# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.67889281
_cell_length_b   14.16890375
_cell_length_c   46.81027912
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   53.95032617
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr168
_cell_volume   8943.93295512
_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  0.569221  0.311449  0.301181  1
  Zr  Zr2  1  0.235888  0.311449  0.301181  1
  Zr  Zr3  1  0.636986  0.842314  0.286891  1
  Zr  Zr4  1  0.902555  0.311449  0.301181  1
  Zr  Zr5  1  0.303653  0.842314  0.286891  1
  Zr  Zr6  1  0.970320  0.842314  0.286891  1
  Zr  Zr7  1  0.417619  0.044218  0.307280  1
  Zr  Zr8  1  0.084286  0.044218  0.307280  1
  Zr  Zr9  1  0.487522  0.576786  0.293377  1
  Zr  Zr10  1  0.750953  0.044218  0.307280  1
  Zr  Zr11  1  0.154188  0.576786  0.293377  1
  Zr  Zr12  1  0.820855  0.576786  0.293377  1
  Zr  Zr13  1  0.432898  0.250943  0.329905  1
  Zr  Zr14  1  0.099564  0.250943  0.329905  1
  Zr  Zr15  1  0.503892  0.778725  0.314812  1
  Zr  Zr16  1  0.766231  0.250943  0.329905  1
  Zr  Zr17  1  0.170559  0.778725  0.314812  1
  Zr  Zr18  1  0.837225  0.778725  0.314812  1
  Zr  Zr19  1  0.281640  0.989675  0.338928  1
  Zr  Zr20  1  0.948306  0.989675  0.338928  1
  Zr  Zr21  1  0.351694  0.516021  0.322330  1
  Zr  Zr22  1  0.614973  0.989675  0.338928  1
  Zr  Zr23  1  0.018361  0.516021  0.322330  1
  Zr  Zr24  1  0.685028  0.516021  0.322330  1
  Zr  Zr25  1  0.295688  0.193534  0.362574  1
  Zr  Zr26  1  0.962355  0.193534  0.362574  1
  Zr  Zr27  1  0.363954  0.723496  0.347212  1
  Zr  Zr28  1  0.629022  0.193534  0.362574  1
  Zr  Zr29  1  0.030620  0.723496  0.347212  1
  Zr  Zr30  1  0.697287  0.723496  0.347212  1
  Zr  Zr31  1  0.147400  0.928053  0.369648  1
  Zr  Zr32  1  0.814066  0.928053  0.369648  1
  Zr  Zr33  1  0.214471  0.458587  0.354862  1
  Zr  Zr34  1  0.480733  0.928053  0.369648  1
  Zr  Zr35  1  0.881138  0.458587  0.354862  1
  Zr  Zr36  1  0.547804  0.458587  0.354862  1
  Zr  Zr37  1  0.157571  0.133556  0.393707  1
  Zr  Zr38  1  0.824238  0.133556  0.393707  1
  Zr  Zr39  1  0.226594  0.662531  0.378017  1
  Zr  Zr40  1  0.490905  0.133556  0.393707  1
  Zr  Zr41  1  0.893260  0.662531  0.378017  1
  Zr  Zr42  1  0.559927  0.662531  0.378017  1
  Zr  Zr43  1  0.010964  0.869073  0.401735  1
  Zr  Zr44  1  0.677631  0.869073  0.401735  1
  Zr  Zr45  1  0.079548  0.397378  0.385492  1
  Zr  Zr46  1  0.344298  0.869073  0.401735  1
  Zr  Zr47  1  0.746215  0.397378  0.385492  1
  Zr  Zr48  1  0.412882  0.397378  0.385492  1
  Zr  Zr49  1  0.020223  0.074740  0.424960  1
  Zr  Zr50  1  0.686890  0.074740  0.424960  1
  Zr  Zr51  1  0.088634  0.604067  0.409567  1
  Zr  Zr52  1  0.353556  0.074740  0.424960  1
  Zr  Zr53  1  0.755301  0.604067  0.409567  1
  Zr  Zr54  1  0.421967  0.604067  0.409567  1
  Zr  Zr55  1  0.873815  0.810309  0.432729  1
  Zr  Zr56  1  0.540482  0.810309  0.432729  1
  Zr  Zr57  1  0.942207  0.339763  0.417307  1
  Zr  Zr58  1  0.207148  0.810309  0.432729  1
  Zr  Zr59  1  0.608873  0.339763  0.417307  1
  Zr  Zr60  1  0.275540  0.339763  0.417307  1
  Zr  Zr61  1  0.882889  0.015969  0.456416  1
  Zr  Zr62  1  0.549555  0.015969  0.456416  1
  Zr  Zr63  1  0.951588  0.545147  0.440641  1
  Zr  Zr64  1  0.216222  0.015969  0.456416  1
  Zr  Zr65  1  0.618255  0.545147  0.440641  1
  Zr  Zr66  1  0.284921  0.545147  0.440641  1
  Zr  Zr67  1  0.736820  0.751124  0.464182  1
  Zr  Zr68  1  0.403487  0.751124  0.464182  1
  Zr  Zr69  1  0.805341  0.280614  0.448461  1
  Zr  Zr70  1  0.070154  0.751124  0.464182  1
  Zr  Zr71  1  0.472008  0.280614  0.448461  1
  Zr  Zr72  1  0.138675  0.280614  0.448461  1
  Zr  Zr73  1  0.745744  0.956866  0.487628  1
  Zr  Zr74  1  0.412410  0.956866  0.487628  1
  Zr  Zr75  1  0.814311  0.486340  0.472083  1
  Zr  Zr76  1  0.079077  0.956866  0.487628  1
  Zr  Zr77  1  0.480978  0.486340  0.472083  1
  Zr  Zr78  1  0.147644  0.486340  0.472083  1
  Zr  Zr79  1  0.599615  0.692263  0.495458  1
  Zr  Zr80  1  0.266282  0.692263  0.495458  1
  Zr  Zr81  1  0.668207  0.221627  0.479815  1
  Zr  Zr82  1  0.932948  0.692263  0.495458  1
  Zr  Zr83  1  0.334873  0.221627  0.479815  1
  Zr  Zr84  1  0.001540  0.221627  0.479815  1
  Zr  Zr85  1  0.608531  0.898072  0.518991  1
  Zr  Zr86  1  0.275198  0.898072  0.518991  1
  Zr  Zr87  1  0.677123  0.427436  0.503348  1
  Zr  Zr88  1  0.941865  0.898072  0.518991  1
  Zr  Zr89  1  0.343790  0.427436  0.503348  1
  Zr  Zr90  1  0.010456  0.427436  0.503348  1
  Zr  Zr91  1  0.462427  0.633359  0.526723  1
  Zr  Zr92  1  0.129094  0.633359  0.526723  1
  Zr  Zr93  1  0.530994  0.162832  0.511178  1
  Zr  Zr94  1  0.795760  0.633359  0.526723  1
  Zr  Zr95  1  0.197661  0.162832  0.511178  1
  Zr  Zr96  1  0.864328  0.162832  0.511178  1
  Zr  Zr97  1  0.471397  0.839085  0.550345  1
  Zr  Zr98  1  0.138063  0.839085  0.550345  1
  Zr  Zr99  1  0.539918  0.368575  0.534623  1
  Zr  Zr100  1  0.804730  0.839085  0.550345  1
  Zr  Zr101  1  0.206584  0.368575  0.534623  1
  Zr  Zr102  1  0.873251  0.368575  0.534623  1
  Zr  Zr103  1  0.325150  0.574552  0.558164  1
  Zr  Zr104  1  0.991817  0.574552  0.558164  1
  Zr  Zr105  1  0.393849  0.103729  0.542390  1
  Zr  Zr106  1  0.658483  0.574552  0.558164  1
  Zr  Zr107  1  0.060516  0.103729  0.542390  1
  Zr  Zr108  1  0.727183  0.103729  0.542390  1
  Zr  Zr109  1  0.334531  0.779936  0.581499  1
  Zr  Zr110  1  0.001198  0.779936  0.581499  1
  Zr  Zr111  1  0.402923  0.309389  0.566076  1
  Zr  Zr112  1  0.667865  0.779936  0.581499  1
  Zr  Zr113  1  0.069590  0.309389  0.566076  1
  Zr  Zr114  1  0.736256  0.309389  0.566076  1
  Zr  Zr115  1  0.188104  0.515631  0.589239  1
  Zr  Zr116  1  0.854771  0.515631  0.589239  1
  Zr  Zr117  1  0.256515  0.044959  0.573845  1
  Zr  Zr118  1  0.521437  0.515631  0.589239  1
  Zr  Zr119  1  0.923182  0.044959  0.573845  1
  Zr  Zr120  1  0.589848  0.044959  0.573845  1
  Zr  Zr121  1  0.197190  0.722320  0.613314  1
  Zr  Zr122  1  0.863856  0.722320  0.613314  1
  Zr  Zr123  1  0.265774  0.250626  0.597070  1
  Zr  Zr124  1  0.530523  0.722320  0.613314  1
  Zr  Zr125  1  0.932440  0.250626  0.597070  1
  Zr  Zr126  1  0.599107  0.250626  0.597070  1
  Zr  Zr127  1  0.050144  0.457167  0.620788  1
  Zr  Zr128  1  0.716811  0.457167  0.620788  1
  Zr  Zr129  1  0.119167  0.986143  0.605099  1
  Zr  Zr130  1  0.383478  0.457167  0.620788  1
  Zr  Zr131  1  0.785833  0.986143  0.605099  1
  Zr  Zr132  1  0.452500  0.986143  0.605099  1
  Zr  Zr133  1  0.062267  0.661112  0.643944  1
  Zr  Zr134  1  0.728934  0.661112  0.643944  1
  Zr  Zr135  1  0.129338  0.191645  0.629158  1
  Zr  Zr136  1  0.395600  0.661112  0.643944  1
  Zr  Zr137  1  0.796005  0.191645  0.629158  1
  Zr  Zr138  1  0.462672  0.191645  0.629158  1
  Zr  Zr139  1  0.912784  0.396202  0.651594  1
  Zr  Zr140  1  0.579451  0.396202  0.651594  1
  Zr  Zr141  1  0.981050  0.926165  0.636232  1
  Zr  Zr142  1  0.246118  0.396202  0.651594  1
  Zr  Zr143  1  0.647716  0.926165  0.636232  1
  Zr  Zr144  1  0.314383  0.926165  0.636232  1
  Zr  Zr145  1  0.925044  0.603678  0.676476  1
  Zr  Zr146  1  0.591710  0.603678  0.676476  1
  Zr  Zr147  1  0.995098  0.130024  0.659878  1
  Zr  Zr148  1  0.258377  0.603678  0.676476  1
  Zr  Zr149  1  0.661765  0.130024  0.659878  1
  Zr  Zr150  1  0.328432  0.130024  0.659878  1
  Zr  Zr151  1  0.772846  0.340974  0.683993  1
  Zr  Zr152  1  0.439513  0.340974  0.683993  1
  Zr  Zr153  1  0.843840  0.868756  0.668901  1
  Zr  Zr154  1  0.106179  0.340974  0.683993  1
  Zr  Zr155  1  0.510507  0.868756  0.668901  1
  Zr  Zr156  1  0.177174  0.868756  0.668901  1
  Zr  Zr157  1  0.789216  0.542913  0.705429  1
  Zr  Zr158  1  0.455883  0.542913  0.705429  1
  Zr  Zr159  1  0.859119  0.075481  0.691526  1
  Zr  Zr160  1  0.122550  0.542913  0.705429  1
  Zr  Zr161  1  0.525785  0.075481  0.691526  1
  Zr  Zr162  1  0.192452  0.075481  0.691526  1
  Zr  Zr163  1  0.639752  0.277384  0.711914  1
  Zr  Zr164  1  0.306418  0.277384  0.711914  1
  Zr  Zr165  1  0.707517  0.808249  0.697624  1
  Zr  Zr166  1  0.973085  0.277384  0.711914  1
  Zr  Zr167  1  0.374183  0.808249  0.697624  1
  Zr  Zr168  1  0.040850  0.808249  0.697624  1
