# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.37065607
_cell_length_b   16.36755012
_cell_length_c   49.50878081
_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   12622.1796933
_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  0.992212  0.159463  0.289573  1
  Zr  Zr2  1  0.325864  0.826260  0.289649  1
  Zr  Zr3  1  0.244679  0.078901  0.334596  1
  Zr  Zr4  1  0.620718  0.119737  0.311944  1
  Zr  Zr5  1  0.953732  0.784838  0.311392  1
  Zr  Zr6  1  0.282988  0.454195  0.310755  1
  Zr  Zr7  1  0.658403  0.492409  0.289573  1
  Zr  Zr8  1  0.577592  0.745054  0.334596  1
  Zr  Zr9  1  0.028946  0.533173  0.270074  1
  Zr  Zr10  1  0.825646  0.325833  0.289608  1
  Zr  Zr11  1  0.159554  0.992914  0.289610  1
  Zr  Zr12  1  0.078506  0.244687  0.334561  1
  Zr  Zr13  1  0.453449  0.283646  0.310747  1
  Zr  Zr14  1  0.783886  0.950129  0.309873  1
  Zr  Zr15  1  0.117247  0.621630  0.311440  1
  Zr  Zr16  1  0.492482  0.659665  0.289534  1
  Zr  Zr17  1  0.531983  0.030149  0.271020  1
  Zr  Zr18  1  0.864637  0.697084  0.270099  1
  Zr  Zr19  1  0.014005  0.345108  0.279250  1
  Zr  Zr20  1  0.346086  0.014359  0.279252  1
  Zr  Zr21  1  0.265186  0.265489  0.321973  1
  Zr  Zr22  1  0.639317  0.306525  0.300653  1
  Zr  Zr23  1  0.971984  0.972626  0.300514  1
  Zr  Zr24  1  0.305947  0.639677  0.300607  1
  Zr  Zr25  1  0.678276  0.679784  0.279334  1
  Zr  Zr26  1  0.598749  0.931640  0.323338  1
  Zr  Zr27  1  0.931592  0.598692  0.323806  1
  Zr  Zr28  1  0.806340  0.138836  0.300575  1
  Zr  Zr29  1  0.140000  0.807367  0.300676  1
  Zr  Zr30  1  0.177912  0.178098  0.279996  1
  Zr  Zr31  1  0.431175  0.099999  0.323057  1
  Zr  Zr32  1  0.763997  0.765911  0.323154  1
  Zr  Zr33  1  0.099803  0.430936  0.322891  1
  Zr  Zr34  1  0.471325  0.472110  0.300525  1
  Zr  Zr35  1  0.512271  0.846978  0.279317  1
  Zr  Zr36  1  0.845639  0.512501  0.278684  1
  Zr  Zr37  1  0.872354  0.039333  0.355431  1
  Zr  Zr38  1  0.206330  0.706844  0.355858  1
  Zr  Zr39  1  0.127916  0.961437  0.400598  1
  Zr  Zr40  1  0.500463  0.001151  0.378966  1
  Zr  Zr41  1  0.833668  0.667476  0.379009  1
  Zr  Zr42  1  0.167329  0.333863  0.378445  1
  Zr  Zr43  1  0.539641  0.373128  0.355640  1
  Zr  Zr44  1  0.461107  0.628116  0.400466  1
  Zr  Zr45  1  0.913426  0.412624  0.333772  1
  Zr  Zr46  1  0.706680  0.207155  0.355963  1
  Zr  Zr47  1  0.039811  0.873173  0.355834  1
  Zr  Zr48  1  0.960893  0.127997  0.400452  1
  Zr  Zr49  1  0.333633  0.167757  0.378490  1
  Zr  Zr50  1  0.666911  0.833960  0.378733  1
  Zr  Zr51  1  0.000802  0.500576  0.378924  1
  Zr  Zr52  1  0.372671  0.539939  0.355663  1
  Zr  Zr53  1  0.412909  0.913884  0.333780  1
  Zr  Zr54  1  0.745651  0.579883  0.333802  1
  Zr  Zr55  1  0.892504  0.226458  0.344862  1
  Zr  Zr56  1  0.226584  0.893148  0.345016  1
  Zr  Zr57  1  0.147229  0.147518  0.389929  1
  Zr  Zr58  1  0.520142  0.187401  0.367116  1
  Zr  Zr59  1  0.852975  0.853864  0.366822  1
  Zr  Zr60  1  0.186774  0.520424  0.366979  1
  Zr  Zr61  1  0.559194  0.559295  0.344722  1
  Zr  Zr62  1  0.480481  0.814798  0.389756  1
  Zr  Zr63  1  0.814414  0.481210  0.389564  1
  Zr  Zr64  1  0.687410  0.019813  0.366989  1
  Zr  Zr65  1  0.020131  0.687465  0.367686  1
  Zr  Zr66  1  0.058979  0.059244  0.344790  1
  Zr  Zr67  1  0.314379  0.981164  0.389806  1
  Zr  Zr68  1  0.647457  0.647446  0.389723  1
  Zr  Zr69  1  0.980683  0.314507  0.389745  1
  Zr  Zr70  1  0.353092  0.353562  0.366199  1
  Zr  Zr71  1  0.392427  0.726773  0.344867  1
  Zr  Zr72  1  0.726505  0.393464  0.344858  1
  Zr  Zr73  1  0.755270  0.922212  0.422890  1
  Zr  Zr74  1  0.088908  0.588932  0.423083  1
  Zr  Zr75  1  0.010093  0.843828  0.467457  1
  Zr  Zr76  1  0.382746  0.883100  0.445362  1
  Zr  Zr77  1  0.716090  0.549566  0.445260  1
  Zr  Zr78  1  0.049167  0.216221  0.445306  1
  Zr  Zr79  1  0.421835  0.255798  0.422683  1
  Zr  Zr80  1  0.343352  0.510307  0.467252  1
  Zr  Zr81  1  0.794554  0.295043  0.400653  1
  Zr  Zr82  1  0.588851  0.089120  0.422936  1
  Zr  Zr83  1  0.921863  0.755872  0.423085  1
  Zr  Zr84  1  0.843447  0.010282  0.467329  1
  Zr  Zr85  1  0.216031  0.049588  0.445368  1
  Zr  Zr86  1  0.549249  0.716244  0.445274  1
  Zr  Zr87  1  0.882758  0.383107  0.445310  1
  Zr  Zr88  1  0.255435  0.422071  0.422657  1
  Zr  Zr89  1  0.294520  0.794830  0.400695  1
  Zr  Zr90  1  0.627828  0.461357  0.400521  1
  Zr  Zr91  1  0.775023  0.108420  0.411546  1
  Zr  Zr92  1  0.108393  0.775427  0.411798  1
  Zr  Zr93  1  0.029636  0.029934  0.456155  1
  Zr  Zr94  1  0.402282  0.069583  0.434306  1
  Zr  Zr95  1  0.735491  0.735957  0.434379  1
  Zr  Zr96  1  0.069247  0.402414  0.434284  1
  Zr  Zr97  1  0.441336  0.441688  0.411356  1
  Zr  Zr98  1  0.363066  0.696674  0.456237  1
  Zr  Zr99  1  0.696439  0.363430  0.456270  1
  Zr  Zr100  1  0.568934  0.902728  0.434361  1
  Zr  Zr101  1  0.902498  0.569301  0.434394  1
  Zr  Zr102  1  0.941396  0.941771  0.411475  1
  Zr  Zr103  1  0.196481  0.863441  0.456321  1
  Zr  Zr104  1  0.529615  0.529929  0.456131  1
  Zr  Zr105  1  0.863068  0.196648  0.456205  1
  Zr  Zr106  1  0.235614  0.235884  0.434202  1
  Zr  Zr107  1  0.274849  0.608591  0.411597  1
  Zr  Zr108  1  0.608341  0.275345  0.411648  1
  Zr  Zr109  1  0.637443  0.804495  0.489945  1
  Zr  Zr110  1  0.971036  0.471194  0.489987  1
  Zr  Zr111  1  0.892494  0.725973  0.534576  1
  Zr  Zr112  1  0.265005  0.765344  0.511950  1
  Zr  Zr113  1  0.598248  0.431918  0.511848  1
  Zr  Zr114  1  0.931634  0.098408  0.511840  1
  Zr  Zr115  1  0.304225  0.137829  0.489921  1
  Zr  Zr116  1  0.225664  0.392544  0.534348  1
  Zr  Zr117  1  0.676932  0.177084  0.467367  1
  Zr  Zr118  1  0.470896  0.971317  0.489991  1
  Zr  Zr119  1  0.804283  0.637807  0.489982  1
  Zr  Zr120  1  0.725599  0.892641  0.534464  1
  Zr  Zr121  1  0.098306  0.931896  0.511909  1
  Zr  Zr122  1  0.431495  0.598531  0.511843  1
  Zr  Zr123  1  0.765087  0.265230  0.511885  1
  Zr  Zr124  1  0.137526  0.304381  0.489881  1
  Zr  Zr125  1  0.176867  0.677181  0.467482  1
  Zr  Zr126  1  0.510037  0.343752  0.467254  1
  Zr  Zr127  1  0.657174  0.990854  0.478711  1
  Zr  Zr128  1  0.990641  0.657555  0.478842  1
  Zr  Zr129  1  0.911971  0.912139  0.523189  1
  Zr  Zr130  1  0.284697  0.951603  0.500958  1
  Zr  Zr131  1  0.617867  0.618110  0.500876  1
  Zr  Zr132  1  0.951242  0.284867  0.500910  1
  Zr  Zr133  1  0.323804  0.324036  0.478530  1
  Zr  Zr134  1  0.245240  0.578998  0.523149  1
  Zr  Zr135  1  0.578762  0.245591  0.523065  1
  Zr  Zr136  1  0.451289  0.784858  0.500920  1
  Zr  Zr137  1  0.784664  0.451615  0.500954  1
  Zr  Zr138  1  0.823769  0.824134  0.478765  1
  Zr  Zr139  1  0.078727  0.745689  0.523301  1
  Zr  Zr140  1  0.411890  0.412170  0.522988  1
  Zr  Zr141  1  0.745357  0.078871  0.523120  1
  Zr  Zr142  1  0.117834  0.118122  0.500872  1
  Zr  Zr143  1  0.157291  0.490727  0.478681  1
  Zr  Zr144  1  0.490560  0.157586  0.478641  1
  Zr  Zr145  1  0.519773  0.686618  0.556520  1
  Zr  Zr146  1  0.853282  0.353481  0.556557  1
  Zr  Zr147  1  0.774703  0.608368  0.601310  1
  Zr  Zr148  1  0.147096  0.647654  0.579173  1
  Zr  Zr149  1  0.480668  0.313854  0.578745  1
  Zr  Zr150  1  0.813679  0.980605  0.578894  1
  Zr  Zr151  1  0.186500  0.020137  0.556462  1
  Zr  Zr152  1  0.108011  0.274896  0.601136  1
  Zr  Zr153  1  0.559084  0.059443  0.534502  1
  Zr  Zr154  1  0.353363  0.853504  0.556524  1
  Zr  Zr155  1  0.686440  0.520159  0.556570  1
  Zr  Zr156  1  0.607977  0.774682  0.601178  1
  Zr  Zr157  1  0.980695  0.813927  0.579147  1
  Zr  Zr158  1  0.313623  0.480793  0.578748  1
  Zr  Zr159  1  0.647261  0.147514  0.578940  1
  Zr  Zr160  1  0.019785  0.186626  0.556469  1
  Zr  Zr161  1  0.059178  0.559418  0.534578  1
  Zr  Zr162  1  0.392438  0.225898  0.534374  1
  Zr  Zr163  1  0.539463  0.873077  0.545625  1
  Zr  Zr164  1  0.872916  0.539796  0.545700  1
  Zr  Zr165  1  0.794190  0.794380  0.590182  1
  Zr  Zr166  1  0.166917  0.833841  0.567628  1
  Zr  Zr167  1  0.500033  0.500424  0.567437  1
  Zr  Zr168  1  0.833597  0.166997  0.567470  1
  Zr  Zr169  1  0.206050  0.206284  0.545509  1
  Zr  Zr170  1  0.127681  0.461134  0.590234  1
  Zr  Zr171  1  0.461135  0.127955  0.590356  1
  Zr  Zr172  1  0.333284  0.667311  0.567547  1
  Zr  Zr173  1  0.667040  0.333768  0.567452  1
  Zr  Zr174  1  0.706092  0.706295  0.545561  1
  Zr  Zr175  1  0.961195  0.628037  0.590474  1
  Zr  Zr176  1  0.294138  0.294298  0.590033  1
  Zr  Zr177  1  0.627508  0.961305  0.590285  1
  Zr  Zr178  1  1.000249  1.000142  0.567525  1
  Zr  Zr179  1  0.039464  0.373051  0.545593  1
  Zr  Zr180  1  0.372895  0.039792  0.545676  1
  Zr  Zr181  1  0.401728  0.569150  0.622907  1
  Zr  Zr182  1  0.735620  0.235765  0.623098  1
  Zr  Zr183  1  0.656880  0.489842  0.668028  1
  Zr  Zr184  1  0.029860  0.529786  0.646168  1
  Zr  Zr185  1  0.362720  0.196552  0.645997  1
  Zr  Zr186  1  0.695851  0.862570  0.645868  1
  Zr  Zr187  1  0.068898  0.901968  0.623341  1
  Zr  Zr188  1  0.989622  0.155841  0.668050  1
  Zr  Zr189  1  0.441638  0.941728  0.601378  1
  Zr  Zr190  1  0.235202  0.735862  0.623385  1
  Zr  Zr191  1  0.568863  0.402249  0.622822  1
  Zr  Zr192  1  0.489104  0.657101  0.668059  1
  Zr  Zr193  1  0.862890  0.696597  0.646190  1
  Zr  Zr194  1  0.196201  0.362882  0.645972  1
  Zr  Zr195  1  0.530177  0.030392  0.646399  1
  Zr  Zr196  1  0.902068  0.068574  0.622864  1
  Zr  Zr197  1  0.941424  0.441609  0.601364  1
  Zr  Zr198  1  0.274615  0.108288  0.601232  1
  Zr  Zr199  1  0.421848  0.755218  0.612086  1
  Zr  Zr200  1  0.755074  0.422280  0.612108  1
  Zr  Zr201  1  0.676025  0.676261  0.656972  1
  Zr  Zr202  1  0.049439  0.716163  0.635631  1
  Zr  Zr203  1  0.382400  0.382260  0.634144  1
  Zr  Zr204  1  0.715121  0.049912  0.634841  1
  Zr  Zr205  1  0.088152  0.088561  0.612024  1
  Zr  Zr206  1  0.010104  0.342952  0.656964  1
  Zr  Zr207  1  0.343552  0.010481  0.657041  1
  Zr  Zr208  1  0.215757  0.549302  0.634851  1
  Zr  Zr209  1  0.549556  0.215861  0.635008  1
  Zr  Zr210  1  0.588117  0.588515  0.612266  1
  Zr  Zr211  1  0.843337  0.510430  0.657109  1
  Zr  Zr212  1  0.175947  0.176578  0.656815  1
  Zr  Zr213  1  0.510027  0.843267  0.656969  1
  Zr  Zr214  1  0.882389  0.882324  0.634714  1
  Zr  Zr215  1  0.922050  0.254928  0.612074  1
  Zr  Zr216  1  0.255302  0.922207  0.611901  1
  Zr  Zr217  1  0.285284  0.448095  0.690391  1
  Zr  Zr218  1  0.618645  0.119596  0.691958  1
  Zr  Zr219  1  0.537894  0.372641  0.731732  1
  Zr  Zr220  1  0.910049  0.410060  0.712297  1
  Zr  Zr221  1  0.242977  0.076811  0.712220  1
  Zr  Zr222  1  0.576885  0.743892  0.712222  1
  Zr  Zr223  1  0.949081  0.786079  0.691084  1
  Zr  Zr224  1  0.870548  0.039576  0.730811  1
  Zr  Zr225  1  0.324025  0.825038  0.667270  1
  Zr  Zr226  1  0.119543  0.615530  0.691075  1
  Zr  Zr227  1  0.448799  0.284887  0.690438  1
  Zr  Zr228  1  0.373585  0.536552  0.731756  1
  Zr  Zr229  1  0.744128  0.577316  0.712257  1
  Zr  Zr230  1  0.076667  0.243465  0.712182  1
  Zr  Zr231  1  0.410319  0.910263  0.712258  1
  Zr  Zr232  1  0.781812  0.949988  0.689886  1
  Zr  Zr233  1  0.824939  0.324671  0.667235  1
  Zr  Zr234  1  0.157852  0.990824  0.667234  1
  Zr  Zr235  1  0.302728  0.638789  0.678939  1
  Zr  Zr236  1  0.638533  0.303814  0.678676  1
  Zr  Zr237  1  0.556892  0.557224  0.723146  1
  Zr  Zr238  1  0.931206  0.597615  0.701305  1
  Zr  Zr239  1  0.262531  0.262358  0.701155  1
  Zr  Zr240  1  0.596191  0.930889  0.701256  1
  Zr  Zr241  1  0.971356  0.969726  0.678773  1
  Zr  Zr242  1  0.890259  0.222747  0.722514  1
  Zr  Zr243  1  0.224619  0.891628  0.721834  1
  Zr  Zr244  1  0.096584  0.430048  0.701224  1
  Zr  Zr245  1  0.430547  0.097099  0.701317  1
  Zr  Zr246  1  0.470938  0.471033  0.678024  1
  Zr  Zr247  1  0.724255  0.389942  0.722496  1
  Zr  Zr248  1  0.056445  0.055366  0.722579  1
  Zr  Zr249  1  0.388526  0.724617  0.722581  1
  Zr  Zr250  1  0.763214  0.763201  0.701178  1
  Zr  Zr251  1  0.803782  0.138085  0.678493  1
  Zr  Zr252  1  0.137345  0.804236  0.679857  1
