# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.32031318
_cell_length_b   14.31220550
_cell_length_c   49.40060303
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr180
_cell_volume   10074.1619173
_cell_formula_units_Z   180
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  0.140280  0.474252  0.328215  1
  Zr  Zr2  1  0.477487  0.143486  0.328924  1
  Zr  Zr3  1  0.445695  0.445706  0.358026  1
  Zr  Zr4  1  0.809510  0.811471  0.328924  1
  Zr  Zr5  1  0.778648  0.112625  0.358003  1
  Zr  Zr6  1  0.842705  0.513416  0.304120  1
  Zr  Zr7  1  0.111729  0.779671  0.358027  1
  Zr  Zr8  1  0.179361  0.176767  0.304122  1
  Zr  Zr9  1  0.510221  0.844279  0.303430  1
  Zr  Zr10  1  0.913519  0.247453  0.386130  1
  Zr  Zr11  1  0.344302  0.010749  0.303403  1
  Zr  Zr12  1  0.313331  0.309694  0.329304  1
  Zr  Zr13  1  0.676693  0.678364  0.303403  1
  Zr  Zr14  1  0.643521  0.977498  0.328900  1
  Zr  Zr15  1  0.611682  0.278857  0.358044  1
  Zr  Zr16  1  0.975713  0.647314  0.329305  1
  Zr  Zr17  1  0.944883  0.945666  0.358044  1
  Zr  Zr18  1  0.277402  0.611378  0.357806  1
  Zr  Zr19  1  0.110631  0.278993  0.357401  1
  Zr  Zr20  1  0.444950  0.945398  0.358076  1
  Zr  Zr21  1  0.511418  0.344883  0.303236  1
  Zr  Zr22  1  0.778719  0.612464  0.358122  1
  Zr  Zr23  1  0.844769  0.012640  0.303335  1
  Zr  Zr24  1  0.810831  0.310785  0.329166  1
  Zr  Zr25  1  0.175706  0.675919  0.303459  1
  Zr  Zr26  1  0.142982  0.978632  0.328920  1
  Zr  Zr27  1  0.476115  0.643198  0.328847  1
  Zr  Zr28  1  0.945027  0.444581  0.357390  1
  Zr  Zr29  1  0.278492  0.112688  0.358122  1
  Zr  Zr30  1  0.341865  0.509768  0.303457  1
  Zr  Zr31  1  0.611426  0.778924  0.358076  1
  Zr  Zr32  1  0.678564  0.178820  0.303334  1
  Zr  Zr33  1  0.644649  0.476964  0.328919  1
  Zr  Zr34  1  0.010823  0.845482  0.303236  1
  Zr  Zr35  1  0.976814  0.144834  0.329166  1
  Zr  Zr36  1  0.309217  0.810093  0.328847  1
  Zr  Zr37  1  0.050267  0.384179  0.413119  1
  Zr  Zr38  1  0.384011  0.051211  0.413593  1
  Zr  Zr39  1  0.353128  0.353954  0.441070  1
  Zr  Zr40  1  0.717301  0.717922  0.413592  1
  Zr  Zr41  1  0.686410  0.020293  0.441312  1
  Zr  Zr42  1  0.748535  0.414971  0.385240  1
  Zr  Zr43  1  0.020072  0.687007  0.441069  1
  Zr  Zr44  1  0.081039  0.082468  0.385242  1
  Zr  Zr45  1  0.414110  0.748044  0.385234  1
  Zr  Zr46  1  0.822616  0.156471  0.469182  1
  Zr  Zr47  1  0.247805  0.915366  0.385336  1
  Zr  Zr48  1  0.217300  0.218072  0.413492  1
  Zr  Zr49  1  0.581434  0.581738  0.385335  1
  Zr  Zr50  1  0.550397  0.884308  0.413580  1
  Zr  Zr51  1  0.519934  0.187187  0.441305  1
  Zr  Zr52  1  0.884163  0.551205  0.413489  1
  Zr  Zr53  1  0.853305  0.853816  0.441306  1
  Zr  Zr54  1  0.186219  0.520100  0.440820  1
  Zr  Zr55  1  0.020004  0.187036  0.441310  1
  Zr  Zr56  1  0.353016  0.853672  0.441110  1
  Zr  Zr57  1  0.415141  0.248383  0.385551  1
  Zr  Zr58  1  0.686867  0.520451  0.441159  1
  Zr  Zr59  1  0.747616  0.915242  0.385437  1
  Zr  Zr60  1  0.716884  0.217745  0.413617  1
  Zr  Zr61  1  0.080671  0.580943  0.384796  1
  Zr  Zr62  1  0.050728  0.884947  0.413552  1
  Zr  Zr63  1  0.383687  0.550845  0.413308  1
  Zr  Zr64  1  0.853154  0.353884  0.441310  1
  Zr  Zr65  1  0.186572  0.020746  0.441160  1
  Zr  Zr66  1  0.247013  0.414607  0.384797  1
  Zr  Zr67  1  0.519793  0.686896  0.441109  1
  Zr  Zr68  1  0.581306  0.081550  0.385437  1
  Zr  Zr69  1  0.551034  0.384641  0.413551  1
  Zr  Zr70  1  0.914448  0.749079  0.385551  1
  Zr  Zr71  1  0.883832  0.050797  0.413618  1
  Zr  Zr72  1  0.216931  0.717598  0.413308  1
  Zr  Zr73  1  0.958626  0.292452  0.497018  1
  Zr  Zr74  1  0.291848  0.959361  0.496891  1
  Zr  Zr75  1  0.261305  0.262104  0.524777  1
  Zr  Zr76  1  0.625536  0.625672  0.496890  1
  Zr  Zr77  1  0.594678  0.928476  0.524920  1
  Zr  Zr78  1  0.656028  0.323216  0.469227  1
  Zr  Zr79  1  0.928307  0.595099  0.524776  1
  Zr  Zr80  1  0.989361  0.989884  0.469227  1
  Zr  Zr81  1  0.322338  0.656192  0.468901  1
  Zr  Zr82  1  0.730800  0.064573  0.552801  1
  Zr  Zr83  1  0.155906  0.823190  0.469041  1
  Zr  Zr84  1  0.125316  0.126056  0.496979  1
  Zr  Zr85  1  0.489337  0.489761  0.469040  1
  Zr  Zr86  1  0.458486  0.792311  0.496829  1
  Zr  Zr87  1  0.428056  0.095444  0.524877  1
  Zr  Zr88  1  0.792230  0.459140  0.496978  1
  Zr  Zr89  1  0.761646  0.761852  0.524877  1
  Zr  Zr90  1  0.094597  0.428392  0.524708  1
  Zr  Zr91  1  0.928056  0.095226  0.524889  1
  Zr  Zr92  1  0.261098  0.761710  0.524579  1
  Zr  Zr93  1  0.322617  0.156790  0.469154  1
  Zr  Zr94  1  0.594896  0.428490  0.524808  1
  Zr  Zr95  1  0.655951  0.823048  0.469225  1
  Zr  Zr96  1  0.625334  0.125882  0.497064  1
  Zr  Zr97  1  0.989401  0.489640  0.469017  1
  Zr  Zr98  1  0.958844  0.792522  0.497009  1
  Zr  Zr99  1  0.291812  0.459069  0.496785  1
  Zr  Zr100  1  0.761427  0.261855  0.524889  1
  Zr  Zr101  1  0.094694  0.928694  0.524808  1
  Zr  Zr102  1  0.155787  0.323256  0.469018  1
  Zr  Zr103  1  0.427912  0.594895  0.524578  1
  Zr  Zr104  1  0.489195  0.989805  0.469225  1
  Zr  Zr105  1  0.458697  0.292671  0.497010  1
  Zr  Zr106  1  0.822936  0.656468  0.469152  1
  Zr  Zr107  1  0.792055  0.959161  0.497064  1
  Zr  Zr108  1  0.125244  0.625636  0.496784  1
  Zr  Zr109  1  0.866691  0.200433  0.580577  1
  Zr  Zr110  1  0.199925  0.867419  0.580290  1
  Zr  Zr111  1  0.169354  0.170377  0.608614  1
  Zr  Zr112  1  0.533677  0.533663  0.580289  1
  Zr  Zr113  1  0.502485  0.836203  0.607695  1
  Zr  Zr114  1  0.564232  0.231368  0.552895  1
  Zr  Zr115  1  0.836662  0.503067  0.608613  1
  Zr  Zr116  1  0.897595  0.898004  0.552894  1
  Zr  Zr117  1  0.230533  0.564303  0.552550  1
  Zr  Zr118  1  0.638232  0.971912  0.636907  1
  Zr  Zr119  1  0.064212  0.731257  0.552724  1
  Zr  Zr120  1  0.033536  0.034033  0.580577  1
  Zr  Zr121  1  0.397487  0.397983  0.552724  1
  Zr  Zr122  1  0.366313  0.700053  0.580032  1
  Zr  Zr123  1  0.335804  0.003886  0.608261  1
  Zr  Zr124  1  0.700290  0.367278  0.580578  1
  Zr  Zr125  1  0.670174  0.669511  0.608256  1
  Zr  Zr126  1  0.002619  0.336334  0.608669  1
  Zr  Zr127  1  0.835851  0.003380  0.608713  1
  Zr  Zr128  1  0.169402  0.669876  0.608466  1
  Zr  Zr129  1  0.230606  0.065029  0.552680  1
  Zr  Zr130  1  0.503355  0.337188  0.608792  1
  Zr  Zr131  1  0.564237  0.730873  0.552475  1
  Zr  Zr132  1  0.533553  0.033899  0.580644  1
  Zr  Zr133  1  0.897527  0.397740  0.552783  1
  Zr  Zr134  1  0.867380  0.700529  0.580464  1
  Zr  Zr135  1  0.199908  0.367230  0.580379  1
  Zr  Zr136  1  0.669659  0.169572  0.608714  1
  Zr  Zr137  1  0.003466  0.837076  0.608791  1
  Zr  Zr138  1  0.063972  0.231297  0.552783  1
  Zr  Zr139  1  0.336156  0.503121  0.608467  1
  Zr  Zr140  1  0.397105  0.898007  0.552477  1
  Zr  Zr141  1  0.366792  0.201118  0.580466  1
  Zr  Zr142  1  0.731259  0.564372  0.552677  1
  Zr  Zr143  1  0.700157  0.867292  0.580644  1
  Zr  Zr144  1  0.033492  0.533645  0.580379  1
  Zr  Zr145  1  0.773642  0.107318  0.665246  1
  Zr  Zr146  1  0.108922  0.775861  0.665354  1
  Zr  Zr147  1  0.074625  0.073125  0.690745  1
  Zr  Zr148  1  0.442183  0.442609  0.665356  1
  Zr  Zr149  1  0.405859  0.739443  0.690759  1
  Zr  Zr150  1  0.472495  0.140560  0.635901  1
  Zr  Zr151  1  0.739538  0.408224  0.690746  1
  Zr  Zr152  1  0.806883  0.806173  0.635899  1
  Zr  Zr153  1  0.138775  0.472453  0.635861  1
  Zr  Zr154  1  0.538751  0.872282  0.715644  1
  Zr  Zr155  1  0.973449  0.639638  0.635964  1
  Zr  Zr156  1  0.940074  0.941315  0.665273  1
  Zr  Zr157  1  0.305961  0.307126  0.635966  1
  Zr  Zr158  1  0.273689  0.607373  0.664653  1
  Zr  Zr159  1  0.246564  0.908235  0.691120  1
  Zr  Zr160  1  0.607638  0.273763  0.665274  1
  Zr  Zr161  1  0.574651  0.580168  0.691123  1
  Zr  Zr162  1  0.906618  0.240210  0.690757  1
  Zr  Zr163  1  0.738741  0.904510  0.691736  1
  Zr  Zr164  1  0.074149  0.573976  0.690638  1
  Zr  Zr165  1  0.139982  0.972935  0.636221  1
  Zr  Zr166  1  0.406556  0.242638  0.690632  1
  Zr  Zr167  1  0.471990  0.638859  0.635420  1
  Zr  Zr168  1  0.439450  0.941631  0.663333  1
  Zr  Zr169  1  0.805437  0.306087  0.636170  1
  Zr  Zr170  1  0.775675  0.607628  0.664863  1
  Zr  Zr171  1  0.107288  0.274543  0.665150  1
  Zr  Zr172  1  0.570932  0.072360  0.691738  1
  Zr  Zr173  1  0.909033  0.740154  0.690632  1
  Zr  Zr174  1  0.972409  0.139115  0.636170  1
  Zr  Zr175  1  0.240378  0.407750  0.690638  1
  Zr  Zr176  1  0.305183  0.805672  0.635421  1
  Zr  Zr177  1  0.273959  0.109340  0.664865  1
  Zr  Zr178  1  0.639256  0.473665  0.636223  1
  Zr  Zr179  1  0.607969  0.773097  0.663319  1
  Zr  Zr180  1  0.940873  0.440958  0.665149  1
