# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49470260
_cell_length_b   15.81471378
_cell_length_c   49.96615469
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.20217890
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr126
_cell_volume   6707.56019902
_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  0.553514  0.225540  0.298163  1
  Zr  Zr2  1  0.597451  0.868555  0.339200  1
  Zr  Zr3  1  0.576518  0.547992  0.318379  1
  Zr  Zr4  1  0.886847  0.892207  0.298163  1
  Zr  Zr5  1  0.930784  0.535222  0.339200  1
  Zr  Zr6  1  0.220181  0.558873  0.298163  1
  Zr  Zr7  1  0.909852  0.214659  0.318379  1
  Zr  Zr8  1  0.264118  0.201888  0.339200  1
  Zr  Zr9  1  0.243185  0.881326  0.318379  1
  Zr  Zr10  1  0.422541  0.401557  0.282893  1
  Zr  Zr11  1  0.467675  0.045088  0.321623  1
  Zr  Zr12  1  0.447394  0.726277  0.301151  1
  Zr  Zr13  1  0.755875  0.068223  0.282893  1
  Zr  Zr14  1  0.801008  0.711755  0.321623  1
  Zr  Zr15  1  0.089208  0.734890  0.282893  1
  Zr  Zr16  1  0.780728  0.392944  0.301151  1
  Zr  Zr17  1  0.134342  0.378421  0.321623  1
  Zr  Zr18  1  0.114061  0.059611  0.301151  1
  Zr  Zr19  1  0.621058  0.187060  0.360512  1
  Zr  Zr20  1  0.667501  0.827296  0.402156  1
  Zr  Zr21  1  0.644905  0.507369  0.381296  1
  Zr  Zr22  1  0.954391  0.853727  0.360512  1
  Zr  Zr23  1  1.000834  0.493963  0.402156  1
  Zr  Zr24  1  0.287724  0.520393  0.360512  1
  Zr  Zr25  1  0.978238  0.174036  0.381296  1
  Zr  Zr26  1  0.334168  0.160629  0.402156  1
  Zr  Zr27  1  0.311572  0.840703  0.381296  1
  Zr  Zr28  1  0.493464  0.365214  0.343200  1
  Zr  Zr29  1  0.539468  0.005030  0.384690  1
  Zr  Zr30  1  0.517132  0.685252  0.363614  1
  Zr  Zr31  1  0.826797  0.031881  0.343200  1
  Zr  Zr32  1  0.872802  0.671697  0.384690  1
  Zr  Zr33  1  0.160130  0.698548  0.343200  1
  Zr  Zr34  1  0.850466  0.351918  0.363614  1
  Zr  Zr35  1  0.206135  0.338364  0.384690  1
  Zr  Zr36  1  0.183799  0.018585  0.363614  1
  Zr  Zr37  1  0.690530  0.147251  0.423001  1
  Zr  Zr38  1  0.736496  0.787283  0.464766  1
  Zr  Zr39  1  0.713510  0.467355  0.443903  1
  Zr  Zr40  1  0.023863  0.813918  0.423001  1
  Zr  Zr41  1  0.069829  0.453949  0.464766  1
  Zr  Zr42  1  0.357196  0.480584  0.423001  1
  Zr  Zr43  1  0.046843  0.134021  0.443903  1
  Zr  Zr44  1  0.403162  0.120616  0.464766  1
  Zr  Zr45  1  0.380177  0.800688  0.443903  1
  Zr  Zr46  1  0.562991  0.325242  0.405454  1
  Zr  Zr47  1  0.608815  0.965179  0.447197  1
  Zr  Zr48  1  0.585724  0.645234  0.426290  1
  Zr  Zr49  1  0.896324  0.991909  0.405454  1
  Zr  Zr50  1  0.942148  0.631846  0.447197  1
  Zr  Zr51  1  0.229657  0.658575  0.405454  1
  Zr  Zr52  1  0.919057  0.311901  0.426290  1
  Zr  Zr53  1  0.275482  0.298512  0.447197  1
  Zr  Zr54  1  0.252391  0.978568  0.426290  1
  Zr  Zr55  1  0.759419  0.107317  0.485624  1
  Zr  Zr56  1  0.805321  0.747325  0.527365  1
  Zr  Zr57  1  0.782409  0.427315  0.506488  1
  Zr  Zr58  1  0.092752  0.773984  0.485624  1
  Zr  Zr59  1  0.138655  0.413992  0.527365  1
  Zr  Zr60  1  0.426086  0.440650  0.485624  1
  Zr  Zr61  1  0.115742  0.093982  0.506488  1
  Zr  Zr62  1  0.471988  0.080658  0.527365  1
  Zr  Zr63  1  0.449076  0.760649  0.506488  1
  Zr  Zr64  1  0.631798  0.285217  0.468024  1
  Zr  Zr65  1  0.677701  0.925225  0.509765  1
  Zr  Zr66  1  0.654710  0.605227  0.488901  1
  Zr  Zr67  1  0.965132  0.951884  0.468024  1
  Zr  Zr68  1  0.011034  0.591892  0.509765  1
  Zr  Zr69  1  0.298465  0.618550  0.468024  1
  Zr  Zr70  1  0.988044  0.271894  0.488901  1
  Zr  Zr71  1  0.344367  0.258558  0.509765  1
  Zr  Zr72  1  0.321377  0.938560  0.488901  1
  Zr  Zr73  1  0.828305  0.067363  0.548192  1
  Zr  Zr74  1  0.874129  0.707300  0.589935  1
  Zr  Zr75  1  0.851396  0.387308  0.569098  1
  Zr  Zr76  1  0.161638  0.734030  0.548192  1
  Zr  Zr77  1  0.207462  0.373967  0.589935  1
  Zr  Zr78  1  0.494971  0.400697  0.548192  1
  Zr  Zr79  1  0.184729  0.053975  0.569098  1
  Zr  Zr80  1  0.540795  0.040634  0.589935  1
  Zr  Zr81  1  0.518062  0.720641  0.569098  1
  Zr  Zr82  1  0.700624  0.245260  0.530623  1
  Zr  Zr83  1  0.746590  0.885291  0.572388  1
  Zr  Zr84  1  0.723609  0.565188  0.551486  1
  Zr  Zr85  1  0.033957  0.911926  0.530623  1
  Zr  Zr86  1  0.079923  0.551958  0.572388  1
  Zr  Zr87  1  0.367291  0.578593  0.530623  1
  Zr  Zr88  1  0.056943  0.231854  0.551486  1
  Zr  Zr89  1  0.413257  0.218624  0.572388  1
  Zr  Zr90  1  0.390276  0.898521  0.551486  1
  Zr  Zr91  1  0.897651  0.027512  0.610699  1
  Zr  Zr92  1  0.943656  0.667328  0.652189  1
  Zr  Zr93  1  0.919987  0.347291  0.631775  1
  Zr  Zr94  1  0.230985  0.694179  0.610699  1
  Zr  Zr95  1  0.276989  0.333995  0.652189  1
  Zr  Zr96  1  0.564318  0.360845  0.610699  1
  Zr  Zr97  1  0.253321  0.013957  0.631775  1
  Zr  Zr98  1  0.610323  1.000661  0.652189  1
  Zr  Zr99  1  0.586654  0.680624  0.631775  1
  Zr  Zr100  1  0.769618  0.205246  0.593233  1
  Zr  Zr101  1  0.816062  0.845482  0.634877  1
  Zr  Zr102  1  0.792215  0.525173  0.614093  1
  Zr  Zr103  1  0.102952  0.871913  0.593233  1
  Zr  Zr104  1  0.149395  0.512149  0.634877  1
  Zr  Zr105  1  0.436285  0.538580  0.593233  1
  Zr  Zr106  1  0.125548  0.191840  0.614093  1
  Zr  Zr107  1  0.482729  0.178816  0.634877  1
  Zr  Zr108  1  0.458881  0.858506  0.614093  1
  Zr  Zr109  1  0.969444  0.987454  0.673766  1
  Zr  Zr110  1  0.014578  0.630985  0.712496  1
  Zr  Zr111  1  0.989725  0.306265  0.694238  1
  Zr  Zr112  1  0.302778  0.654121  0.673766  1
  Zr  Zr113  1  0.347912  0.297652  0.712496  1
  Zr  Zr114  1  0.636111  0.320787  0.673766  1
  Zr  Zr115  1  0.323059  0.972932  0.694238  1
  Zr  Zr116  1  0.681245  0.964319  0.712496  1
  Zr  Zr117  1  0.656392  0.639598  0.694238  1
  Zr  Zr118  1  0.839669  0.163987  0.656189  1
  Zr  Zr119  1  0.883605  0.807002  0.697226  1
  Zr  Zr120  1  0.860601  0.484550  0.677010  1
  Zr  Zr121  1  0.173002  0.830654  0.656189  1
  Zr  Zr122  1  0.216939  0.473669  0.697226  1
  Zr  Zr123  1  0.506335  0.497321  0.656189  1
  Zr  Zr124  1  0.193935  0.151217  0.677010  1
  Zr  Zr125  1  0.550272  0.140336  0.697226  1
  Zr  Zr126  1  0.527268  0.817883  0.677010  1
