  0.344575  0.092451  0.434409  1
  Zr  Zr102  1  0.291822  0.243712  0.454013  1
  Zr  Zr103  1  0.678382  0.760376  0.434014  1
  Zr  Zr104  1  0.624744  0.911145  0.453529  1
  Zr  Zr105  1  0.061864  0.773661  0.414900  1
  Zr  Zr106  1  0.011489  0.926243  0.433936  1
  Zr  Zr107  1  0.958839  0.077299  0.453216  1
  Zr  Zr108  1  0.290682  0.744626  0.452888  1
  Zr  Zr109  1  0.749996  0.653683  0.476548  1
  Zr  Zr110  1  0.272843  0.451667  0.541523  1
  Zr  Zr111  1  0.364680  0.641121  0.497032  1
  Zr  Zr112  1  0.750900  0.153010  0.476574  1
  Zr  Zr113  1  0.699037  0.306901  0.497221  1
  Zr  Zr114  1  0.646185  0.458161  0.516698  1
  Zr  Zr115  1  0.083169  0.321663  0.476882  1
  Zr  Zr116  1  0.030911  0.474454  0.496576  1
  Zr  Zr117  1  0.978838  0.625067  0.515734  1
  Zr  Zr118  1  0.417703  0.986893  0.477920  1
  Zr  Zr119  1  0.367294  0.139118  0.497686  1
  Zr  Zr120  1  0.314319  0.290309  0.517221  1
  Zr  Zr121  1  0.700156  0.806463  0.497214  1
  Zr  Zr122  1  0.647018  0.957744  0.516941  1
  Zr  Zr123  1  0.083808  0.820537  0.477660  1
  Zr  Zr124  1  0.033965  0.972548  0.497130  1
  Zr  Zr125  1  0.981615  0.123521  0.516633  1
  Zr  Zr126  1  0.312687  0.791288  0.516353  1
  Zr  Zr127  1  0.582775  0.571999  0.478500  1
  Zr  Zr128  1  0.105567  0.368572  0.539843  1
  Zr  Zr129  1  0.199580  0.556730  0.498106  1
  Zr  Zr130  1  0.583974  0.069728  0.476319  1
  Zr  Zr131  1  0.532847  0.223120  0.496408  1
  Zr  Zr132  1  0.479012  0.375164  0.516428  1
  Zr  Zr133  1  0.917230  0.237254  0.477526  1
  Zr  Zr134  1  0.865957  0.390171  0.497560  1
  Zr  Zr135  1  0.812595  0.541874  0.517403  1
  Zr  Zr136  1  0.250719  0.903934  0.476620  1
  Zr  Zr137  1  0.199480  0.056522  0.496388  1
  Zr  Zr138  1  0.146556  0.207887  0.516032  1
  Zr  Zr139  1  0.533332  0.723489  0.497754  1
  Zr  Zr140  1  0.481059  0.873594  0.516919  1
  Zr  Zr141  1  0.915809  0.737531  0.475732  1
  Zr  Zr142  1  0.865584  0.890195  0.496545  1
  Zr  Zr143  1  0.814702  0.040303  0.515970  1
  Zr  Zr144  1  0.146417  0.707463  0.517161  1
  Zr  Zr145  1  0.605535  0.618957  0.541315  1
  Zr  Zr146  1  0.128781  0.414880  0.603451  1
  Zr  Zr147  1  0.221690  0.602709  0.561424  1
  Zr  Zr148  1  0.606086  0.116352  0.538580  1
  Zr  Zr149  1  0.555345  0.269904  0.559439  1
  Zr  Zr150  1  0.500417  0.422666  0.578970  1
  Zr  Zr151  1  0.939190  0.284330  0.540599  1
  Zr  Zr152  1  0.888628  0.436521  0.561068  1
  Zr  Zr153  1  0.834697  0.587693  0.580217  1
  Zr  Zr154  1  0.273178  0.950917  0.539784  1
  Zr  Zr155  1  0.222032  0.102621  0.559711  1
  Zr  Zr156  1  0.168996  0.255075  0.578703  1
  Zr  Zr157  1  0.555014  0.769471  0.561106  1
  Zr  Zr158  1  0.503041  0.920584  0.579759  1
  Zr  Zr159  1  0.938745  0.784680  0.539642  1
  Zr  Zr160  1  0.887406  0.936312  0.560151  1
  Zr  Zr161  1  0.837311  0.087819  0.578668  1
  Zr  Zr162  1  0.167856  0.754078  0.579837  1
  Zr  Zr163  1  0.438662  0.535861  0.540227  1
  Zr  Zr164  1  0.962101  0.330688  0.604380  1
  Zr  Zr165  1  0.053451  0.520528  0.559940  1
  Zr  Zr166  1  0.439995  0.033851  0.541136  1
  Zr  Zr167  1  0.390244  0.185342  0.561121  1
  Zr  Zr168  1  0.336616  0.337373  0.579859  1
  Zr  Zr169  1  0.772727  0.199853  0.538772  1
  Zr  Zr170  1  0.720952  0.354064  0.560288  1
  Zr  Zr171  1  0.667677  0.505027  0.579181  1
  Zr  Zr172  1  0.106059  0.867732  0.540936  1
  Zr  Zr173  1  0.056294  0.018540  0.560501  1
  Zr  Zr174  1  0.004615  0.170688  0.579419  1
  Zr  Zr175  1  0.386978  0.686827  0.560443  1
  Zr  Zr176  1  0.334198  0.838139  0.579242  1
  Zr  Zr177  1  0.772773  0.700878  0.540351  1
  Zr  Zr178  1  0.721970  0.852459  0.560558  1
  Zr  Zr179  1  0.668729  1.005512  0.579823  1
  Zr  Zr180  1  0.000486  0.671255  0.578735  1
  Zr  Zr181  1  0.461764  0.581705  0.604255  1
  Zr  Zr182  1  0.990120  0.379866  0.668819  1
  Zr  Zr183  1  0.077179  0.567514  0.623045  1
  Zr  Zr184  1  0.462330  0.080179  0.605158  1
  Zr  Zr185  1  0.413945  0.233901  0.624222  1
  Zr  Zr186  1  0.358424  0.380195  0.642690  1
  Zr  Zr187  1  0.794760  0.245485  0.601002  1
  Zr  Zr188  1  0.744499  0.402599  0.623215  1
  Zr  Zr189  1  0.689142  0.548485  0.641754  1
  Zr  Zr190  1  0.128534  0.914610  0.604882  1
  Zr  Zr191  1  0.079874  0.066692  0.623321  1
  Zr  Zr192  1  0.027750  0.214981  0.642325  1
  Zr  Zr193  1  0.409836  0.734344  0.623363  1
  Zr  Zr194  1  0.354436  0.882344  0.641933  1
  Zr  Zr195  1  0.795494  0.747631  0.604454  1
  Zr  Zr196  1  0.744055  0.900992  0.623286  1
  Zr  Zr197  1  0.689549  0.051177  0.642867  1
  Zr  Zr198  1  0.021470  0.715003  0.641400  1
  Zr  Zr199  1  0.296054  0.497581  0.605395  1
  Zr  Zr200  1  0.823679  0.293987  0.661821  1
  Zr  Zr201  1  0.913315  0.483243  0.624514  1
  Zr  Zr202  1  0.296071  0.997348  0.603644  1
  Zr  Zr203  1  0.245624  0.150964  0.622488  1
  Zr  Zr204  1  0.188974  0.300036  0.641313  1
  Zr  Zr205  1  0.627500  0.161866  0.600899  1
  Zr  Zr206  1  0.578935  0.319238  0.622032  1
  Zr  Zr207  1  0.521989  0.465520  0.642053  1
  Zr  Zr208  1  0.961632  0.831493  0.603899  1
  Zr  Zr209  1  0.909640  0.984917  0.623138  1
  Zr  Zr210  1  0.860466  0.132836  0.641494  1
  Zr  Zr211  1  0.244520  0.650306  0.624245  1
  Zr  Zr212  1  0.188522  0.798017  0.642296  1
  Zr  Zr213  1  0.628659  0.665110  0.605002  1
  Zr  Zr214  1  0.577279  0.817413  0.624032  1
  Zr  Zr215  1  0.523974  0.964790  0.642537  1
  Zr  Zr216  1  0.856268  0.631124  0.642649  1
  Zr  Zr217  1  0.328140  0.548930  0.668252  1
  Zr  Zr218  1  0.831423  0.331551  0.722495  1
  Zr  Zr219  1  0.941552  0.530273  0.687311  1
  Zr  Zr220  1  0.326980  0.049518  0.666660  1
  Zr  Zr221  1  0.271322  0.198398  0.685446  1
  Zr  Zr222  1  0.217435  0.345568  0.702131  1
  Zr  Zr223  1  0.657688  0.212213  0.660958  1
  Zr  Zr224  1  0.610717  0.364238  0.685987  1
  Zr  Zr225  1  0.549115  0.512930  0.702776  1
  Zr  Zr226  1  0.994258  0.884071  0.666967  1
  Zr  Zr227  1  0.933844  0.032615  0.686234  1
  Zr  Zr228  1  0.880913  0.183205  0.703435  1
  Zr  Zr229  1  0.273486  0.697352  0.686842  1
  Zr  Zr230  1  0.215858  0.846873  0.702325  1
  Zr  Zr231  1  0.662377  0.716755  0.667775  1
  Zr  Zr232  1  0.606519  0.863864  0.686922  1
  Zr  Zr233  1  0.549809  0.013579  0.702805  1
  Zr  Zr234  1  0.882758  0.680309  0.702582  1
  Zr  Zr235  1  0.160452  0.464564  0.666637  1
  Zr  Zr236  1  0.663531  0.248221  0.722577  1
  Zr  Zr237  1  0.772520  0.449398  0.686664  1
  Zr  Zr238  1  0.159706  0.967235  0.667934  1
  Zr  Zr239  1  0.104813  0.113597  0.686536  1
  Zr  Zr240  1  0.050329  0.262344  0.704127  1
  Zr  Zr241  1  0.491991  0.132605  0.668507  1
  Zr  Zr242  1  0.445486  0.279019  0.688111  1
  Zr  Zr243  1  0.385550  0.427838  0.702830  1
  Zr  Zr244  1  0.828671  0.800274  0.667155  1
  Zr  Zr245  1  0.771251  0.947984  0.686042  1
  Zr  Zr246  1  0.709610  0.103343  0.703946  1
  Zr  Zr247  1  0.105629  0.614513  0.685833  1
  Zr  Zr248  1  0.049344  0.763470  0.701729  1
  Zr  Zr249  1  0.495130  0.633067  0.667231  1
  Zr  Zr250  1  0.439080  0.781158  0.686095  1
  Zr  Zr251  1  0.382753  0.930286  0.702159  1
  Zr  Zr252  1  0.716472  0.596365  0.702299  1
