# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.64463647
_cell_length_b   14.04973879
_cell_length_c   46.94228831
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   126.35077575
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr168
_cell_volume   8841.3836704
_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  0.581415  0.034716  0.307627  1
  Zr  Zr2  1  0.248081  0.034716  0.307627  1
  Zr  Zr3  1  0.180105  0.565964  0.294113  1
  Zr  Zr4  1  0.914748  0.034716  0.307627  1
  Zr  Zr5  1  0.846771  0.565964  0.294113  1
  Zr  Zr6  1  0.513438  0.565964  0.294113  1
  Zr  Zr7  1  0.764319  0.300897  0.301520  1
  Zr  Zr8  1  0.430986  0.300897  0.301520  1
  Zr  Zr9  1  0.364493  0.829428  0.287847  1
  Zr  Zr10  1  0.097653  0.300897  0.301520  1
  Zr  Zr11  1  0.031159  0.829428  0.287847  1
  Zr  Zr12  1  0.697826  0.829428  0.287847  1
  Zr  Zr13  1  0.384874  0.978374  0.337699  1
  Zr  Zr14  1  0.051541  0.978374  0.337699  1
  Zr  Zr15  1  0.982158  0.504978  0.321577  1
  Zr  Zr16  1  0.718208  0.978374  0.337699  1
  Zr  Zr17  1  0.648825  0.504978  0.321577  1
  Zr  Zr18  1  0.315492  0.504978  0.321577  1
  Zr  Zr19  1  0.567628  0.239866  0.328925  1
  Zr  Zr20  1  0.234295  0.239866  0.328925  1
  Zr  Zr21  1  0.166021  0.769387  0.314262  1
  Zr  Zr22  1  0.900961  0.239866  0.328925  1
  Zr  Zr23  1  0.832688  0.769387  0.314262  1
  Zr  Zr24  1  0.499355  0.769387  0.314262  1
  Zr  Zr25  1  0.186554  0.915845  0.368967  1
  Zr  Zr26  1  0.853220  0.915845  0.368967  1
  Zr  Zr27  1  0.784653  0.445623  0.353767  1
  Zr  Zr28  1  0.519887  0.915845  0.368967  1
  Zr  Zr29  1  0.451319  0.445623  0.353767  1
  Zr  Zr30  1  0.117986  0.445623  0.353767  1
  Zr  Zr31  1  0.371469  0.181122  0.361370  1
  Zr  Zr32  1  0.038136  0.181122  0.361370  1
  Zr  Zr33  1  0.970449  0.710820  0.346440  1
  Zr  Zr34  1  0.704802  0.181122  0.361370  1
  Zr  Zr35  1  0.637116  0.710820  0.346440  1
  Zr  Zr36  1  0.303783  0.710820  0.346440  1
  Zr  Zr37  1  0.988653  0.855316  0.400731  1
  Zr  Zr38  1  0.655319  0.855316  0.400731  1
  Zr  Zr39  1  0.587303  0.384594  0.384430  1
  Zr  Zr40  1  0.321986  0.855316  0.400731  1
  Zr  Zr41  1  0.253970  0.384594  0.384430  1
  Zr  Zr42  1  0.920637  0.384594  0.384430  1
  Zr  Zr43  1  0.175316  0.120419  0.392522  1
  Zr  Zr44  1  0.841982  0.120419  0.392522  1
  Zr  Zr45  1  0.773299  0.649933  0.376967  1
  Zr  Zr46  1  0.508649  0.120419  0.392522  1
  Zr  Zr47  1  0.439966  0.649933  0.376967  1
  Zr  Zr48  1  0.106633  0.649933  0.376967  1
  Zr  Zr49  1  0.791780  0.794900  0.432017  1
  Zr  Zr50  1  0.458447  0.794900  0.432017  1
  Zr  Zr51  1  0.390109  0.324794  0.416416  1
  Zr  Zr52  1  0.125114  0.794900  0.432017  1
  Zr  Zr53  1  0.056776  0.324794  0.416416  1
  Zr  Zr54  1  0.723442  0.324794  0.416416  1
  Zr  Zr55  1  0.978553  0.059930  0.424246  1
  Zr  Zr56  1  0.645219  0.059930  0.424246  1
  Zr  Zr57  1  0.576984  0.589461  0.408729  1
  Zr  Zr58  1  0.311886  0.059930  0.424246  1
  Zr  Zr59  1  0.243651  0.589461  0.408729  1
  Zr  Zr60  1  0.910318  0.589461  0.408729  1
  Zr  Zr61  1  0.594810  0.734478  0.463531  1
  Zr  Zr62  1  0.261477  0.734478  0.463531  1
  Zr  Zr63  1  0.193341  0.264674  0.447691  1
  Zr  Zr64  1  0.928143  0.734478  0.463531  1
  Zr  Zr65  1  0.860008  0.264674  0.447691  1
  Zr  Zr66  1  0.526674  0.264674  0.447691  1
  Zr  Zr67  1  0.781880  0.999716  0.455633  1
  Zr  Zr68  1  0.448547  0.999716  0.455633  1
  Zr  Zr69  1  0.380102  0.529450  0.439891  1
  Zr  Zr70  1  0.115213  0.999716  0.455633  1
  Zr  Zr71  1  0.046769  0.529450  0.439891  1
  Zr  Zr72  1  0.713436  0.529450  0.439891  1
  Zr  Zr73  1  0.398043  0.674199  0.494976  1
  Zr  Zr74  1  0.064710  0.674199  0.494976  1
  Zr  Zr75  1  0.996421  0.204294  0.479295  1
  Zr  Zr76  1  0.731376  0.674199  0.494976  1
  Zr  Zr77  1  0.663088  0.204294  0.479295  1
  Zr  Zr78  1  0.329755  0.204294  0.479295  1
  Zr  Zr79  1  0.584941  0.939208  0.487156  1
  Zr  Zr80  1  0.251608  0.939208  0.487156  1
  Zr  Zr81  1  0.183375  0.469237  0.471465  1
  Zr  Zr82  1  0.918274  0.939208  0.487156  1
  Zr  Zr83  1  0.850042  0.469237  0.471465  1
  Zr  Zr84  1  0.516708  0.469237  0.471465  1
  Zr  Zr85  1  0.201203  0.614021  0.526392  1
  Zr  Zr86  1  0.867870  0.614021  0.526392  1
  Zr  Zr87  1  0.799637  0.144050  0.510702  1
  Zr  Zr88  1  0.534537  0.614021  0.526392  1
  Zr  Zr89  1  0.466304  0.144050  0.510702  1
  Zr  Zr90  1  0.132971  0.144050  0.510702  1
  Zr  Zr91  1  0.388157  0.878964  0.518562  1
  Zr  Zr92  1  0.054824  0.878964  0.518562  1
  Zr  Zr93  1  0.986535  0.409059  0.502881  1
  Zr  Zr94  1  0.721490  0.878964  0.518562  1
  Zr  Zr95  1  0.653202  0.409059  0.502881  1
  Zr  Zr96  1  0.319869  0.409059  0.502881  1
  Zr  Zr97  1  1.004476  0.553808  0.557967  1
  Zr  Zr98  1  0.671143  0.553808  0.557967  1
  Zr  Zr99  1  0.602698  0.083542  0.542224  1
  Zr  Zr100  1  0.337809  0.553808  0.557967  1
  Zr  Zr101  1  0.269365  0.083542  0.542224  1
  Zr  Zr102  1  0.936032  0.083542  0.542224  1
  Zr  Zr103  1  0.191237  0.818584  0.550166  1
  Zr  Zr104  1  0.857904  0.818584  0.550166  1
  Zr  Zr105  1  0.789768  0.348779  0.534326  1
  Zr  Zr106  1  0.524571  0.818584  0.550166  1
  Zr  Zr107  1  0.456435  0.348779  0.534326  1
  Zr  Zr108  1  0.123102  0.348779  0.534326  1
  Zr  Zr109  1  0.807594  0.493797  0.589128  1
  Zr  Zr110  1  0.474261  0.493797  0.589128  1
  Zr  Zr111  1  0.406026  0.023328  0.573611  1
  Zr  Zr112  1  0.140927  0.493797  0.589128  1
  Zr  Zr113  1  0.072692  0.023328  0.573611  1
  Zr  Zr114  1  0.739359  0.023328  0.573611  1
  Zr  Zr115  1  0.994469  0.758463  0.581441  1
  Zr  Zr116  1  0.661136  0.758463  0.581441  1
  Zr  Zr117  1  0.592798  0.288358  0.565840  1
  Zr  Zr118  1  0.327803  0.758463  0.581441  1
  Zr  Zr119  1  0.259465  0.288358  0.565840  1
  Zr  Zr120  1  0.926131  0.288358  0.565840  1
  Zr  Zr121  1  0.611279  0.433325  0.620890  1
  Zr  Zr122  1  0.277946  0.433325  0.620890  1
  Zr  Zr123  1  0.209263  0.962839  0.605335  1
  Zr  Zr124  1  0.944612  0.433325  0.620890  1
  Zr  Zr125  1  0.875930  0.962839  0.605335  1
  Zr  Zr126  1  0.542596  0.962839  0.605335  1
  Zr  Zr127  1  0.797275  0.698664  0.613427  1
  Zr  Zr128  1  0.463942  0.698664  0.613427  1
  Zr  Zr129  1  0.395926  0.227941  0.597126  1
  Zr  Zr130  1  0.130608  0.698664  0.613427  1
  Zr  Zr131  1  0.062592  0.227941  0.597126  1
  Zr  Zr132  1  0.729259  0.227941  0.597126  1
  Zr  Zr133  1  0.414129  0.372438  0.651417  1
  Zr  Zr134  1  0.080796  0.372438  0.651417  1
  Zr  Zr135  1  0.013109  0.902136  0.636487  1
  Zr  Zr136  1  0.747462  0.372438  0.651417  1
  Zr  Zr137  1  0.679776  0.902136  0.636487  1
  Zr  Zr138  1  0.346443  0.902136  0.636487  1
  Zr  Zr139  1  0.599926  0.637635  0.644090  1
  Zr  Zr140  1  0.266592  0.637635  0.644090  1
  Zr  Zr141  1  0.198025  0.167413  0.628890  1
  Zr  Zr142  1  0.933259  0.637635  0.644090  1
  Zr  Zr143  1  0.864691  0.167413  0.628890  1
  Zr  Zr144  1  0.531358  0.167413  0.628890  1
  Zr  Zr145  1  0.218557  0.313871  0.683595  1
  Zr  Zr146  1  0.885224  0.313871  0.683595  1
  Zr  Zr147  1  0.816950  0.843392  0.668932  1
  Zr  Zr148  1  0.551890  0.313871  0.683595  1
  Zr  Zr149  1  0.483617  0.843392  0.668932  1
  Zr  Zr150  1  0.150284  0.843392  0.668932  1
  Zr  Zr151  1  0.402420  0.578280  0.676280  1
  Zr  Zr152  1  0.069087  0.578280  0.676280  1
  Zr  Zr153  1  0.999704  0.104884  0.660158  1
  Zr  Zr154  1  0.735753  0.578280  0.676280  1
  Zr  Zr155  1  0.666371  0.104884  0.660158  1
  Zr  Zr156  1  0.333037  0.104884  0.660158  1
  Zr  Zr157  1  0.020086  0.253830  0.710010  1
  Zr  Zr158  1  0.686752  0.253830  0.710010  1
  Zr  Zr159  1  0.620259  0.782361  0.696337  1
  Zr  Zr160  1  0.353419  0.253830  0.710010  1
  Zr  Zr161  1  0.286926  0.782361  0.696337  1
  Zr  Zr162  1  0.953592  0.782361  0.696337  1
  Zr  Zr163  1  0.204474  0.517294  0.703744  1
  Zr  Zr164  1  0.871140  0.517294  0.703744  1
  Zr  Zr165  1  0.803164  0.048542  0.690230  1
  Zr  Zr166  1  0.537807  0.517294  0.703744  1
  Zr  Zr167  1  0.469830  0.048542  0.690230  1
  Zr  Zr168  1  0.136497  0.048542  0.690230  1
