# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.96967644
_cell_length_b   12.22743274
_cell_length_c   46.94456076
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   65.04756489
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr144
_cell_volume   7270.27033414
_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  0.622146  0.405586  0.300137  1
  Zr  Zr2  1  0.004167  0.430125  0.288243  1
  Zr  Zr3  1  0.395754  0.450164  0.277562  1
  Zr  Zr4  1  0.622146  0.905586  0.300137  1
  Zr  Zr5  1  0.004167  0.930125  0.288243  1
  Zr  Zr6  1  0.395754  0.950164  0.277562  1
  Zr  Zr7  1  0.560878  0.180931  0.287079  1
  Zr  Zr8  1  0.952712  0.205156  0.275939  1
  Zr  Zr9  1  0.177115  0.159335  0.298110  1
  Zr  Zr10  1  0.560878  0.680931  0.287079  1
  Zr  Zr11  1  0.952712  0.705156  0.275939  1
  Zr  Zr12  1  0.177115  0.659335  0.298110  1
  Zr  Zr13  1  0.455778  0.351177  0.339587  1
  Zr  Zr14  1  0.841485  0.369381  0.326807  1
  Zr  Zr15  1  0.231317  0.389203  0.312202  1
  Zr  Zr16  1  0.455778  0.851177  0.339587  1
  Zr  Zr17  1  0.841485  0.869381  0.326807  1
  Zr  Zr18  1  0.231317  0.889203  0.312202  1
  Zr  Zr19  1  0.402165  0.124539  0.324446  1
  Zr  Zr20  1  0.788908  0.137300  0.311030  1
  Zr  Zr21  1  0.014445  0.102465  0.337705  1
  Zr  Zr22  1  0.402165  0.624539  0.324446  1
  Zr  Zr23  1  0.788908  0.637300  0.311030  1
  Zr  Zr24  1  0.014445  0.602465  0.337705  1
  Zr  Zr25  1  0.291791  0.288754  0.377595  1
  Zr  Zr26  1  0.680212  0.307560  0.364828  1
  Zr  Zr27  1  0.067659  0.327869  0.351186  1
  Zr  Zr28  1  0.291791  0.788754  0.377595  1
  Zr  Zr29  1  0.680212  0.807560  0.364828  1
  Zr  Zr30  1  0.067659  0.827869  0.351186  1
  Zr  Zr31  1  0.242439  0.061040  0.362438  1
  Zr  Zr32  1  0.627190  0.082530  0.350678  1
  Zr  Zr33  1  0.855078  0.040891  0.375891  1
  Zr  Zr34  1  0.242439  0.561040  0.362438  1
  Zr  Zr35  1  0.627190  0.582530  0.350678  1
  Zr  Zr36  1  0.855078  0.540891  0.375891  1
  Zr  Zr37  1  0.129556  0.228633  0.415990  1
  Zr  Zr38  1  0.516605  0.249331  0.403693  1
  Zr  Zr39  1  0.904635  0.268583  0.391010  1
  Zr  Zr40  1  0.129556  0.728633  0.415990  1
  Zr  Zr41  1  0.516605  0.749331  0.403693  1
  Zr  Zr42  1  0.904635  0.768583  0.391010  1
  Zr  Zr43  1  0.080335  1.001260  0.401423  1
  Zr  Zr44  1  0.467347  0.022094  0.389058  1
  Zr  Zr45  1  0.692893  0.981649  0.414427  1
  Zr  Zr46  1  0.080335  0.501260  0.401423  1
  Zr  Zr47  1  0.467347  0.522094  0.389058  1
  Zr  Zr48  1  0.692893  0.481649  0.414427  1
  Zr  Zr49  1  0.967302  0.168933  0.454854  1
  Zr  Zr50  1  0.354226  0.189213  0.442067  1
  Zr  Zr51  1  0.741858  0.208704  0.429221  1
  Zr  Zr52  1  0.967302  0.668933  0.454854  1
  Zr  Zr53  1  0.354226  0.689213  0.442067  1
  Zr  Zr54  1  0.741858  0.708704  0.429221  1
  Zr  Zr55  1  0.918159  0.942103  0.440146  1
  Zr  Zr56  1  0.305095  0.962150  0.427046  1
  Zr  Zr57  1  0.530539  0.922262  0.453037  1
  Zr  Zr58  1  0.918159  0.442103  0.440146  1
  Zr  Zr59  1  0.305095  0.462150  0.427046  1
  Zr  Zr60  1  0.530539  0.422262  0.453037  1
  Zr  Zr61  1  0.804751  0.109301  0.493391  1
  Zr  Zr62  1  0.192215  0.129126  0.480449  1
  Zr  Zr63  1  0.579626  0.149068  0.467798  1
  Zr  Zr64  1  0.804751  0.609301  0.493391  1
  Zr  Zr65  1  0.192215  0.629126  0.480449  1
  Zr  Zr66  1  0.579626  0.649068  0.467798  1
  Zr  Zr67  1  0.755903  0.882177  0.478603  1
  Zr  Zr68  1  0.143203  0.902052  0.465638  1
  Zr  Zr69  1  0.368390  0.862339  0.491336  1
  Zr  Zr70  1  0.755903  0.382177  0.478603  1
  Zr  Zr71  1  0.143203  0.402052  0.465638  1
  Zr  Zr72  1  0.368390  0.362339  0.491336  1
  Zr  Zr73  1  0.642565  0.049643  0.532003  1
  Zr  Zr74  1  0.029866  0.069519  0.519037  1
  Zr  Zr75  1  0.417379  0.089357  0.506304  1
  Zr  Zr76  1  0.642565  0.549643  0.532003  1
  Zr  Zr77  1  0.029866  0.569519  0.519037  1
  Zr  Zr78  1  0.417379  0.589357  0.506304  1
  Zr  Zr79  1  0.593554  0.822570  0.517192  1
  Zr  Zr80  1  0.981017  0.842394  0.504249  1
  Zr  Zr81  1  0.206142  0.802627  0.529843  1
  Zr  Zr82  1  0.593554  0.322570  0.517192  1
  Zr  Zr83  1  0.981017  0.342394  0.504249  1
  Zr  Zr84  1  0.206142  0.302627  0.529843  1
  Zr  Zr85  1  0.480673  0.989545  0.570595  1
  Zr  Zr86  1  0.867609  0.009592  0.557495  1
  Zr  Zr87  1  0.255229  0.029433  0.544603  1
  Zr  Zr88  1  0.480673  0.489545  0.570595  1
  Zr  Zr89  1  0.867609  0.509592  0.557495  1
  Zr  Zr90  1  0.255229  0.529433  0.544603  1
  Zr  Zr91  1  0.431542  0.762483  0.555573  1
  Zr  Zr92  1  0.818466  0.782763  0.542787  1
  Zr  Zr93  1  0.043910  0.742991  0.568420  1
  Zr  Zr94  1  0.431542  0.262483  0.555573  1
  Zr  Zr95  1  0.818466  0.282763  0.542787  1
  Zr  Zr96  1  0.043910  0.242991  0.568420  1
  Zr  Zr97  1  0.318421  0.929601  0.608582  1
  Zr  Zr98  1  0.705433  0.950435  0.596218  1
  Zr  Zr99  1  0.092875  0.970047  0.583213  1
  Zr  Zr100  1  0.318421  0.429601  0.608582  1
  Zr  Zr101  1  0.705433  0.450435  0.596218  1
  Zr  Zr102  1  0.092875  0.470047  0.583213  1
  Zr  Zr103  1  0.269164  0.702364  0.593948  1
  Zr  Zr104  1  0.656212  0.723062  0.581651  1
  Zr  Zr105  1  0.881133  0.683112  0.606631  1
  Zr  Zr106  1  0.269164  0.202364  0.593948  1
  Zr  Zr107  1  0.656212  0.223062  0.581651  1
  Zr  Zr108  1  0.881133  0.183112  0.606631  1
  Zr  Zr109  1  0.158578  0.869166  0.646963  1
  Zr  Zr110  1  0.543330  0.890656  0.635202  1
  Zr  Zr111  1  0.930690  0.910805  0.621750  1
  Zr  Zr112  1  0.158578  0.369166  0.646963  1
  Zr  Zr113  1  0.543330  0.390656  0.635202  1
  Zr  Zr114  1  0.930690  0.410805  0.621750  1
  Zr  Zr115  1  0.105557  0.644135  0.632813  1
  Zr  Zr116  1  0.493977  0.662942  0.620045  1
  Zr  Zr117  1  0.718110  0.623827  0.646454  1
  Zr  Zr118  1  0.105557  0.144135  0.632813  1
  Zr  Zr119  1  0.493977  0.162942  0.620045  1
  Zr  Zr120  1  0.718110  0.123827  0.646454  1
  Zr  Zr121  1  0.996861  0.814395  0.686610  1
  Zr  Zr122  1  0.383604  0.827156  0.673195  1
  Zr  Zr123  1  0.771323  0.849230  0.659936  1
  Zr  Zr124  1  0.996861  0.314395  0.686610  1
  Zr  Zr125  1  0.383604  0.327156  0.673195  1
  Zr  Zr126  1  0.771323  0.349230  0.659936  1
  Zr  Zr127  1  0.944283  0.582314  0.670833  1
  Zr  Zr128  1  0.329991  0.600518  0.658053  1
  Zr  Zr129  1  0.554451  0.562493  0.685439  1
  Zr  Zr130  1  0.944283  0.082314  0.670833  1
  Zr  Zr131  1  0.329991  0.100518  0.658053  1
  Zr  Zr132  1  0.554451  0.062493  0.685439  1
  Zr  Zr133  1  0.833056  0.746540  0.721702  1
  Zr  Zr134  1  0.224890  0.770764  0.710561  1
  Zr  Zr135  1  0.608653  0.792361  0.699530  1
  Zr  Zr136  1  0.833056  0.246540  0.721702  1
  Zr  Zr137  1  0.224890  0.270764  0.710561  1
  Zr  Zr138  1  0.608653  0.292361  0.699530  1
  Zr  Zr139  1  0.781602  0.521571  0.709397  1
  Zr  Zr140  1  0.163622  0.546110  0.697504  1
  Zr  Zr141  1  0.390014  0.501531  0.720078  1
  Zr  Zr142  1  0.781602  0.021571  0.709397  1
  Zr  Zr143  1  0.163622  0.046110  0.697504  1
  Zr  Zr144  1  0.390014  0.001531  0.720078  1
