# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.47608220
_cell_length_b   15.73553698
_cell_length_c   46.32727502
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   81.85977987
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr162
_cell_volume   8281.59616263
_cell_formula_units_Z   162
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  0.414724  0.614809  0.303569  1
  Zr  Zr2  1  0.748058  0.281475  0.303569  1
  Zr  Zr3  1  0.681520  0.612805  0.319248  1
  Zr  Zr4  1  0.081391  0.948142  0.303569  1
  Zr  Zr5  1  0.014854  0.279472  0.319248  1
  Zr  Zr6  1  0.143566  0.625622  0.289419  1
  Zr  Zr7  1  0.348187  0.946138  0.319248  1
  Zr  Zr8  1  0.476899  0.292288  0.289419  1
  Zr  Zr9  1  0.810233  0.958955  0.289419  1
  Zr  Zr10  1  0.418202  0.794009  0.279081  1
  Zr  Zr11  1  0.751536  0.460676  0.279081  1
  Zr  Zr12  1  0.680325  0.793731  0.292259  1
  Zr  Zr13  1  0.084869  0.127343  0.279081  1
  Zr  Zr14  1  0.013659  0.460397  0.292259  1
  Zr  Zr15  1  0.949700  0.782295  0.306455  1
  Zr  Zr16  1  0.346992  0.127064  0.292259  1
  Zr  Zr17  1  0.283033  0.448962  0.306455  1
  Zr  Zr18  1  0.616366  0.115629  0.306455  1
  Zr  Zr19  1  0.222286  0.595230  0.352864  1
  Zr  Zr20  1  0.555620  0.261896  0.352864  1
  Zr  Zr21  1  0.492889  0.587626  0.369748  1
  Zr  Zr22  1  0.888953  0.928563  0.352864  1
  Zr  Zr23  1  0.826222  0.254293  0.369748  1
  Zr  Zr24  1  0.948561  0.605439  0.335704  1
  Zr  Zr25  1  0.159556  0.920959  0.369748  1
  Zr  Zr26  1  0.281895  0.272105  0.335704  1
  Zr  Zr27  1  0.615228  0.938772  0.335704  1
  Zr  Zr28  1  0.222266  0.775244  0.323041  1
  Zr  Zr29  1  0.555600  0.441911  0.323041  1
  Zr  Zr30  1  0.492580  0.767767  0.341162  1
  Zr  Zr31  1  0.888933  0.108578  0.323041  1
  Zr  Zr32  1  0.825913  0.434434  0.341162  1
  Zr  Zr33  1  0.762508  0.762787  0.356818  1
  Zr  Zr34  1  0.159246  0.101100  0.341162  1
  Zr  Zr35  1  0.095841  0.429454  0.356818  1
  Zr  Zr36  1  0.429175  0.096121  0.356818  1
  Zr  Zr37  1  0.032799  0.574156  0.403450  1
  Zr  Zr38  1  0.366132  0.240823  0.403450  1
  Zr  Zr39  1  0.304127  0.565966  0.420181  1
  Zr  Zr40  1  0.699465  0.907489  0.403450  1
  Zr  Zr41  1  0.637461  0.232633  0.420181  1
  Zr  Zr42  1  0.762297  0.581894  0.386572  1
  Zr  Zr43  1  0.970794  0.899299  0.420181  1
  Zr  Zr44  1  0.095631  0.248560  0.386572  1
  Zr  Zr45  1  0.428964  0.915227  0.386572  1
  Zr  Zr46  1  0.034844  0.753231  0.372978  1
  Zr  Zr47  1  0.368177  0.419898  0.372978  1
  Zr  Zr48  1  0.305507  0.745704  0.390334  1
  Zr  Zr49  1  0.701511  0.086565  0.372978  1
  Zr  Zr50  1  0.638840  0.412371  0.390334  1
  Zr  Zr51  1  0.576221  0.738941  0.407268  1
  Zr  Zr52  1  0.972173  0.079037  0.390334  1
  Zr  Zr53  1  0.909554  0.405608  0.407268  1
  Zr  Zr54  1  0.242887  0.072274  0.407268  1
  Zr  Zr55  1  0.844998  0.551720  0.453822  1
  Zr  Zr56  1  0.178331  0.218387  0.453822  1
  Zr  Zr57  1  0.115869  0.544169  0.470555  1
  Zr  Zr58  1  0.511665  0.885053  0.453822  1
  Zr  Zr59  1  0.449202  0.210836  0.470555  1
  Zr  Zr60  1  0.574649  0.558749  0.437051  1
  Zr  Zr61  1  0.782536  0.877502  0.470555  1
  Zr  Zr62  1  0.907983  0.225416  0.437051  1
  Zr  Zr63  1  0.241316  0.892082  0.437051  1
  Zr  Zr64  1  0.847074  0.731793  0.423590  1
  Zr  Zr65  1  0.180407  0.398460  0.423590  1
  Zr  Zr66  1  0.117674  0.723955  0.440324  1
  Zr  Zr67  1  0.513740  0.065126  0.423590  1
  Zr  Zr68  1  0.451008  0.390622  0.440324  1
  Zr  Zr69  1  0.388300  0.716517  0.457271  1
  Zr  Zr70  1  0.784341  0.057289  0.440324  1
  Zr  Zr71  1  0.721633  0.383184  0.457271  1
  Zr  Zr72  1  0.054966  0.049851  0.457271  1
  Zr  Zr73  1  0.657191  0.529219  0.504185  1
  Zr  Zr74  1  0.990524  0.195886  0.504185  1
  Zr  Zr75  1  0.927859  0.521871  0.520851  1
  Zr  Zr76  1  0.323857  0.862552  0.504185  1
  Zr  Zr77  1  0.261193  0.188538  0.520851  1
  Zr  Zr78  1  0.386621  0.536632  0.487364  1
  Zr  Zr79  1  0.594526  0.855205  0.520851  1
  Zr  Zr80  1  0.719955  0.203299  0.487364  1
  Zr  Zr81  1  0.053288  0.869965  0.487364  1
  Zr  Zr82  1  0.659133  0.709294  0.474025  1
  Zr  Zr83  1  0.992466  0.375961  0.474025  1
  Zr  Zr84  1  0.929801  0.701947  0.490691  1
  Zr  Zr85  1  0.325799  0.042628  0.474025  1
  Zr  Zr86  1  0.263135  0.368613  0.490691  1
  Zr  Zr87  1  0.200371  0.694533  0.507512  1
  Zr  Zr88  1  0.596468  0.035280  0.490691  1
  Zr  Zr89  1  0.533704  0.361200  0.507512  1
  Zr  Zr90  1  0.867037  0.027867  0.507512  1
  Zr  Zr91  1  0.469318  0.507210  0.554552  1
  Zr  Zr92  1  0.802651  0.173877  0.554552  1
  Zr  Zr93  1  0.739918  0.499373  0.571286  1
  Zr  Zr94  1  0.135985  0.840544  0.554552  1
  Zr  Zr95  1  0.073252  0.166039  0.571286  1
  Zr  Zr96  1  0.198692  0.514648  0.537605  1
  Zr  Zr97  1  0.406585  0.832706  0.571286  1
  Zr  Zr98  1  0.532026  0.181315  0.537605  1
  Zr  Zr99  1  0.865359  0.847982  0.537605  1
  Zr  Zr100  1  0.471123  0.686997  0.524321  1
  Zr  Zr101  1  0.804456  0.353663  0.524321  1
  Zr  Zr102  1  0.741994  0.679446  0.541054  1
  Zr  Zr103  1  0.137790  0.020330  0.524321  1
  Zr  Zr104  1  0.075327  0.346112  0.541054  1
  Zr  Zr105  1  0.012343  0.672417  0.557825  1
  Zr  Zr106  1  0.408661  0.012779  0.541054  1
  Zr  Zr107  1  0.345676  0.339083  0.557825  1
  Zr  Zr108  1  0.679010  0.005750  0.557825  1
  Zr  Zr109  1  0.281485  0.485462  0.604542  1
  Zr  Zr110  1  0.614819  0.152128  0.604542  1
  Zr  Zr111  1  0.552148  0.477934  0.621898  1
  Zr  Zr112  1  0.948152  0.818795  0.604542  1
  Zr  Zr113  1  0.885482  0.144601  0.621898  1
  Zr  Zr114  1  0.010772  0.492224  0.587608  1
  Zr  Zr115  1  0.218815  0.811267  0.621898  1
  Zr  Zr116  1  0.344105  0.158891  0.587608  1
  Zr  Zr117  1  0.677438  0.825558  0.587608  1
  Zr  Zr118  1  0.282865  0.665200  0.574695  1
  Zr  Zr119  1  0.616198  0.331866  0.574695  1
  Zr  Zr120  1  0.554193  0.657010  0.591426  1
  Zr  Zr121  1  0.949532  0.998533  0.574695  1
  Zr  Zr122  1  0.887527  0.323676  0.591426  1
  Zr  Zr123  1  0.824695  0.649272  0.608304  1
  Zr  Zr124  1  0.220860  0.990343  0.591426  1
  Zr  Zr125  1  0.158028  0.315939  0.608304  1
  Zr  Zr126  1  0.491362  0.982605  0.608304  1
  Zr  Zr127  1  0.094413  0.463399  0.653714  1
  Zr  Zr128  1  0.427746  0.130065  0.653714  1
  Zr  Zr129  1  0.364726  0.455921  0.671835  1
  Zr  Zr130  1  0.761079  0.796732  0.653714  1
  Zr  Zr131  1  0.698059  0.122588  0.671835  1
  Zr  Zr132  1  0.824484  0.468378  0.638058  1
  Zr  Zr133  1  0.031393  0.789255  0.671835  1
  Zr  Zr134  1  0.157817  0.135045  0.638058  1
  Zr  Zr135  1  0.491151  0.801712  0.638058  1
  Zr  Zr136  1  0.094103  0.643540  0.625128  1
  Zr  Zr137  1  0.427437  0.310206  0.625128  1
  Zr  Zr138  1  0.364706  0.635936  0.642012  1
  Zr  Zr139  1  0.760770  0.976873  0.625128  1
  Zr  Zr140  1  0.698039  0.302603  0.642012  1
  Zr  Zr141  1  0.638431  0.625727  0.659172  1
  Zr  Zr142  1  0.031373  0.969269  0.642012  1
  Zr  Zr143  1  0.971764  0.292394  0.659172  1
  Zr  Zr144  1  0.305097  0.959060  0.659172  1
  Zr  Zr145  1  0.906667  0.437435  0.702617  1
  Zr  Zr146  1  0.240000  0.104102  0.702617  1
  Zr  Zr147  1  0.168790  0.437156  0.715795  1
  Zr  Zr148  1  0.573333  0.770768  0.702617  1
  Zr  Zr149  1  0.502123  0.103823  0.715795  1
  Zr  Zr150  1  0.637292  0.448870  0.688420  1
  Zr  Zr151  1  0.835457  0.770490  0.715795  1
  Zr  Zr152  1  0.970626  0.115537  0.688420  1
  Zr  Zr153  1  0.303959  0.782204  0.688420  1
  Zr  Zr154  1  0.905472  0.618361  0.675627  1
  Zr  Zr155  1  0.238805  0.285027  0.675627  1
  Zr  Zr156  1  0.172268  0.616357  0.691307  1
  Zr  Zr157  1  0.572138  0.951694  0.675627  1
  Zr  Zr158  1  0.505601  0.283024  0.691307  1
  Zr  Zr159  1  0.443426  0.605544  0.705457  1
  Zr  Zr160  1  0.838934  0.949690  0.691307  1
  Zr  Zr161  1  0.776760  0.272210  0.705457  1
  Zr  Zr162  1  0.110093  0.938877  0.705457  1
