# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.85481457
_cell_length_b   16.33741563
_cell_length_c   46.41669836
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.09346927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr168
_cell_volume   8967.01892137
_cell_formula_units_Z   168
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  0.841979  0.183675  0.334104  1
  Zr  Zr2  1  0.341979  0.183675  0.334104  1
  Zr  Zr3  1  0.274723  0.548755  0.313130  1
  Zr  Zr4  1  0.709182  0.915326  0.293224  1
  Zr  Zr5  1  0.774723  0.548755  0.313130  1
  Zr  Zr6  1  0.209182  0.915326  0.293224  1
  Zr  Zr7  1  0.809364  0.367595  0.323598  1
  Zr  Zr8  1  0.309364  0.367595  0.323598  1
  Zr  Zr9  1  0.241261  0.731263  0.302970  1
  Zr  Zr10  1  0.376206  1.001451  0.345938  1
  Zr  Zr11  1  0.741261  0.731263  0.302970  1
  Zr  Zr12  1  0.876206  1.001451  0.345938  1
  Zr  Zr13  1  0.056998  0.362861  0.322596  1
  Zr  Zr14  1  0.556998  0.362861  0.322596  1
  Zr  Zr15  1  0.492052  0.732817  0.302750  1
  Zr  Zr16  1  0.921903  0.092725  0.285791  1
  Zr  Zr17  1  0.992052  0.732817  0.302750  1
  Zr  Zr18  1  0.421903  0.092725  0.285791  1
  Zr  Zr19  1  0.592701  0.183668  0.334094  1
  Zr  Zr20  1  0.092701  0.183668  0.334094  1
  Zr  Zr21  1  0.025270  0.548750  0.313130  1
  Zr  Zr22  1  0.457296  0.915267  0.293227  1
  Zr  Zr23  1  0.525270  0.548750  0.313130  1
  Zr  Zr24  1  0.957296  0.915267  0.293227  1
  Zr  Zr25  1  0.547322  0.093161  0.396930  1
  Zr  Zr26  1  0.047322  0.093161  0.396930  1
  Zr  Zr27  1  0.979082  0.456589  0.375032  1
  Zr  Zr28  1  0.411512  0.821312  0.354664  1
  Zr  Zr29  1  0.479082  0.456589  0.375032  1
  Zr  Zr30  1  0.911512  0.821312  0.354664  1
  Zr  Zr31  1  0.512930  0.275183  0.386014  1
  Zr  Zr32  1  0.012930  0.275183  0.386014  1
  Zr  Zr33  1  0.944842  0.638831  0.364770  1
  Zr  Zr34  1  0.081006  0.911461  0.407028  1
  Zr  Zr35  1  0.444842  0.638831  0.364770  1
  Zr  Zr36  1  0.581006  0.911461  0.407028  1
  Zr  Zr37  1  0.762781  0.274896  0.385765  1
  Zr  Zr38  1  0.262781  0.274896  0.385765  1
  Zr  Zr39  1  0.195028  0.639215  0.364969  1
  Zr  Zr40  1  0.627780  0.004600  0.343533  1
  Zr  Zr41  1  0.695028  0.639215  0.364969  1
  Zr  Zr42  1  0.127780  0.004600  0.343533  1
  Zr  Zr43  1  0.296445  0.093155  0.396932  1
  Zr  Zr44  1  0.796445  0.093155  0.396932  1
  Zr  Zr45  1  0.728265  0.456590  0.375031  1
  Zr  Zr46  1  0.160723  0.821330  0.354660  1
  Zr  Zr47  1  0.228265  0.456590  0.375031  1
  Zr  Zr48  1  0.660723  0.821330  0.354660  1
  Zr  Zr49  1  0.250964  0.001982  0.459470  1
  Zr  Zr50  1  0.750964  0.001982  0.459470  1
  Zr  Zr51  1  0.682940  0.365500  0.438059  1
  Zr  Zr52  1  0.114660  0.729175  0.417337  1
  Zr  Zr53  1  0.182940  0.365500  0.438059  1
  Zr  Zr54  1  0.614660  0.729175  0.417337  1
  Zr  Zr55  1  0.217137  0.184007  0.448867  1
  Zr  Zr56  1  0.717137  0.184007  0.448867  1
  Zr  Zr57  1  0.648766  0.547130  0.427531  1
  Zr  Zr58  1  0.784945  0.819761  0.469782  1
  Zr  Zr59  1  0.148766  0.547130  0.427531  1
  Zr  Zr60  1  0.284945  0.819761  0.469782  1
  Zr  Zr61  1  0.467066  0.183865  0.448891  1
  Zr  Zr62  1  0.967066  0.183865  0.448891  1
  Zr  Zr63  1  0.898781  0.547158  0.427490  1
  Zr  Zr64  1  0.330603  0.910663  0.407563  1
  Zr  Zr65  1  0.398781  0.547158  0.427490  1
  Zr  Zr66  1  0.830603  0.910663  0.407563  1
  Zr  Zr67  1  0.001218  0.001983  0.459469  1
  Zr  Zr68  1  0.501218  0.001983  0.459469  1
  Zr  Zr69  1  0.432891  0.365499  0.438059  1
  Zr  Zr70  1  0.864994  0.729173  0.417338  1
  Zr  Zr71  1  0.932891  0.365499  0.438059  1
  Zr  Zr72  1  0.364994  0.729173  0.417338  1
  Zr  Zr73  1  0.955298  0.910678  0.522065  1
  Zr  Zr74  1  0.455298  0.910678  0.522065  1
  Zr  Zr75  1  0.387061  0.274199  0.500973  1
  Zr  Zr76  1  0.818956  0.637721  0.479880  1
  Zr  Zr77  1  0.887061  0.274199  0.500973  1
  Zr  Zr78  1  0.318956  0.637721  0.479880  1
  Zr  Zr79  1  0.921198  0.092542  0.511668  1
  Zr  Zr80  1  0.421198  0.092542  0.511668  1
  Zr  Zr81  1  0.352907  0.455824  0.490265  1
  Zr  Zr82  1  0.489097  0.728482  0.532272  1
  Zr  Zr83  1  0.852907  0.455824  0.490265  1
  Zr  Zr84  1  0.989097  0.728482  0.532272  1
  Zr  Zr85  1  0.171214  0.092575  0.511681  1
  Zr  Zr86  1  0.671214  0.092575  0.511681  1
  Zr  Zr87  1  0.602922  0.455856  0.490278  1
  Zr  Zr88  1  0.035024  0.819916  0.469674  1
  Zr  Zr89  1  0.102922  0.455856  0.490278  1
  Zr  Zr90  1  0.535024  0.819916  0.469674  1
  Zr  Zr91  1  0.705164  0.910678  0.522065  1
  Zr  Zr92  1  0.205164  0.910678  0.522065  1
  Zr  Zr93  1  0.137060  0.274200  0.500973  1
  Zr  Zr94  1  0.568822  0.637720  0.479880  1
  Zr  Zr95  1  0.637060  0.274200  0.500973  1
  Zr  Zr96  1  0.068822  0.637720  0.479880  1
  Zr  Zr97  1  0.659126  0.819226  0.584608  1
  Zr  Zr98  1  0.159126  0.819226  0.584608  1
  Zr  Zr99  1  0.091229  0.182900  0.563887  1
  Zr  Zr100  1  0.522903  0.546416  0.542477  1
  Zr  Zr101  1  0.591229  0.182900  0.563887  1
  Zr  Zr102  1  0.022903  0.546416  0.542477  1
  Zr  Zr103  1  0.625339  1.001241  0.574456  1
  Zr  Zr104  1  0.125339  1.001241  0.574456  1
  Zr  Zr105  1  0.057055  0.364533  0.553055  1
  Zr  Zr106  1  0.193518  0.637736  0.594383  1
  Zr  Zr107  1  0.557055  0.364533  0.553055  1
  Zr  Zr108  1  0.693518  0.637736  0.594383  1
  Zr  Zr109  1  0.875354  1.001269  0.574415  1
  Zr  Zr110  1  0.375354  1.001269  0.574415  1
  Zr  Zr111  1  0.306984  0.364391  0.553078  1
  Zr  Zr112  1  0.739175  0.728638  0.532164  1
  Zr  Zr113  1  0.806984  0.364391  0.553078  1
  Zr  Zr114  1  0.239175  0.728638  0.532164  1
  Zr  Zr115  1  0.409460  0.819223  0.584608  1
  Zr  Zr116  1  0.909460  0.819223  0.584608  1
  Zr  Zr117  1  0.841180  0.182899  0.563887  1
  Zr  Zr118  1  0.273156  0.546417  0.542476  1
  Zr  Zr119  1  0.341180  0.182899  0.563887  1
  Zr  Zr120  1  0.773156  0.546417  0.542476  1
  Zr  Zr121  1  0.363398  0.727069  0.647285  1
  Zr  Zr122  1  0.863398  0.727069  0.647285  1
  Zr  Zr123  1  0.795855  0.091808  0.626914  1
  Zr  Zr124  1  0.227676  0.455244  0.605014  1
  Zr  Zr125  1  0.295855  0.091808  0.626914  1
  Zr  Zr126  1  0.727676  0.455244  0.605014  1
  Zr  Zr127  1  0.329092  0.909183  0.636976  1
  Zr  Zr128  1  0.829092  0.909183  0.636976  1
  Zr  Zr129  1  0.761339  0.273503  0.616180  1
  Zr  Zr130  1  0.896340  0.543799  0.658412  1
  Zr  Zr131  1  0.261339  0.273503  0.616180  1
  Zr  Zr132  1  0.396340  0.543799  0.658412  1
  Zr  Zr133  1  0.579278  0.909568  0.637175  1
  Zr  Zr134  1  0.079278  0.909568  0.637175  1
  Zr  Zr135  1  0.011191  0.273215  0.615932  1
  Zr  Zr136  1  0.443114  0.636938  0.594918  1
  Zr  Zr137  1  0.511191  0.273215  0.615932  1
  Zr  Zr138  1  0.943114  0.636938  0.594918  1
  Zr  Zr139  1  0.112608  0.727087  0.647281  1
  Zr  Zr140  1  0.612608  0.727087  0.647281  1
  Zr  Zr141  1  0.545038  0.091810  0.626914  1
  Zr  Zr142  1  0.976799  0.455238  0.605016  1
  Zr  Zr143  1  0.045038  0.091810  0.626914  1
  Zr  Zr144  1  0.476799  0.455238  0.605016  1
  Zr  Zr145  1  0.066824  0.633132  0.708718  1
  Zr  Zr146  1  0.566824  0.633132  0.708718  1
  Zr  Zr147  1  0.498851  0.999649  0.688815  1
  Zr  Zr148  1  0.931419  0.364730  0.667852  1
  Zr  Zr149  1  0.998851  0.999649  0.688815  1
  Zr  Zr150  1  0.431419  0.364730  0.667852  1
  Zr  Zr151  1  0.032069  0.815582  0.699196  1
  Zr  Zr152  1  0.532069  0.815582  0.699196  1
  Zr  Zr153  1  0.467123  0.185537  0.679349  1
  Zr  Zr154  1  0.602218  0.455674  0.716154  1
  Zr  Zr155  1  0.967123  0.185537  0.679349  1
  Zr  Zr156  1  0.102218  0.455674  0.716154  1
  Zr  Zr157  1  0.282859  0.817135  0.698976  1
  Zr  Zr158  1  0.782859  0.817135  0.698976  1
  Zr  Zr159  1  0.714757  0.180803  0.678348  1
  Zr  Zr160  1  0.147915  0.546948  0.656007  1
  Zr  Zr161  1  0.214757  0.180803  0.678348  1
  Zr  Zr162  1  0.647915  0.546948  0.656007  1
  Zr  Zr163  1  0.814938  0.633073  0.708721  1
  Zr  Zr164  1  0.314938  0.633073  0.708721  1
  Zr  Zr165  1  0.249397  0.999644  0.688815  1
  Zr  Zr166  1  0.682142  0.364724  0.667842  1
  Zr  Zr167  1  0.749397  0.999644  0.688815  1
  Zr  Zr168  1  0.182142  0.364724  0.667842  1
