# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.08893094
_cell_length_b   12.70830389
_cell_length_c   45.83334164
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   66.90653073
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr108
_cell_volume   5405.53805554
_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  0.436157  0.315012  0.312252  1
  Zr  Zr2  1  0.935744  0.315332  0.312165  1
  Zr  Zr3  1  0.485419  0.721186  0.281692  1
  Zr  Zr4  1  0.560438  0.065383  0.280532  1
  Zr  Zr5  1  0.980172  0.721193  0.281623  1
  Zr  Zr6  1  0.856447  0.978621  0.311758  1
  Zr  Zr7  1  0.231944  0.225719  0.283286  1
  Zr  Zr8  1  0.729003  0.225791  0.283666  1
  Zr  Zr9  1  0.311222  0.563456  0.280842  1
  Zr  Zr10  1  0.187995  0.810487  0.310944  1
  Zr  Zr11  1  0.812219  0.562015  0.280982  1
  Zr  Zr12  1  0.686328  0.814863  0.311375  1
  Zr  Zr13  1  0.229240  0.232826  0.349294  1
  Zr  Zr14  1  0.726892  0.230658  0.349728  1
  Zr  Zr15  1  0.308158  0.564726  0.347452  1
  Zr  Zr16  1  0.352614  0.978459  0.312133  1
  Zr  Zr17  1  0.810999  0.567553  0.347735  1
  Zr  Zr18  1  0.674647  0.828777  0.380341  1
  Zr  Zr19  1  0.061823  0.065563  0.343293  1
  Zr  Zr20  1  0.559291  0.068108  0.346287  1
  Zr  Zr21  1  0.103497  0.478101  0.314043  1
  Zr  Zr22  1  0.978042  0.730185  0.348064  1
  Zr  Zr23  1  0.604640  0.478303  0.313878  1
  Zr  Zr24  1  0.477260  0.731672  0.347722  1
  Zr  Zr25  1  0.043364  0.078895  0.411051  1
  Zr  Zr26  1  0.569487  0.079143  0.415514  1
  Zr  Zr27  1  0.096200  0.481879  0.386109  1
  Zr  Zr28  1  0.185604  0.819874  0.378871  1
  Zr  Zr29  1  0.602153  0.487416  0.383901  1
  Zr  Zr30  1  0.460923  0.747592  0.419420  1
  Zr  Zr31  1  0.853627  0.979326  0.380378  1
  Zr  Zr32  1  0.351305  0.986276  0.382366  1
  Zr  Zr33  1  0.934056  0.317058  0.379761  1
  Zr  Zr34  1  0.777941  0.606136  0.414546  1
  Zr  Zr35  1  0.436362  0.320876  0.381969  1
  Zr  Zr36  1  0.307728  0.575342  0.414793  1
  Zr  Zr37  1  0.835382  0.025410  0.463092  1
  Zr  Zr38  1  0.336055  0.989957  0.452158  1
  Zr  Zr39  1  0.950290  0.392361  0.443237  1
  Zr  Zr40  1  0.972801  0.735798  0.417260  1
  Zr  Zr41  1  0.414768  0.341153  0.447771  1
  Zr  Zr42  1  0.321859  0.667028  0.475255  1
  Zr  Zr43  1  0.676280  0.850744  0.449470  1
  Zr  Zr44  1  0.132943  0.863271  0.443464  1
  Zr  Zr45  1  0.732017  0.253059  0.422197  1
  Zr  Zr46  1  0.607421  0.491115  0.454553  1
  Zr  Zr47  1  0.230895  0.226392  0.418077  1
  Zr  Zr48  1  0.116228  0.531420  0.463469  1
  Zr  Zr49  1  0.678329  0.928463  0.511065  1
  Zr  Zr50  1  0.136096  0.944937  0.504695  1
  Zr  Zr51  1  0.697505  0.260193  0.491887  1
  Zr  Zr52  1  0.781045  0.625042  0.481145  1
  Zr  Zr53  1  0.207299  0.300405  0.500685  1
  Zr  Zr54  1  0.084568  0.540120  0.533763  1
  Zr  Zr55  1  0.477728  0.799395  0.502061  1
  Zr  Zr56  1  0.978677  0.767575  0.492503  1
  Zr  Zr57  1  0.490678  0.123835  0.478868  1
  Zr  Zr58  1  0.399342  0.450162  0.507087  1
  Zr  Zr59  1  0.032090  0.170335  0.472116  1
  Zr  Zr60  1  0.864232  0.402170  0.508765  1
  Zr  Zr61  1  0.462064  0.802977  0.571620  1
  Zr  Zr62  1  0.963051  0.807106  0.572346  1
  Zr  Zr63  1  0.506112  0.214390  0.540027  1
  Zr  Zr64  1  0.585743  0.559948  0.537447  1
  Zr  Zr65  1  0.028592  0.191386  0.540232  1
  Zr  Zr66  1  0.882657  0.467141  0.573818  1
  Zr  Zr67  1  0.248598  0.711609  0.538663  1
  Zr  Zr68  1  0.769466  0.709556  0.542441  1
  Zr  Zr69  1  0.349675  0.044297  0.534864  1
  Zr  Zr70  1  0.212651  0.302318  0.571272  1
  Zr  Zr71  1  0.841354  0.054660  0.537180  1
  Zr  Zr72  1  0.715366  0.306627  0.570091  1
  Zr  Zr73  1  0.255675  0.718142  0.608197  1
  Zr  Zr74  1  0.754830  0.720194  0.609085  1
  Zr  Zr75  1  0.336147  0.057552  0.606047  1
  Zr  Zr76  1  0.378341  0.467982  0.573271  1
  Zr  Zr77  1  0.836707  0.058532  0.606373  1
  Zr  Zr78  1  0.710766  0.309421  0.641492  1
  Zr  Zr79  1  0.086306  0.557506  0.606129  1
  Zr  Zr80  1  0.586555  0.555923  0.606699  1
  Zr  Zr81  1  0.138081  0.961883  0.573646  1
  Zr  Zr82  1  0.003986  0.220279  0.607932  1
  Zr  Zr83  1  0.628718  0.969446  0.575158  1
  Zr  Zr84  1  0.506415  0.221707  0.608187  1
  Zr  Zr85  1  0.085815  0.558654  0.677238  1
  Zr  Zr86  1  0.584851  0.560978  0.677532  1
  Zr  Zr87  1  0.127485  0.971844  0.642492  1
  Zr  Zr88  1  0.209925  0.310343  0.641460  1
  Zr  Zr89  1  0.630933  0.972530  0.643128  1
  Zr  Zr90  1  0.502392  0.225354  0.678139  1
  Zr  Zr91  1  0.878888  0.472747  0.642919  1
  Zr  Zr92  1  0.378686  0.472590  0.642856  1
  Zr  Zr93  1  0.961231  0.808028  0.641947  1
  Zr  Zr94  1  0.835525  0.060119  0.676905  1
  Zr  Zr95  1  0.461163  0.807591  0.641818  1
  Zr  Zr96  1  0.335333  0.059685  0.673684  1
  Zr  Zr97  1  0.878157  0.473850  0.709514  1
  Zr  Zr98  1  0.378637  0.474111  0.709458  1
  Zr  Zr99  1  0.959431  0.812113  0.708739  1
  Zr  Zr100  1  0.002876  0.225140  0.677988  1
  Zr  Zr101  1  0.455580  0.818501  0.709548  1
  Zr  Zr102  1  0.330415  0.070663  0.737444  1
  Zr  Zr103  1  0.708886  0.313009  0.708524  1
  Zr  Zr104  1  0.209914  0.310355  0.709452  1
  Zr  Zr105  1  0.752313  0.724876  0.678520  1
  Zr  Zr106  1  0.629123  0.975772  0.710205  1
  Zr  Zr107  1  0.253132  0.724694  0.678074  1
  Zr  Zr108  1  0.126261  0.975526  0.709836  1
