# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.10500544
_cell_length_b   12.83746114
_cell_length_c   45.84694558
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.09346927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr108
_cell_volume   5470.79910672
_cell_formula_units_Z   108
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  0.802129  0.304130  0.303307  1
  Zr  Zr2  1  0.293215  0.282915  0.301603  1
  Zr  Zr3  1  0.219353  0.652035  0.291229  1
  Zr  Zr4  1  0.364940  0.918446  0.321578  1
  Zr  Zr5  1  0.734962  0.651797  0.291036  1
  Zr  Zr6  1  0.854584  0.918136  0.321618  1
  Zr  Zr7  1  0.484403  0.151755  0.292151  1
  Zr  Zr8  1  0.969999  0.152454  0.292572  1
  Zr  Zr9  1  0.601049  0.420641  0.321232  1
  Zr  Zr10  1  0.051177  0.800790  0.304156  1
  Zr  Zr11  1  0.412925  0.523072  0.277375  1
  Zr  Zr12  1  0.543616  0.785257  0.301770  1
  Zr  Zr13  1  0.497649  0.193749  0.356086  1
  Zr  Zr14  1  0.996702  0.194716  0.356629  1
  Zr  Zr15  1  0.931166  0.560115  0.332923  1
  Zr  Zr16  1  0.068206  0.837175  0.370691  1
  Zr  Zr17  1  0.433938  0.568650  0.340468  1
  Zr  Zr18  1  0.567244  0.834266  0.368656  1
  Zr  Zr19  1  0.179794  0.059495  0.334413  1
  Zr  Zr20  1  0.683970  0.066433  0.333864  1
  Zr  Zr21  1  0.316583  0.331721  0.368626  1
  Zr  Zr22  1  0.752406  0.693836  0.356053  1
  Zr  Zr23  1  0.120299  0.419340  0.320592  1
  Zr  Zr24  1  0.242088  0.694834  0.356292  1
  Zr  Zr25  1  0.201632  0.105373  0.402774  1
  Zr  Zr26  1  0.703121  0.106216  0.402494  1
  Zr  Zr27  1  0.629192  0.466231  0.388586  1
  Zr  Zr28  1  0.772223  0.738871  0.422199  1
  Zr  Zr29  1  0.135569  0.464835  0.387674  1
  Zr  Zr30  1  0.265672  0.739886  0.422484  1
  Zr  Zr31  1  0.880942  0.965427  0.388230  1
  Zr  Zr32  1  0.383898  0.965679  0.388192  1
  Zr  Zr33  1  0.018009  0.239385  0.422689  1
  Zr  Zr34  1  0.453535  0.609703  0.405905  1
  Zr  Zr35  1  0.817643  0.337384  0.369755  1
  Zr  Zr36  1  0.951980  0.603420  0.401838  1
  Zr  Zr37  1  0.902853  0.010470  0.454971  1
  Zr  Zr38  1  0.405599  0.011103  0.454910  1
  Zr  Zr39  1  0.338271  0.375849  0.436538  1
  Zr  Zr40  1  0.473015  0.651225  0.472463  1
  Zr  Zr41  1  0.837200  0.379014  0.437276  1
  Zr  Zr42  1  0.973829  0.648003  0.470138  1
  Zr  Zr43  1  0.587525  0.876540  0.436543  1
  Zr  Zr44  1  0.088722  0.879706  0.437867  1
  Zr  Zr45  1  0.724245  0.149415  0.470669  1
  Zr  Zr46  1  0.155843  0.509914  0.454381  1
  Zr  Zr47  1  0.519163  0.238036  0.421886  1
  Zr  Zr48  1  0.652825  0.512237  0.455784  1
  Zr  Zr49  1  0.608486  0.920023  0.504322  1
  Zr  Zr50  1  0.108762  0.921837  0.505219  1
  Zr  Zr51  1  0.040304  0.284826  0.489304  1
  Zr  Zr52  1  0.176515  0.554597  0.520713  1
  Zr  Zr53  1  0.540266  0.282790  0.488040  1
  Zr  Zr54  1  0.675665  0.558099  0.523050  1
  Zr  Zr55  1  0.288901  0.784986  0.489023  1
  Zr  Zr56  1  0.791993  0.783257  0.488699  1
  Zr  Zr57  1  0.426867  0.056403  0.521433  1
  Zr  Zr58  1  0.856904  0.421660  0.504803  1
  Zr  Zr59  1  0.222087  0.148753  0.470805  1
  Zr  Zr60  1  0.360046  0.419674  0.504341  1
  Zr  Zr61  1  0.311342  0.830217  0.555738  1
  Zr  Zr62  1  0.812730  0.827994  0.555323  1
  Zr  Zr63  1  0.745506  0.192702  0.538611  1
  Zr  Zr64  1  0.875969  0.464553  0.572225  1
  Zr  Zr65  1  0.242366  0.192264  0.538685  1
  Zr  Zr66  1  0.382562  0.463469  0.571910  1
  Zr  Zr67  1  0.995420  0.691880  0.538164  1
  Zr  Zr68  1  0.492942  0.693999  0.539533  1
  Zr  Zr69  1  0.129053  0.964486  0.572591  1
  Zr  Zr70  1  0.561416  0.327344  0.554240  1
  Zr  Zr71  1  0.924921  0.055461  0.521559  1
  Zr  Zr72  1  0.062523  0.330622  0.556208  1
  Zr  Zr73  1  0.017814  0.735767  0.606110  1
  Zr  Zr74  1  0.512379  0.737022  0.607015  1
  Zr  Zr75  1  0.448390  0.101804  0.587667  1
  Zr  Zr76  1  0.583479  0.373204  0.620340  1
  Zr  Zr77  1  0.946588  0.100068  0.587991  1
  Zr  Zr78  1  0.083939  0.375285  0.623397  1
  Zr  Zr79  1  0.698789  0.605119  0.590680  1
  Zr  Zr80  1  0.196896  0.598082  0.586702  1
  Zr  Zr81  1  0.833486  0.871799  0.622185  1
  Zr  Zr82  1  0.263142  0.236343  0.606716  1
  Zr  Zr83  1  0.629298  0.963231  0.571971  1
  Zr  Zr84  1  0.766807  0.236449  0.606685  1
  Zr  Zr85  1  0.720833  0.650816  0.659236  1
  Zr  Zr86  1  0.218458  0.643186  0.651804  1
  Zr  Zr87  1  0.150347  0.008006  0.639758  1
  Zr  Zr88  1  0.280539  0.279149  0.675326  1
  Zr  Zr89  1  0.649913  0.006817  0.639280  1
  Zr  Zr90  1  0.790614  0.279816  0.675260  1
  Zr  Zr91  1  0.404034  0.506004  0.639132  1
  Zr  Zr92  1  0.895229  0.507105  0.639338  1
  Zr  Zr93  1  0.528582  0.782391  0.674486  1
  Zr  Zr94  1  0.966572  0.141802  0.653977  1
  Zr  Zr95  1  0.334202  0.876845  0.622534  1
  Zr  Zr96  1  0.471366  0.149302  0.653234  1
  Zr  Zr97  1  0.429169  0.550713  0.704311  1
  Zr  Zr98  1  0.912279  0.551131  0.704460  1
  Zr  Zr99  1  0.852337  0.912112  0.688863  1
  Zr  Zr100  1  0.991998  0.193215  0.717317  1
  Zr  Zr101  1  0.359226  0.927993  0.689154  1
  Zr  Zr102  1  0.487800  0.184672  0.717237  1
  Zr  Zr103  1  0.109831  0.428683  0.689765  1
  Zr  Zr104  1  0.602039  0.412762  0.686569  1
  Zr  Zr105  1  0.238648  0.687161  0.715502  1
  Zr  Zr106  1  0.674092  0.047143  0.705573  1
  Zr  Zr107  1  0.045163  0.781447  0.673810  1
  Zr  Zr108  1  0.164162  0.047018  0.706031  1
