# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.90187010
_cell_length_b   12.89609967
_cell_length_c   46.75172280
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr144
_cell_volume   7401.35147116
_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  0.845385  0.178948  0.300017  1
  Zr  Zr2  1  0.178718  0.845615  0.300017  1
  Zr  Zr3  1  0.085188  0.085405  0.324604  1
  Zr  Zr4  1  0.459482  0.126276  0.299182  1
  Zr  Zr5  1  0.792815  0.792942  0.299182  1
  Zr  Zr6  1  0.126148  0.459609  0.299182  1
  Zr  Zr7  1  0.512052  0.512281  0.300017  1
  Zr  Zr8  1  0.418521  0.752071  0.324604  1
  Zr  Zr9  1  0.751855  0.418738  0.324604  1
  Zr  Zr10  1  0.695090  0.028604  0.288369  1
  Zr  Zr11  1  0.028423  0.695271  0.288369  1
  Zr  Zr12  1  0.936426  0.936621  0.310270  1
  Zr  Zr13  1  0.325762  0.992679  0.315752  1
  Zr  Zr14  1  0.659095  0.659346  0.315752  1
  Zr  Zr15  1  0.992429  0.326013  0.315752  1
  Zr  Zr16  1  0.361756  0.361937  0.288369  1
  Zr  Zr17  1  0.269759  0.603287  0.310270  1
  Zr  Zr18  1  0.603092  0.269954  0.310270  1
  Zr  Zr19  1  0.738323  0.071857  0.350435  1
  Zr  Zr20  1  0.071657  0.738523  0.350435  1
  Zr  Zr21  1  0.980605  0.980799  0.375925  1
  Zr  Zr22  1  0.369637  0.036527  0.379218  1
  Zr  Zr23  1  0.702970  0.703194  0.379218  1
  Zr  Zr24  1  0.036304  0.369860  0.379218  1
  Zr  Zr25  1  0.404990  0.405190  0.350435  1
  Zr  Zr26  1  0.313938  0.647466  0.375925  1
  Zr  Zr27  1  0.647271  0.314132  0.375925  1
  Zr  Zr28  1  0.577972  0.911500  0.336491  1
  Zr  Zr29  1  0.911306  0.578166  0.336491  1
  Zr  Zr30  1  0.833820  0.833985  0.361811  1
  Zr  Zr31  1  0.222581  0.889461  0.363858  1
  Zr  Zr32  1  0.555914  0.556128  0.363858  1
  Zr  Zr33  1  0.889248  0.222794  0.363858  1
  Zr  Zr34  1  0.244639  0.244833  0.336491  1
  Zr  Zr35  1  0.167153  0.500652  0.361811  1
  Zr  Zr36  1  0.500486  0.167319  0.361811  1
  Zr  Zr37  1  0.623798  0.957325  0.402760  1
  Zr  Zr38  1  0.957131  0.623991  0.402760  1
  Zr  Zr39  1  0.878392  0.878562  0.426699  1
  Zr  Zr40  1  0.266973  0.933842  0.429551  1
  Zr  Zr41  1  0.600306  0.600508  0.429551  1
  Zr  Zr42  1  0.933640  0.267175  0.429551  1
  Zr  Zr43  1  0.290464  0.290658  0.402760  1
  Zr  Zr44  1  0.211725  0.545229  0.426699  1
  Zr  Zr45  1  0.545058  0.211895  0.426699  1
  Zr  Zr46  1  0.465674  0.799201  0.389627  1
  Zr  Zr47  1  0.799008  0.465867  0.389627  1
  Zr  Zr48  1  0.747462  0.747678  0.444504  1
  Zr  Zr49  1  0.115654  0.782522  0.415788  1
  Zr  Zr50  1  0.448987  0.449189  0.415788  1
  Zr  Zr51  1  0.782320  0.115856  0.415788  1
  Zr  Zr52  1  0.132341  0.132534  0.389627  1
  Zr  Zr53  1  0.080795  0.414344  0.444504  1
  Zr  Zr54  1  0.414129  0.081011  0.444504  1
  Zr  Zr55  1  0.510088  0.843607  0.455133  1
  Zr  Zr56  1  0.843422  0.510274  0.455133  1
  Zr  Zr57  1  0.792049  0.792261  0.509806  1
  Zr  Zr58  1  0.160361  0.827224  0.481125  1
  Zr  Zr59  1  0.493694  0.493891  0.481125  1
  Zr  Zr60  1  0.827027  0.160558  0.481125  1
  Zr  Zr61  1  0.176755  0.176940  0.455133  1
  Zr  Zr62  1  0.125383  0.458927  0.509806  1
  Zr  Zr63  1  0.458716  0.125594  0.509806  1
  Zr  Zr64  1  0.358953  0.692473  0.441172  1
  Zr  Zr65  1  0.692286  0.359140  0.441172  1
  Zr  Zr66  1  0.644932  0.645128  0.495059  1
  Zr  Zr67  1  0.001822  0.668680  0.468203  1
  Zr  Zr68  1  0.335156  0.335347  0.468203  1
  Zr  Zr69  1  0.668489  0.002014  0.468203  1
  Zr  Zr70  1  0.025620  0.025807  0.441172  1
  Zr  Zr71  1  0.978266  0.311795  0.495059  1
  Zr  Zr72  1  0.311599  0.978461  0.495059  1
  Zr  Zr73  1  0.403484  0.736999  0.506693  1
  Zr  Zr74  1  0.736817  0.403666  0.506693  1
  Zr  Zr75  1  0.689463  0.689654  0.560580  1
  Zr  Zr76  1  0.046594  0.713447  0.533549  1
  Zr  Zr77  1  0.379927  0.380114  0.533549  1
  Zr  Zr78  1  0.713260  0.046780  0.533549  1
  Zr  Zr79  1  0.070151  0.070332  0.506693  1
  Zr  Zr80  1  0.022797  0.356321  0.560580  1
  Zr  Zr81  1  0.356130  0.022987  0.560580  1
  Zr  Zr82  1  0.256367  0.589867  0.491947  1
  Zr  Zr83  1  0.589700  0.256533  0.491947  1
  Zr  Zr84  1  0.538328  0.538520  0.546620  1
  Zr  Zr85  1  0.888055  0.554903  0.520628  1
  Zr  Zr86  1  0.221389  0.221569  0.520628  1
  Zr  Zr87  1  0.554722  0.888236  0.520628  1
  Zr  Zr88  1  0.923033  0.923200  0.491947  1
  Zr  Zr89  1  0.871661  0.205187  0.546620  1
  Zr  Zr90  1  0.204995  0.871854  0.546620  1
  Zr  Zr91  1  0.300954  0.634450  0.557248  1
  Zr  Zr92  1  0.634287  0.301116  0.557248  1
  Zr  Zr93  1  0.582742  0.582927  0.612125  1
  Zr  Zr94  1  0.932762  0.599605  0.585964  1
  Zr  Zr95  1  0.266096  0.266271  0.585964  1
  Zr  Zr96  1  0.599429  0.932938  0.585964  1
  Zr  Zr97  1  0.967621  0.967783  0.557248  1
  Zr  Zr98  1  0.916075  0.249593  0.612125  1
  Zr  Zr99  1  0.249409  0.916260  0.612125  1
  Zr  Zr100  1  0.170025  0.503565  0.575054  1
  Zr  Zr101  1  0.503358  0.170232  0.575054  1
  Zr  Zr102  1  0.424618  0.424803  0.598993  1
  Zr  Zr103  1  0.781443  0.448286  0.572201  1
  Zr  Zr104  1  0.114776  0.114952  0.572201  1
  Zr  Zr105  1  0.448110  0.781619  0.572201  1
  Zr  Zr106  1  0.836691  0.836898  0.575054  1
  Zr  Zr107  1  0.757952  0.091469  0.598993  1
  Zr  Zr108  1  0.091285  0.758136  0.598993  1
  Zr  Zr109  1  0.214597  0.548142  0.639941  1
  Zr  Zr110  1  0.547930  0.214809  0.639941  1
  Zr  Zr111  1  0.470444  0.470628  0.665262  1
  Zr  Zr112  1  0.825835  0.492666  0.637894  1
  Zr  Zr113  1  0.159168  0.159333  0.637894  1
  Zr  Zr114  1  0.492502  0.826000  0.637894  1
  Zr  Zr115  1  0.881263  0.881475  0.639941  1
  Zr  Zr116  1  0.803777  0.137294  0.665262  1
  Zr  Zr117  1  0.137111  0.803961  0.665262  1
  Zr  Zr118  1  0.067811  0.401328  0.625827  1
  Zr  Zr119  1  0.401145  0.067995  0.625827  1
  Zr  Zr120  1  0.310093  0.310271  0.651317  1
  Zr  Zr121  1  0.678779  0.345600  0.622534  1
  Zr  Zr122  1  0.012113  0.012267  0.622534  1
  Zr  Zr123  1  0.345446  0.678934  0.622534  1
  Zr  Zr124  1  0.734478  0.734662  0.625827  1
  Zr  Zr125  1  0.643426  0.976937  0.651317  1
  Zr  Zr126  1  0.976760  0.643604  0.651317  1
  Zr  Zr127  1  0.111990  0.445507  0.691483  1
  Zr  Zr128  1  0.445324  0.112173  0.691483  1
  Zr  Zr129  1  0.353327  0.353523  0.713383  1
  Zr  Zr130  1  0.722654  0.389448  0.686000  1
  Zr  Zr131  1  0.055988  0.056115  0.686000  1
  Zr  Zr132  1  0.389321  0.722781  0.686000  1
  Zr  Zr133  1  0.778657  0.778840  0.691483  1
  Zr  Zr134  1  0.686660  0.020190  0.713383  1
  Zr  Zr135  1  0.019993  0.686857  0.713383  1
  Zr  Zr136  1  0.963228  0.296723  0.677148  1
  Zr  Zr137  1  0.296562  0.963389  0.677148  1
  Zr  Zr138  1  0.203031  0.203179  0.701735  1
  Zr  Zr139  1  0.588934  0.255852  0.702571  1
  Zr  Zr140  1  0.922268  0.922518  0.702571  1
  Zr  Zr141  1  0.255601  0.589185  0.702571  1
  Zr  Zr142  1  0.629895  0.630056  0.677148  1
  Zr  Zr143  1  0.536364  0.869846  0.701735  1
  Zr  Zr144  1  0.869698  0.536512  0.701735  1
