# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.07746069
_cell_length_b   16.87213451
_cell_length_c   45.89024200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.24837257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr156
_cell_volume   8097.44206197
_cell_formula_units_Z   156
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  0.464381  0.737709  0.302110  1
  Zr  Zr2  1  0.964381  0.737709  0.302110  1
  Zr  Zr3  1  0.884130  0.079261  0.291931  1
  Zr  Zr4  1  0.298834  0.422727  0.282115  1
  Zr  Zr5  1  0.384130  0.079261  0.291931  1
  Zr  Zr6  1  0.798834  0.422727  0.282115  1
  Zr  Zr7  1  0.202027  0.579194  0.291920  1
  Zr  Zr8  1  0.702027  0.579194  0.291920  1
  Zr  Zr9  1  0.630760  0.922826  0.282098  1
  Zr  Zr10  1  0.780155  0.237652  0.302088  1
  Zr  Zr11  1  0.130760  0.922826  0.282098  1
  Zr  Zr12  1  0.280155  0.237652  0.302088  1
  Zr  Zr13  1  0.201622  0.719991  0.336788  1
  Zr  Zr14  1  0.701622  0.719991  0.336788  1
  Zr  Zr15  1  0.622312  0.059362  0.325935  1
  Zr  Zr16  1  0.038995  0.396804  0.313384  1
  Zr  Zr17  1  0.122312  0.059362  0.325935  1
  Zr  Zr18  1  0.538995  0.396804  0.313384  1
  Zr  Zr19  1  0.943936  0.559380  0.325919  1
  Zr  Zr20  1  0.443936  0.559380  0.325919  1
  Zr  Zr21  1  0.364582  0.896793  0.313350  1
  Zr  Zr22  1  0.525289  0.220030  0.336772  1
  Zr  Zr23  1  0.864582  0.896793  0.313350  1
  Zr  Zr24  1  0.025289  0.220030  0.336772  1
  Zr  Zr25  1  0.937570  0.698226  0.371264  1
  Zr  Zr26  1  0.437570  0.698226  0.371264  1
  Zr  Zr27  1  0.358581  0.037889  0.359529  1
  Zr  Zr28  1  0.780103  0.378915  0.348777  1
  Zr  Zr29  1  0.858581  0.037889  0.359529  1
  Zr  Zr30  1  0.280103  0.378915  0.348777  1
  Zr  Zr31  1  0.686223  0.537892  0.359519  1
  Zr  Zr32  1  0.186223  0.537892  0.359519  1
  Zr  Zr33  1  0.105702  0.878927  0.348756  1
  Zr  Zr34  1  0.267589  0.198242  0.371247  1
  Zr  Zr35  1  0.605702  0.878927  0.348756  1
  Zr  Zr36  1  0.767589  0.198242  0.371247  1
  Zr  Zr37  1  0.676914  0.677560  0.406136  1
  Zr  Zr38  1  0.176914  0.677560  0.406136  1
  Zr  Zr39  1  0.097596  0.018029  0.394971  1
  Zr  Zr40  1  0.517607  0.358101  0.383293  1
  Zr  Zr41  1  0.597596  0.018029  0.394971  1
  Zr  Zr42  1  0.017607  0.358101  0.383293  1
  Zr  Zr43  1  0.427393  0.518042  0.394956  1
  Zr  Zr44  1  0.927393  0.518042  0.394956  1
  Zr  Zr45  1  0.847429  0.858118  0.383268  1
  Zr  Zr46  1  0.007609  0.177566  0.406118  1
  Zr  Zr47  1  0.347429  0.858118  0.383268  1
  Zr  Zr48  1  0.507609  0.177566  0.406118  1
  Zr  Zr49  1  0.416711  0.657565  0.440721  1
  Zr  Zr50  1  0.916711  0.657565  0.440721  1
  Zr  Zr51  1  0.836818  0.997551  0.429152  1
  Zr  Zr52  1  0.256812  0.337403  0.417730  1
  Zr  Zr53  1  0.336818  0.997551  0.429152  1
  Zr  Zr54  1  0.756812  0.337403  0.417730  1
  Zr  Zr55  1  0.167721  0.497566  0.429139  1
  Zr  Zr56  1  0.667721  0.497566  0.429139  1
  Zr  Zr57  1  0.587558  0.837415  0.417710  1
  Zr  Zr58  1  0.747854  0.157578  0.440704  1
  Zr  Zr59  1  0.087558  0.837415  0.417710  1
  Zr  Zr60  1  0.247854  0.157578  0.440704  1
  Zr  Zr61  1  0.156377  0.636975  0.475253  1
  Zr  Zr62  1  0.656377  0.636975  0.475253  1
  Zr  Zr63  1  0.576520  0.977081  0.463793  1
  Zr  Zr64  1  0.996697  0.317247  0.452292  1
  Zr  Zr65  1  0.076520  0.977081  0.463793  1
  Zr  Zr66  1  0.496697  0.317247  0.452292  1
  Zr  Zr67  1  0.907579  0.477090  0.463778  1
  Zr  Zr68  1  0.407579  0.477090  0.463778  1
  Zr  Zr69  1  0.327556  0.817259  0.452273  1
  Zr  Zr70  1  0.487626  0.136984  0.475235  1
  Zr  Zr71  1  0.827556  0.817259  0.452273  1
  Zr  Zr72  1  0.987626  0.136984  0.475235  1
  Zr  Zr73  1  0.896266  0.616620  0.509816  1
  Zr  Zr74  1  0.396266  0.616620  0.509816  1
  Zr  Zr75  1  0.316330  0.956733  0.498322  1
  Zr  Zr76  1  0.736366  0.296845  0.486832  1
  Zr  Zr77  1  0.816330  0.956733  0.498322  1
  Zr  Zr78  1  0.236366  0.296845  0.486832  1
  Zr  Zr79  1  0.647455  0.456745  0.498308  1
  Zr  Zr80  1  0.147455  0.456745  0.498308  1
  Zr  Zr81  1  0.067518  0.796858  0.486814  1
  Zr  Zr82  1  0.227418  0.116632  0.509798  1
  Zr  Zr83  1  0.567518  0.796858  0.486814  1
  Zr  Zr84  1  0.727418  0.116632  0.509798  1
  Zr  Zr85  1  0.636228  0.596218  0.544357  1
  Zr  Zr86  1  0.136228  0.596218  0.544357  1
  Zr  Zr87  1  0.056206  0.936387  0.532851  1
  Zr  Zr88  1  0.476158  0.276494  0.521395  1
  Zr  Zr89  1  0.556206  0.936387  0.532851  1
  Zr  Zr90  1  0.976158  0.276494  0.521395  1
  Zr  Zr91  1  0.387264  0.436397  0.532837  1
  Zr  Zr92  1  0.887264  0.436397  0.532837  1
  Zr  Zr93  1  0.807407  0.776503  0.521377  1
  Zr  Zr94  1  0.967087  0.096230  0.544338  1
  Zr  Zr95  1  0.307407  0.776503  0.521377  1
  Zr  Zr96  1  0.467087  0.096230  0.544338  1
  Zr  Zr97  1  0.376226  0.576062  0.578920  1
  Zr  Zr98  1  0.876226  0.576062  0.578920  1
  Zr  Zr99  1  0.796063  0.915911  0.567490  1
  Zr  Zr100  1  0.215931  0.255900  0.555926  1
  Zr  Zr101  1  0.296063  0.915911  0.567490  1
  Zr  Zr102  1  0.715931  0.255900  0.555926  1
  Zr  Zr103  1  0.126966  0.415926  0.567477  1
  Zr  Zr104  1  0.626966  0.415926  0.567477  1
  Zr  Zr105  1  0.547073  0.755912  0.555908  1
  Zr  Zr106  1  0.706973  0.076075  0.578900  1
  Zr  Zr107  1  0.047073  0.755912  0.555908  1
  Zr  Zr108  1  0.206973  0.076075  0.578900  1
  Zr  Zr109  1  0.116356  0.555360  0.613362  1
  Zr  Zr110  1  0.616356  0.555360  0.613362  1
  Zr  Zr111  1  0.536391  0.895435  0.601674  1
  Zr  Zr112  1  0.956175  0.235912  0.590511  1
  Zr  Zr113  1  0.036391  0.895435  0.601674  1
  Zr  Zr114  1  0.456175  0.235912  0.590511  1
  Zr  Zr115  1  0.866188  0.395448  0.601659  1
  Zr  Zr116  1  0.366188  0.395448  0.601659  1
  Zr  Zr117  1  0.286870  0.735918  0.590494  1
  Zr  Zr118  1  0.446177  0.055376  0.613337  1
  Zr  Zr119  1  0.786870  0.735918  0.590494  1
  Zr  Zr120  1  0.946177  0.055376  0.613337  1
  Zr  Zr121  1  0.858083  0.534550  0.647874  1
  Zr  Zr122  1  0.358083  0.534550  0.647874  1
  Zr  Zr123  1  0.277561  0.875586  0.637111  1
  Zr  Zr124  1  0.696195  0.215236  0.625383  1
  Zr  Zr125  1  0.777561  0.875586  0.637111  1
  Zr  Zr126  1  0.196195  0.215236  0.625383  1
  Zr  Zr127  1  0.605204  0.375588  0.637101  1
  Zr  Zr128  1  0.105204  0.375588  0.637101  1
  Zr  Zr129  1  0.026214  0.715251  0.625366  1
  Zr  Zr130  1  0.183682  0.034562  0.647853  1
  Zr  Zr131  1  0.526214  0.715251  0.625366  1
  Zr  Zr132  1  0.683682  0.034562  0.647853  1
  Zr  Zr133  1  0.599203  0.516685  0.683280  1
  Zr  Zr134  1  0.099203  0.516685  0.683280  1
  Zr  Zr135  1  0.019848  0.854097  0.670711  1
  Zr  Zr136  1  0.438495  0.193448  0.659858  1
  Zr  Zr137  1  0.519848  0.854097  0.670711  1
  Zr  Zr138  1  0.938495  0.193448  0.659858  1
  Zr  Zr139  1  0.341472  0.354116  0.670695  1
  Zr  Zr140  1  0.841472  0.354116  0.670695  1
  Zr  Zr141  1  0.762163  0.693487  0.659842  1
  Zr  Zr142  1  0.924789  0.016674  0.683246  1
  Zr  Zr143  1  0.262163  0.693487  0.659842  1
  Zr  Zr144  1  0.424789  0.016674  0.683246  1
  Zr  Zr145  1  0.333024  0.490652  0.714532  1
  Zr  Zr146  1  0.833024  0.490652  0.714532  1
  Zr  Zr147  1  0.761758  0.834284  0.704710  1
  Zr  Zr148  1  0.183629  0.175826  0.694542  1
  Zr  Zr149  1  0.261758  0.834284  0.704710  1
  Zr  Zr150  1  0.683629  0.175826  0.694542  1
  Zr  Zr151  1  0.079655  0.334217  0.704699  1
  Zr  Zr152  1  0.579655  0.334217  0.704699  1
  Zr  Zr153  1  0.499403  0.675768  0.694520  1
  Zr  Zr154  1  0.664950  0.990750  0.714515  1
  Zr  Zr155  1  0.999403  0.675768  0.694520  1
  Zr  Zr156  1  0.164950  0.990750  0.714515  1
