# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.96773564
_cell_length_b   12.22810182
_cell_length_c   46.92938125
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   65.04756508
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr144
_cell_volume   7267.30741584
_cell_formula_units_Z   144
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  0.622241  0.405584  0.300220  1
  Zr  Zr2  1  0.004245  0.430122  0.288323  1
  Zr  Zr3  1  0.395842  0.450180  0.277637  1
  Zr  Zr4  1  0.622241  0.905584  0.300220  1
  Zr  Zr5  1  0.004245  0.930122  0.288323  1
  Zr  Zr6  1  0.395842  0.950180  0.277637  1
  Zr  Zr7  1  0.560930  0.180934  0.287161  1
  Zr  Zr8  1  0.952766  0.205154  0.276017  1
  Zr  Zr9  1  0.177183  0.159332  0.298198  1
  Zr  Zr10  1  0.560930  0.680934  0.287161  1
  Zr  Zr11  1  0.952766  0.705154  0.276017  1
  Zr  Zr12  1  0.177183  0.659332  0.298198  1
  Zr  Zr13  1  0.455867  0.351173  0.339685  1
  Zr  Zr14  1  0.841576  0.369375  0.326904  1
  Zr  Zr15  1  0.231408  0.389198  0.312290  1
  Zr  Zr16  1  0.455867  0.851173  0.339685  1
  Zr  Zr17  1  0.841576  0.869375  0.326904  1
  Zr  Zr18  1  0.231408  0.889198  0.312290  1
  Zr  Zr19  1  0.402234  0.124525  0.324545  1
  Zr  Zr20  1  0.788969  0.137295  0.311124  1
  Zr  Zr21  1  0.014512  0.102451  0.337806  1
  Zr  Zr22  1  0.402234  0.624525  0.324545  1
  Zr  Zr23  1  0.788969  0.637295  0.311124  1
  Zr  Zr24  1  0.014512  0.602451  0.337806  1
  Zr  Zr25  1  0.291881  0.288745  0.377709  1
  Zr  Zr26  1  0.680299  0.307554  0.364937  1
  Zr  Zr27  1  0.067748  0.327862  0.351290  1
  Zr  Zr28  1  0.291881  0.788745  0.377709  1
  Zr  Zr29  1  0.680299  0.807554  0.364937  1
  Zr  Zr30  1  0.067748  0.827862  0.351290  1
  Zr  Zr31  1  0.242504  0.061025  0.362550  1
  Zr  Zr32  1  0.627255  0.082517  0.350785  1
  Zr  Zr33  1  0.855144  0.040877  0.376008  1
  Zr  Zr34  1  0.242504  0.561025  0.362550  1
  Zr  Zr35  1  0.627255  0.582517  0.350785  1
  Zr  Zr36  1  0.855144  0.540877  0.376008  1
  Zr  Zr37  1  0.129647  0.228619  0.416118  1
  Zr  Zr38  1  0.516694  0.249318  0.403816  1
  Zr  Zr39  1  0.904726  0.268571  0.391129  1
  Zr  Zr40  1  0.129647  0.728619  0.416118  1
  Zr  Zr41  1  0.516694  0.749318  0.403816  1
  Zr  Zr42  1  0.904726  0.768571  0.391129  1
  Zr  Zr43  1  0.080402  1.001242  0.401549  1
  Zr  Zr44  1  0.467412  0.022076  0.389181  1
  Zr  Zr45  1  0.692961  0.981629  0.414559  1
  Zr  Zr46  1  0.080402  0.501242  0.401549  1
  Zr  Zr47  1  0.467412  0.522076  0.389181  1
  Zr  Zr48  1  0.692961  0.481629  0.414559  1
  Zr  Zr49  1  0.967393  0.168914  0.454996  1
  Zr  Zr50  1  0.354316  0.189195  0.442205  1
  Zr  Zr51  1  0.741948  0.208689  0.429354  1
  Zr  Zr52  1  0.967393  0.668914  0.454996  1
  Zr  Zr53  1  0.354316  0.689195  0.442205  1
  Zr  Zr54  1  0.741948  0.708689  0.429354  1
  Zr  Zr55  1  0.918227  0.942080  0.440287  1
  Zr  Zr56  1  0.305162  0.962128  0.427182  1
  Zr  Zr57  1  0.530607  0.922237  0.453183  1
  Zr  Zr58  1  0.918227  0.442080  0.440287  1
  Zr  Zr59  1  0.305162  0.462128  0.427182  1
  Zr  Zr60  1  0.530607  0.422237  0.453183  1
  Zr  Zr61  1  0.804842  0.109278  0.493549  1
  Zr  Zr62  1  0.192305  0.129104  0.480601  1
  Zr  Zr63  1  0.579716  0.149047  0.467945  1
  Zr  Zr64  1  0.804842  0.609278  0.493549  1
  Zr  Zr65  1  0.192305  0.629104  0.480601  1
  Zr  Zr66  1  0.579716  0.649047  0.467945  1
  Zr  Zr67  1  0.755971  0.882149  0.478759  1
  Zr  Zr68  1  0.143272  0.902026  0.465789  1
  Zr  Zr69  1  0.368458  0.862309  0.491497  1
  Zr  Zr70  1  0.755971  0.382149  0.478759  1
  Zr  Zr71  1  0.143272  0.402026  0.465789  1
  Zr  Zr72  1  0.368458  0.362309  0.491497  1
  Zr  Zr73  1  0.642656  0.049615  0.532174  1
  Zr  Zr74  1  0.029957  0.069492  0.519204  1
  Zr  Zr75  1  0.417470  0.089331  0.506466  1
  Zr  Zr76  1  0.642656  0.549615  0.532174  1
  Zr  Zr77  1  0.029957  0.569492  0.519204  1
  Zr  Zr78  1  0.417470  0.589331  0.506466  1
  Zr  Zr79  1  0.593623  0.822537  0.517362  1
  Zr  Zr80  1  0.981086  0.842363  0.504414  1
  Zr  Zr81  1  0.206212  0.802593  0.530018  1
  Zr  Zr82  1  0.593623  0.322537  0.517362  1
  Zr  Zr83  1  0.981086  0.342363  0.504414  1
  Zr  Zr84  1  0.206212  0.302593  0.530018  1
  Zr  Zr85  1  0.480766  0.989513  0.570781  1
  Zr  Zr86  1  0.867701  0.009561  0.557676  1
  Zr  Zr87  1  0.255321  0.029404  0.544780  1
  Zr  Zr88  1  0.480766  0.489513  0.570781  1
  Zr  Zr89  1  0.867701  0.509561  0.557676  1
  Zr  Zr90  1  0.255321  0.529404  0.544780  1
  Zr  Zr91  1  0.431612  0.762445  0.555758  1
  Zr  Zr92  1  0.818535  0.782727  0.542967  1
  Zr  Zr93  1  0.043980  0.742952  0.568609  1
  Zr  Zr94  1  0.431612  0.262445  0.555758  1
  Zr  Zr95  1  0.818535  0.282727  0.542967  1
  Zr  Zr96  1  0.043980  0.242952  0.568609  1
  Zr  Zr97  1  0.318516  0.929565  0.608783  1
  Zr  Zr98  1  0.705526  0.950399  0.596414  1
  Zr  Zr99  1  0.092967  0.970012  0.583404  1
  Zr  Zr100  1  0.318516  0.429565  0.608783  1
  Zr  Zr101  1  0.705526  0.450399  0.596414  1
  Zr  Zr102  1  0.092967  0.470012  0.583404  1
  Zr  Zr103  1  0.269234  0.702323  0.594147  1
  Zr  Zr104  1  0.656281  0.723022  0.581845  1
  Zr  Zr105  1  0.881202  0.683070  0.606834  1
  Zr  Zr106  1  0.269234  0.202323  0.594147  1
  Zr  Zr107  1  0.656281  0.223022  0.581845  1
  Zr  Zr108  1  0.881202  0.183070  0.606834  1
  Zr  Zr109  1  0.158673  0.869124  0.647178  1
  Zr  Zr110  1  0.543424  0.890616  0.635413  1
  Zr  Zr111  1  0.930784  0.910764  0.621955  1
  Zr  Zr112  1  0.158673  0.369124  0.647178  1
  Zr  Zr113  1  0.543424  0.390616  0.635413  1
  Zr  Zr114  1  0.930784  0.410764  0.621955  1
  Zr  Zr115  1  0.105629  0.644087  0.633026  1
  Zr  Zr116  1  0.494047  0.662895  0.620254  1
  Zr  Zr117  1  0.718180  0.623778  0.646673  1
  Zr  Zr118  1  0.105629  0.144087  0.633026  1
  Zr  Zr119  1  0.494047  0.162895  0.620254  1
  Zr  Zr120  1  0.718180  0.123778  0.646673  1
  Zr  Zr121  1  0.996959  0.814346  0.686839  1
  Zr  Zr122  1  0.383694  0.827116  0.673418  1
  Zr  Zr123  1  0.771416  0.849189  0.660157  1
  Zr  Zr124  1  0.996959  0.314346  0.686839  1
  Zr  Zr125  1  0.383694  0.327116  0.673418  1
  Zr  Zr126  1  0.771416  0.349189  0.660157  1
  Zr  Zr127  1  0.944352  0.582266  0.671059  1
  Zr  Zr128  1  0.330061  0.600468  0.658278  1
  Zr  Zr129  1  0.554520  0.562442  0.685673  1
  Zr  Zr130  1  0.944352  0.082266  0.671059  1
  Zr  Zr131  1  0.330061  0.100468  0.658278  1
  Zr  Zr132  1  0.554520  0.062442  0.685673  1
  Zr  Zr133  1  0.833162  0.746487  0.721946  1
  Zr  Zr134  1  0.224998  0.770706  0.710802  1
  Zr  Zr135  1  0.608745  0.792308  0.699765  1
  Zr  Zr136  1  0.833162  0.246487  0.721946  1
  Zr  Zr137  1  0.224998  0.270706  0.710802  1
  Zr  Zr138  1  0.608745  0.292308  0.699765  1
  Zr  Zr139  1  0.781683  0.521518  0.709640  1
  Zr  Zr140  1  0.163687  0.546057  0.697743  1
  Zr  Zr141  1  0.390086  0.501461  0.720326  1
  Zr  Zr142  1  0.781683  0.021518  0.709640  1
  Zr  Zr143  1  0.163687  0.046057  0.697743  1
  Zr  Zr144  1  0.390086  0.001461  0.720326  1
