# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.44685083
_cell_length_b   11.44804211
_cell_length_c   47.24960267
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082952
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr126
_cell_volume   6160.74168934
_cell_formula_units_Z   126
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  0.831059  0.162957  0.344595  1
  Zr  Zr2  1  0.299248  0.954078  0.288069  1
  Zr  Zr3  1  0.255766  0.231795  0.303090  1
  Zr  Zr4  1  0.623507  0.631542  0.288758  1
  Zr  Zr5  1  0.572688  0.904166  0.303462  1
  Zr  Zr6  1  0.547186  0.188788  0.318244  1
  Zr  Zr7  1  0.899903  0.587188  0.303276  1
  Zr  Zr8  1  0.857523  0.878988  0.317965  1
  Zr  Zr9  1  0.183388  0.515187  0.320021  1
  Zr  Zr10  1  0.001696  0.333223  0.327083  1
  Zr  Zr11  1  0.377314  0.040322  0.343879  1
  Zr  Zr12  1  0.438145  0.431143  0.296111  1
  Zr  Zr13  1  0.710312  0.710447  0.344784  1
  Zr  Zr14  1  0.770781  0.102732  0.286298  1
  Zr  Zr15  1  0.722098  0.381984  0.309490  1
  Zr  Zr16  1  0.099370  0.769367  0.295993  1
  Zr  Zr17  1  0.050651  0.054095  0.309239  1
  Zr  Zr18  1  0.374116  0.705707  0.312178  1
  Zr  Zr19  1  0.761593  0.092064  0.415431  1
  Zr  Zr20  1  0.195656  0.864740  0.350436  1
  Zr  Zr21  1  0.151306  0.156895  0.366146  1
  Zr  Zr22  1  0.533659  0.527744  0.350677  1
  Zr  Zr23  1  0.473779  0.805534  0.367970  1
  Zr  Zr24  1  0.472671  0.136511  0.396163  1
  Zr  Zr25  1  0.824725  0.482289  0.366292  1
  Zr  Zr26  1  0.807113  0.806485  0.397581  1
  Zr  Zr27  1  0.106366  0.438027  0.384336  1
  Zr  Zr28  1  0.930765  0.262707  0.396915  1
  Zr  Zr29  1  0.290067  0.960393  0.407077  1
  Zr  Zr30  1  0.350596  0.336575  0.358100  1
  Zr  Zr31  1  0.629639  0.623141  0.407544  1
  Zr  Zr32  1  0.662033  -0.007169  0.361017  1
  Zr  Zr33  1  0.639575  0.298988  0.375357  1
  Zr  Zr34  1  0.004469  0.682181  0.358245  1
  Zr  Zr35  1  0.968116  0.971676  0.374992  1
  Zr  Zr36  1  0.287383  0.619440  0.375829  1
  Zr  Zr37  1  0.672582  0.005168  0.480663  1
  Zr  Zr38  1  0.103750  0.777460  0.414971  1
  Zr  Zr39  1  0.063711  0.071980  0.431836  1
  Zr  Zr40  1  0.446056  0.436599  0.414881  1
  Zr  Zr41  1  0.385972  0.718442  0.432657  1
  Zr  Zr42  1  0.387720  0.057462  0.462288  1
  Zr  Zr43  1  0.739300  0.394278  0.432071  1
  Zr  Zr44  1  0.727239  0.722719  0.463209  1
  Zr  Zr45  1  0.026299  0.358099  0.451801  1
  Zr  Zr46  1  0.856685  0.187545  0.470111  1
  Zr  Zr47  1  0.203361  0.876469  0.471336  1
  Zr  Zr48  1  0.254677  0.253913  0.423080  1
  Zr  Zr49  1  0.545276  0.537934  0.471385  1
  Zr  Zr50  1  0.571174  0.903565  0.424786  1
  Zr  Zr51  1  0.564723  0.229394  0.448693  1
  Zr  Zr52  1  0.921395  0.584720  0.423180  1
  Zr  Zr53  1  0.901796  0.898616  0.450532  1
  Zr  Zr54  1  0.204510  0.536393  0.441096  1
  Zr  Zr55  1  0.587285  0.921364  0.545858  1
  Zr  Zr56  1  0.020045  0.686413  0.480154  1
  Zr  Zr57  1  -0.004467  -0.006327  0.503315  1
  Zr  Zr58  1  0.357770  0.353221  0.479987  1
  Zr  Zr59  1  0.303086  0.635932  0.497610  1
  Zr  Zr60  1  0.304526  0.976047  0.527920  1
  Zr  Zr61  1  0.658526  0.322186  0.501717  1
  Zr  Zr62  1  0.644681  0.640644  0.527971  1
  Zr  Zr63  1  0.950912  0.284282  0.523448  1
  Zr  Zr64  1  0.774941  0.106092  0.537117  1
  Zr  Zr65  1  0.118468  0.790128  0.536728  1
  Zr  Zr66  1  0.165419  0.170985  0.488556  1
  Zr  Zr67  1  0.460159  0.453964  0.536525  1
  Zr  Zr68  1  0.485918  0.819381  0.489250  1
  Zr  Zr69  1  0.485857  0.151967  0.516671  1
  Zr  Zr70  1  0.837218  0.495808  0.488585  1
  Zr  Zr71  1  0.824299  0.822800  0.518493  1
  Zr  Zr72  1  0.123475  0.454778  0.507323  1
  Zr  Zr73  1  0.501960  0.836838  0.610209  1
  Zr  Zr74  1  0.935443  0.599494  0.545218  1
  Zr  Zr75  1  0.919883  0.920916  0.573738  1
  Zr  Zr76  1  0.270973  0.269864  0.545143  1
  Zr  Zr77  1  0.221629  0.554350  0.562666  1
  Zr  Zr78  1  0.216195  0.892173  0.593105  1
  Zr  Zr79  1  0.581507  0.244149  0.570134  1
  Zr  Zr80  1  0.560784  0.556150  0.593085  1
  Zr  Zr81  1  0.875968  0.208185  0.593467  1
  Zr  Zr82  1  0.687440  0.023838  0.603074  1
  Zr  Zr83  1  0.033295  0.702244  0.602040  1
  Zr  Zr84  1  0.088004  0.090877  0.556575  1
  Zr  Zr85  1  0.375461  0.369194  0.601479  1
  Zr  Zr86  1  0.402354  0.736749  0.553952  1
  Zr  Zr87  1  0.405621  0.075127  0.584530  1
  Zr  Zr88  1  0.754080  0.416591  0.555654  1
  Zr  Zr89  1  0.743661  0.741957  0.584622  1
  Zr  Zr90  1  0.047026  0.379987  0.575892  1
  Zr  Zr91  1  0.415243  0.749450  0.674694  1
  Zr  Zr92  1  0.851635  0.511117  0.610367  1
  Zr  Zr93  1  0.841161  0.841154  0.641568  1
  Zr  Zr94  1  0.182722  0.187685  0.610754  1
  Zr  Zr95  1  0.140763  0.474701  0.628641  1
  Zr  Zr96  1  0.129196  0.804400  0.658626  1
  Zr  Zr97  1  0.503773  0.171982  0.642129  1
  Zr  Zr98  1  0.473997  0.464163  0.658652  1
  Zr  Zr99  1  0.785335  0.126306  0.660018  1
  Zr  Zr100  1  0.598698  0.934265  0.667398  1
  Zr  Zr101  1  0.948575  0.603408  0.666802  1
  Zr  Zr102  1  0.012721  0.017665  0.628204  1
  Zr  Zr103  1  0.278108  0.288521  0.665396  1
  Zr  Zr104  1  0.319951  0.653109  0.618180  1
  Zr  Zr105  1  0.318246  0.988203  0.649058  1
  Zr  Zr106  1  0.671888  0.336748  0.622843  1
  Zr  Zr107  1  0.658243  0.656939  0.649655  1
  Zr  Zr108  1  0.976794  0.305888  0.650081  1
  Zr  Zr109  1  0.322709  0.653327  0.737240  1
  Zr  Zr110  1  0.765630  0.429663  0.675222  1
  Zr  Zr111  1  0.765425  0.755265  0.705633  1
  Zr  Zr112  1  0.117445  0.112798  0.680229  1
  Zr  Zr113  1  0.081165  0.403107  0.706567  1
  Zr  Zr114  1  0.049966  0.694447  0.721964  1
  Zr  Zr115  1  0.409946  0.097436  0.705808  1
  Zr  Zr116  1  0.359728  0.381249  0.722399  1
  Zr  Zr117  1  0.696418  0.031870  0.721988  1
  Zr  Zr118  1  0.510806  0.844345  0.729300  1
  Zr  Zr119  1  0.847991  0.509459  0.730665  1
  Zr  Zr120  1  0.945562  0.945657  0.697996  1
  Zr  Zr121  1  0.175211  0.178694  0.737696  1
  Zr  Zr122  1  0.237615  0.571931  0.681125  1
  Zr  Zr123  1  0.231342  0.901852  0.714874  1
  Zr  Zr124  1  0.603342  0.274975  0.700275  1
  Zr  Zr125  1  0.571881  0.565996  0.714256  1
  Zr  Zr126  1  0.892096  0.225177  0.716145  1
