# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   23.13090461
_cell_length_b   16.76141625
_cell_length_c   47.08688611
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   74.57617164
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr324
_cell_volume   17598.41369
_cell_formula_units_Z   324
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  0.413659  0.666662  0.287909  1
  Zr  Zr2  1  0.913659  0.666662  0.287909  1
  Zr  Zr3  1  0.050522  0.656790  0.301497  1
  Zr  Zr4  1  0.246992  0.333328  0.287909  1
  Zr  Zr5  1  0.187253  0.643766  0.316540  1
  Zr  Zr6  1  0.383856  0.323456  0.301497  1
  Zr  Zr7  1  0.550522  0.656790  0.301497  1
  Zr  Zr8  1  0.746992  0.333328  0.287909  1
  Zr  Zr9  1  0.687253  0.643766  0.316540  1
  Zr  Zr10  1  0.883856  0.323456  0.301497  1
  Zr  Zr11  1  0.080325  0.999995  0.287909  1
  Zr  Zr12  1  0.020587  0.310433  0.316540  1
  Zr  Zr13  1  0.217189  0.990123  0.301497  1
  Zr  Zr14  1  0.353920  0.977100  0.316540  1
  Zr  Zr15  1  0.580325  0.999995  0.287909  1
  Zr  Zr16  1  0.520587  0.310433  0.316540  1
  Zr  Zr17  1  0.717189  0.990123  0.301497  1
  Zr  Zr18  1  0.853920  0.977100  0.316540  1
  Zr  Zr19  1  0.278358  0.468261  0.327402  1
  Zr  Zr20  1  0.778358  0.468261  0.327402  1
  Zr  Zr21  1  0.005028  0.493558  0.297292  1
  Zr  Zr22  1  0.111691  0.134927  0.327402  1
  Zr  Zr23  1  0.141892  0.479761  0.311778  1
  Zr  Zr24  1  0.338362  0.160225  0.297292  1
  Zr  Zr25  1  0.505028  0.493558  0.297292  1
  Zr  Zr26  1  0.611691  0.134927  0.327402  1
  Zr  Zr27  1  0.641892  0.479761  0.311778  1
  Zr  Zr28  1  0.838362  0.160225  0.297292  1
  Zr  Zr29  1  0.945025  0.801594  0.327402  1
  Zr  Zr30  1  0.975225  0.146428  0.311778  1
  Zr  Zr31  1  0.171695  0.826892  0.297292  1
  Zr  Zr32  1  0.308558  0.813095  0.311778  1
  Zr  Zr33  1  0.445025  0.801594  0.327402  1
  Zr  Zr34  1  0.475225  0.146428  0.311778  1
  Zr  Zr35  1  0.671695  0.826892  0.297292  1
  Zr  Zr36  1  0.808558  0.813095  0.311778  1
  Zr  Zr37  1  0.323919  0.629435  0.332414  1
  Zr  Zr38  1  0.823919  0.629435  0.332414  1
  Zr  Zr39  1  0.961846  0.616429  0.349398  1
  Zr  Zr40  1  0.157252  0.296102  0.332414  1
  Zr  Zr41  1  0.099681  0.602177  0.364666  1
  Zr  Zr42  1  0.295180  0.283096  0.349398  1
  Zr  Zr43  1  0.461846  0.616429  0.349398  1
  Zr  Zr44  1  0.657252  0.296102  0.332414  1
  Zr  Zr45  1  0.599681  0.602177  0.364666  1
  Zr  Zr46  1  0.795180  0.283096  0.349398  1
  Zr  Zr47  1  0.990586  0.962769  0.332414  1
  Zr  Zr48  1  0.933014  0.268844  0.364666  1
  Zr  Zr49  1  0.128513  0.949762  0.349398  1
  Zr  Zr50  1  0.266347  0.935510  0.364666  1
  Zr  Zr51  1  0.490586  0.962769  0.332414  1
  Zr  Zr52  1  0.433014  0.268844  0.364666  1
  Zr  Zr53  1  0.628513  0.949762  0.349398  1
  Zr  Zr54  1  0.766347  0.935510  0.364666  1
  Zr  Zr55  1  0.190128  0.425951  0.375631  1
  Zr  Zr56  1  0.690128  0.425951  0.375631  1
  Zr  Zr57  1  0.915052  0.454518  0.343474  1
  Zr  Zr58  1  0.023462  0.092617  0.375631  1
  Zr  Zr59  1  0.052825  0.439804  0.359989  1
  Zr  Zr60  1  0.248385  0.121184  0.343474  1
  Zr  Zr61  1  0.415052  0.454518  0.343474  1
  Zr  Zr62  1  0.523462  0.092617  0.375631  1
  Zr  Zr63  1  0.552825  0.439804  0.359989  1
  Zr  Zr64  1  0.748385  0.121184  0.343474  1
  Zr  Zr65  1  0.856795  0.759284  0.375631  1
  Zr  Zr66  1  0.886158  0.106471  0.359989  1
  Zr  Zr67  1  0.081718  0.787851  0.343474  1
  Zr  Zr68  1  0.219491  0.773137  0.359989  1
  Zr  Zr69  1  0.356795  0.759284  0.375631  1
  Zr  Zr70  1  0.386158  0.106471  0.359989  1
  Zr  Zr71  1  0.581718  0.787851  0.343474  1
  Zr  Zr72  1  0.719491  0.773137  0.359989  1
  Zr  Zr73  1  0.236889  0.588072  0.380430  1
  Zr  Zr74  1  0.736889  0.588072  0.380430  1
  Zr  Zr75  1  0.873916  0.574554  0.396568  1
  Zr  Zr76  1  0.070223  0.254739  0.380430  1
  Zr  Zr77  1  0.011388  0.561070  0.412474  1
  Zr  Zr78  1  0.207250  0.241221  0.396568  1
  Zr  Zr79  1  0.373916  0.574554  0.396568  1
  Zr  Zr80  1  0.570223  0.254739  0.380430  1
  Zr  Zr81  1  0.511388  0.561070  0.412474  1
  Zr  Zr82  1  0.707250  0.241221  0.396568  1
  Zr  Zr83  1  0.903556  0.921405  0.380430  1
  Zr  Zr84  1  0.844721  0.227736  0.412474  1
  Zr  Zr85  1  0.040583  0.907888  0.396568  1
  Zr  Zr86  1  0.178055  0.894403  0.412474  1
  Zr  Zr87  1  0.403556  0.921405  0.380430  1
  Zr  Zr88  1  0.344721  0.227736  0.412474  1
  Zr  Zr89  1  0.540583  0.907888  0.396568  1
  Zr  Zr90  1  0.678055  0.894403  0.412474  1
  Zr  Zr91  1  0.102058  0.384720  0.423315  1
  Zr  Zr92  1  0.602058  0.384720  0.423315  1
  Zr  Zr93  1  0.827732  0.412447  0.391505  1
  Zr  Zr94  1  0.935391  0.051387  0.423315  1
  Zr  Zr95  1  0.964857  0.398506  0.407446  1
  Zr  Zr96  1  0.161066  0.079114  0.391505  1
  Zr  Zr97  1  0.327732  0.412447  0.391505  1
  Zr  Zr98  1  0.435391  0.051387  0.423315  1
  Zr  Zr99  1  0.464857  0.398506  0.407446  1
  Zr  Zr100  1  0.661066  0.079114  0.391505  1
  Zr  Zr101  1  0.768724  0.718054  0.423315  1
  Zr  Zr102  1  0.798190  0.065173  0.407446  1
  Zr  Zr103  1  0.994399  0.745780  0.391505  1
  Zr  Zr104  1  0.131523  0.731840  0.407446  1
  Zr  Zr105  1  0.268724  0.718054  0.423315  1
  Zr  Zr106  1  0.298190  0.065173  0.407446  1
  Zr  Zr107  1  0.494399  0.745780  0.391505  1
  Zr  Zr108  1  0.631523  0.731840  0.407446  1
  Zr  Zr109  1  0.148670  0.547232  0.428210  1
  Zr  Zr110  1  0.648670  0.547232  0.428210  1
  Zr  Zr111  1  0.785876  0.533459  0.444153  1
  Zr  Zr112  1  0.982004  0.213898  0.428210  1
  Zr  Zr113  1  0.923201  0.519770  0.460080  1
  Zr  Zr114  1  0.119210  0.200125  0.444153  1
  Zr  Zr115  1  0.285876  0.533459  0.444153  1
  Zr  Zr116  1  0.482004  0.213898  0.428210  1
  Zr  Zr117  1  0.423201  0.519770  0.460080  1
  Zr  Zr118  1  0.619210  0.200125  0.444153  1
  Zr  Zr119  1  0.815337  0.880565  0.428210  1
  Zr  Zr120  1  0.756535  0.186437  0.460080  1
  Zr  Zr121  1  0.952543  0.866792  0.444153  1
  Zr  Zr122  1  0.089868  0.853104  0.460080  1
  Zr  Zr123  1  0.315337  0.880565  0.428210  1
  Zr  Zr124  1  0.256535  0.186437  0.460080  1
  Zr  Zr125  1  0.452543  0.866792  0.444153  1
  Zr  Zr126  1  0.589868  0.853104  0.460080  1
  Zr  Zr127  1  0.013966  0.343609  0.471028  1
  Zr  Zr128  1  0.513966  0.343609  0.471028  1
  Zr  Zr129  1  0.739393  0.371103  0.439156  1
  Zr  Zr130  1  0.847299  0.010275  0.471028  1
  Zr  Zr131  1  0.876704  0.357424  0.455138  1
  Zr  Zr132  1  0.072727  0.037769  0.439156  1
  Zr  Zr133  1  0.239393  0.371103  0.439156  1
  Zr  Zr134  1  0.347299  0.010275  0.471028  1
  Zr  Zr135  1  0.376704  0.357424  0.455138  1
  Zr  Zr136  1  0.572727  0.037769  0.439156  1
  Zr  Zr137  1  0.680632  0.676942  0.471028  1
  Zr  Zr138  1  0.710037  0.024091  0.455138  1
  Zr  Zr139  1  0.906060  0.704436  0.439156  1
  Zr  Zr140  1  0.043370  0.690758  0.455138  1
  Zr  Zr141  1  0.180632  0.676942  0.471028  1
  Zr  Zr142  1  0.210037  0.024091  0.455138  1
  Zr  Zr143  1  0.406060  0.704436  0.439156  1
  Zr  Zr144  1  0.543370  0.690758  0.455138  1
  Zr  Zr145  1  0.060522  0.506042  0.475943  1
  Zr  Zr146  1  0.560522  0.506042  0.475943  1
  Zr  Zr147  1  0.697778  0.492283  0.491838  1
  Zr  Zr148  1  0.893855  0.172709  0.475943  1
  Zr  Zr149  1  0.835037  0.478618  0.507757  1
  Zr  Zr150  1  0.031111  0.158949  0.491838  1
  Zr  Zr151  1  0.197778  0.492283  0.491838  1
  Zr  Zr152  1  0.393855  0.172709  0.475943  1
  Zr  Zr153  1  0.335037  0.478618  0.507757  1
  Zr  Zr154  1  0.531111  0.158949  0.491838  1
  Zr  Zr155  1  0.727188  0.839376  0.475943  1
  Zr  Zr156  1  0.668370  0.145285  0.507757  1
  Zr  Zr157  1  0.864444  0.825616  0.491838  1
  Zr  Zr158  1  1.001703  0.811951  0.507757  1
  Zr  Zr159  1  0.227188  0.839376  0.475943  1
  Zr  Zr160  1  0.168370  0.145285  0.507757  1
  Zr  Zr161  1  0.364444  0.825616  0.491838  1
  Zr  Zr162  1  0.501703  0.811951  0.507757  1
  Zr  Zr163  1  0.925779  0.302464  0.518696  1
  Zr  Zr164  1  0.425779  0.302464  0.518696  1
  Zr  Zr165  1  0.651264  0.329888  0.486882  1
  Zr  Zr166  1  0.759112  0.969131  0.518696  1
  Zr  Zr167  1  0.788523  0.316224  0.502801  1
  Zr  Zr168  1  0.984597  0.996555  0.486882  1
  Zr  Zr169  1  0.151264  0.329888  0.486882  1
  Zr  Zr170  1  0.259112  0.969131  0.518696  1
  Zr  Zr171  1  0.288523  0.316224  0.502801  1
  Zr  Zr172  1  0.484597  0.996555  0.486882  1
  Zr  Zr173  1  0.592446  0.635797  0.518696  1
  Zr  Zr174  1  0.621856  0.982890  0.502801  1
  Zr  Zr175  1  0.817931  0.663222  0.486882  1
  Zr  Zr176  1  0.955190  0.649557  0.502801  1
  Zr  Zr177  1  0.092446  0.635797  0.518696  1
  Zr  Zr178  1  0.121856  0.982890  0.502801  1
  Zr  Zr179  1  0.317931  0.663222  0.486882  1
  Zr  Zr180  1  0.455190  0.649557  0.502801  1
  Zr  Zr181  1  0.972335  0.464898  0.523611  1
  Zr  Zr182  1  0.472335  0.464898  0.523611  1
  Zr  Zr183  1  0.609597  0.451082  0.539501  1
  Zr  Zr184  1  0.805668  0.131564  0.523611  1
  Zr  Zr185  1  0.746908  0.437404  0.555483  1
  Zr  Zr186  1  0.942931  0.117749  0.539501  1
  Zr  Zr187  1  0.109597  0.451082  0.539501  1
  Zr  Zr188  1  0.305668  0.131564  0.523611  1
  Zr  Zr189  1  0.246908  0.437404  0.555483  1
  Zr  Zr190  1  0.442931  0.117749  0.539501  1
  Zr  Zr191  1  0.639002  0.798231  0.523611  1
  Zr  Zr192  1  0.580241  0.104070  0.555483  1
  Zr  Zr193  1  0.776264  0.784415  0.539501  1
  Zr  Zr194  1  0.913574  0.770737  0.555483  1
  Zr  Zr195  1  0.139002  0.798231  0.523611  1
  Zr  Zr196  1  0.080241  0.104070  0.555483  1
  Zr  Zr197  1  0.276264  0.784415  0.539501  1
  Zr  Zr198  1  0.413574  0.770737  0.555483  1
  Zr  Zr199  1  0.837630  0.261275  0.566429  1
  Zr  Zr200  1  0.337630  0.261275  0.566429  1
  Zr  Zr201  1  0.563099  0.288736  0.534559  1
  Zr  Zr202  1  0.670964  0.927941  0.566429  1
  Zr  Zr203  1  0.700424  0.275047  0.550486  1
  Zr  Zr204  1  0.896433  0.955403  0.534559  1
  Zr  Zr205  1  0.063099  0.288736  0.534559  1
  Zr  Zr206  1  0.170964  0.927941  0.566429  1
  Zr  Zr207  1  0.200424  0.275047  0.550486  1
  Zr  Zr208  1  0.396433  0.955403  0.534559  1
  Zr  Zr209  1  0.504297  0.594608  0.566429  1
  Zr  Zr210  1  0.533758  0.941714  0.550486  1
  Zr  Zr211  1  0.729766  0.622069  0.534559  1
  Zr  Zr212  1  0.867091  0.608381  0.550486  1
  Zr  Zr213  1  0.004297  0.594608  0.566429  1
  Zr  Zr214  1  0.033758  0.941714  0.550486  1
  Zr  Zr215  1  0.229766  0.622069  0.534559  1
  Zr  Zr216  1  0.367091  0.608381  0.550486  1
  Zr  Zr217  1  0.884243  0.423786  0.571324  1
  Zr  Zr218  1  0.384243  0.423786  0.571324  1
  Zr  Zr219  1  0.521444  0.410000  0.587193  1
  Zr  Zr220  1  0.717576  0.090453  0.571324  1
  Zr  Zr221  1  0.658569  0.396059  0.603134  1
  Zr  Zr222  1  0.854777  0.076666  0.587193  1
  Zr  Zr223  1  0.021444  0.410000  0.587193  1
  Zr  Zr224  1  0.217576  0.090453  0.571324  1
  Zr  Zr225  1  0.158569  0.396059  0.603134  1
  Zr  Zr226  1  0.354777  0.076666  0.587193  1
  Zr  Zr227  1  0.550910  0.757119  0.571324  1
  Zr  Zr228  1  0.491902  0.062726  0.603134  1
  Zr  Zr229  1  0.688111  0.743333  0.587193  1
  Zr  Zr230  1  0.825235  0.729392  0.603134  1
  Zr  Zr231  1  0.050910  0.757119  0.571324  1
  Zr  Zr232  1  0.991902  0.062726  0.603134  1
  Zr  Zr233  1  0.188111  0.743333  0.587193  1
  Zr  Zr234  1  0.325235  0.729392  0.603134  1
  Zr  Zr235  1  0.749411  0.220434  0.614209  1
  Zr  Zr236  1  0.249411  0.220434  0.614209  1
  Zr  Zr237  1  0.474913  0.247437  0.582165  1
  Zr  Zr238  1  0.582745  0.887101  0.614209  1
  Zr  Zr239  1  0.612384  0.233952  0.598071  1
  Zr  Zr240  1  0.808246  0.914103  0.582165  1
  Zr  Zr241  1  0.974913  0.247437  0.582165  1
  Zr  Zr242  1  0.082745  0.887101  0.614209  1
  Zr  Zr243  1  0.112384  0.233952  0.598071  1
  Zr  Zr244  1  0.308246  0.914103  0.582165  1
  Zr  Zr245  1  0.416078  0.553768  0.614209  1
  Zr  Zr246  1  0.445718  0.900619  0.598071  1
  Zr  Zr247  1  0.641579  0.580770  0.582165  1
  Zr  Zr248  1  0.779051  0.567285  0.598071  1
  Zr  Zr249  1  0.916078  0.553768  0.614209  1
  Zr  Zr250  1  0.945718  0.900619  0.598071  1
  Zr  Zr251  1  0.141579  0.580770  0.582165  1
  Zr  Zr252  1  0.279051  0.567285  0.598071  1
  Zr  Zr253  1  0.796172  0.382556  0.619008  1
  Zr  Zr254  1  0.296172  0.382556  0.619008  1
  Zr  Zr255  1  0.433476  0.368702  0.634650  1
  Zr  Zr256  1  0.629506  0.049222  0.619008  1
  Zr  Zr257  1  0.571249  0.353989  0.651165  1
  Zr  Zr258  1  0.766810  0.035369  0.634650  1
  Zr  Zr259  1  0.933476  0.368702  0.634650  1
  Zr  Zr260  1  0.129506  0.049222  0.619008  1
  Zr  Zr261  1  0.071249  0.353989  0.651165  1
  Zr  Zr262  1  0.266810  0.035369  0.634650  1
  Zr  Zr263  1  0.462839  0.715889  0.619008  1
  Zr  Zr264  1  0.404582  0.020655  0.651165  1
  Zr  Zr265  1  0.600143  0.702036  0.634650  1
  Zr  Zr266  1  0.737916  0.687322  0.651165  1
  Zr  Zr267  1  0.962839  0.715889  0.619008  1
  Zr  Zr268  1  0.904582  0.020655  0.651165  1
  Zr  Zr269  1  0.100143  0.702036  0.634650  1
  Zr  Zr270  1  0.237916  0.687322  0.651165  1
  Zr  Zr271  1  0.662382  0.179071  0.662225  1
  Zr  Zr272  1  0.162382  0.179071  0.662225  1
  Zr  Zr273  1  0.386620  0.206329  0.629973  1
  Zr  Zr274  1  0.495715  0.845738  0.662225  1
  Zr  Zr275  1  0.524455  0.192077  0.645241  1
  Zr  Zr276  1  0.719954  0.872996  0.629973  1
  Zr  Zr277  1  0.886620  0.206329  0.629973  1
  Zr  Zr278  1  0.995715  0.845738  0.662225  1
  Zr  Zr279  1  0.024455  0.192077  0.645241  1
  Zr  Zr280  1  0.219954  0.872996  0.629973  1
  Zr  Zr281  1  0.329049  0.512404  0.662225  1
  Zr  Zr282  1  0.357788  0.858744  0.645241  1
  Zr  Zr283  1  0.553287  0.539663  0.629973  1
  Zr  Zr284  1  0.691121  0.525411  0.645241  1
  Zr  Zr285  1  0.829049  0.512404  0.662225  1
  Zr  Zr286  1  0.857788  0.858744  0.645241  1
  Zr  Zr287  1  0.053287  0.539663  0.629973  1
  Zr  Zr288  1  0.191121  0.525411  0.645241  1
  Zr  Zr289  1  0.707943  0.340246  0.667237  1
  Zr  Zr290  1  0.207943  0.340246  0.667237  1
  Zr  Zr291  1  0.344409  0.328745  0.682861  1
  Zr  Zr292  1  0.541276  0.006912  0.667237  1
  Zr  Zr293  1  0.481272  0.314948  0.697347  1
  Zr  Zr294  1  0.677742  0.995412  0.682861  1
  Zr  Zr295  1  0.844409  0.328745  0.682861  1
  Zr  Zr296  1  0.041276  0.006912  0.667237  1
  Zr  Zr297  1  0.981272  0.314948  0.697347  1
  Zr  Zr298  1  0.177742  0.995412  0.682861  1
  Zr  Zr299  1  0.374609  0.673579  0.667237  1
  Zr  Zr300  1  0.314606  0.981615  0.697347  1
  Zr  Zr301  1  0.511076  0.662078  0.682861  1
  Zr  Zr302  1  0.647939  0.648281  0.697347  1
  Zr  Zr303  1  0.874609  0.673579  0.667237  1
  Zr  Zr304  1  0.814606  0.981615  0.697347  1
  Zr  Zr305  1  0.011076  0.662078  0.682861  1
  Zr  Zr306  1  0.147939  0.648281  0.697347  1
  Zr  Zr307  1  0.572642  0.141845  0.706730  1
  Zr  Zr308  1  0.072642  0.141845  0.706730  1
  Zr  Zr309  1  0.299047  0.164740  0.678099  1
  Zr  Zr310  1  0.405976  0.808511  0.706730  1
  Zr  Zr311  1  0.435778  0.151717  0.693142  1
  Zr  Zr312  1  0.632381  0.831407  0.678099  1
  Zr  Zr313  1  0.799047  0.164740  0.678099  1
  Zr  Zr314  1  0.905976  0.808511  0.706730  1
  Zr  Zr315  1  0.935778  0.151717  0.693142  1
  Zr  Zr316  1  0.132381  0.831407  0.678099  1
  Zr  Zr317  1  0.239309  0.475178  0.706730  1
  Zr  Zr318  1  0.269112  0.818383  0.693142  1
  Zr  Zr319  1  0.465714  0.498073  0.678099  1
  Zr  Zr320  1  0.602445  0.485050  0.693142  1
  Zr  Zr321  1  0.739309  0.475178  0.706730  1
  Zr  Zr322  1  0.769112  0.818383  0.693142  1
  Zr  Zr323  1  0.965714  0.498073  0.678099  1
  Zr  Zr324  1  0.102445  0.485050  0.693142  1
