# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.81173729
_cell_length_b   12.12972389
_cell_length_c   46.88272317
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   65.07184264
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr144
_cell_volume   7122.64470721
_cell_formula_units_Z   144
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  0.622655  0.411130  0.298330  1
  Zr  Zr2  1  1.004557  0.431929  0.287056  1
  Zr  Zr3  1  0.396154  0.450380  0.277688  1
  Zr  Zr4  1  0.622655  0.911130  0.298330  1
  Zr  Zr5  1  1.004557  0.931929  0.287056  1
  Zr  Zr6  1  0.396154  0.950380  0.277688  1
  Zr  Zr7  1  0.565503  0.185843  0.286280  1
  Zr  Zr8  1  0.957988  0.204167  0.276023  1
  Zr  Zr9  1  0.182407  0.163121  0.296457  1
  Zr  Zr10  1  0.565503  0.685843  0.286280  1
  Zr  Zr11  1  0.957988  0.704167  0.276023  1
  Zr  Zr12  1  0.182407  0.663121  0.296457  1
  Zr  Zr13  1  0.457863  0.353331  0.338376  1
  Zr  Zr14  1  0.842755  0.372532  0.325018  1
  Zr  Zr15  1  0.231197  0.390837  0.310412  1
  Zr  Zr16  1  0.457863  0.853331  0.338376  1
  Zr  Zr17  1  0.842755  0.872532  0.325018  1
  Zr  Zr18  1  0.231197  0.890837  0.310412  1
  Zr  Zr19  1  0.405968  0.127724  0.322730  1
  Zr  Zr20  1  0.791495  0.142242  0.309128  1
  Zr  Zr21  1  0.019177  0.103275  0.336272  1
  Zr  Zr22  1  0.405968  0.627724  0.322730  1
  Zr  Zr23  1  0.791495  0.642242  0.309128  1
  Zr  Zr24  1  0.019177  0.603275  0.336272  1
  Zr  Zr25  1  0.293667  0.293010  0.375641  1
  Zr  Zr26  1  0.682157  0.311338  0.362818  1
  Zr  Zr27  1  0.069532  0.330573  0.349709  1
  Zr  Zr28  1  0.293667  0.793010  0.375641  1
  Zr  Zr29  1  0.682157  0.811338  0.362818  1
  Zr  Zr30  1  0.069532  0.830573  0.349709  1
  Zr  Zr31  1  0.244383  0.064504  0.360497  1
  Zr  Zr32  1  0.630506  0.084647  0.348756  1
  Zr  Zr33  1  0.856524  0.045229  0.373948  1
  Zr  Zr34  1  0.244383  0.564504  0.360497  1
  Zr  Zr35  1  0.630506  0.584647  0.348756  1
  Zr  Zr36  1  0.856524  0.545229  0.373948  1
  Zr  Zr37  1  0.132437  0.232219  0.414366  1
  Zr  Zr38  1  0.519560  0.252979  0.402031  1
  Zr  Zr39  1  0.906955  0.272600  0.388966  1
  Zr  Zr40  1  0.132437  0.732219  0.414366  1
  Zr  Zr41  1  0.519560  0.752979  0.402031  1
  Zr  Zr42  1  0.906955  0.772600  0.388966  1
  Zr  Zr43  1  0.081867  0.004842  0.399873  1
  Zr  Zr44  1  0.468747  0.026451  0.387175  1
  Zr  Zr45  1  0.694376  0.985318  0.412813  1
  Zr  Zr46  1  0.081867  0.504842  0.399873  1
  Zr  Zr47  1  0.468747  0.526451  0.387175  1
  Zr  Zr48  1  0.694376  0.485318  0.412813  1
  Zr  Zr49  1  0.970137  0.173176  0.453383  1
  Zr  Zr50  1  0.357065  0.193396  0.440512  1
  Zr  Zr51  1  0.744834  0.212722  0.427565  1
  Zr  Zr52  1  0.970137  0.673176  0.453383  1
  Zr  Zr53  1  0.357065  0.693396  0.440512  1
  Zr  Zr54  1  0.744834  0.712722  0.427565  1
  Zr  Zr55  1  0.919573  0.945882  0.438612  1
  Zr  Zr56  1  0.306699  0.965950  0.425516  1
  Zr  Zr57  1  0.531973  0.926349  0.451633  1
  Zr  Zr58  1  0.919573  0.445882  0.438612  1
  Zr  Zr59  1  0.306699  0.465950  0.425516  1
  Zr  Zr60  1  0.531973  0.426349  0.451633  1
  Zr  Zr61  1  0.807854  0.113666  0.492157  1
  Zr  Zr62  1  0.195195  0.133383  0.479148  1
  Zr  Zr63  1  0.582657  0.153348  0.466411  1
  Zr  Zr64  1  0.807854  0.613666  0.492157  1
  Zr  Zr65  1  0.195195  0.633383  0.479148  1
  Zr  Zr66  1  0.582657  0.653348  0.466411  1
  Zr  Zr67  1  0.757295  0.886330  0.477385  1
  Zr  Zr68  1  0.144569  0.906091  0.464384  1
  Zr  Zr69  1  0.369848  0.866548  0.490221  1
  Zr  Zr70  1  0.757295  0.386330  0.477385  1
  Zr  Zr71  1  0.144569  0.406091  0.464384  1
  Zr  Zr72  1  0.369848  0.366548  0.490221  1
  Zr  Zr73  1  0.645686  0.054244  0.530979  1
  Zr  Zr74  1  0.032960  0.074005  0.517977  1
  Zr  Zr75  1  0.420408  0.093788  0.505141  1
  Zr  Zr76  1  0.645686  0.554244  0.530979  1
  Zr  Zr77  1  0.032960  0.574005  0.517977  1
  Zr  Zr78  1  0.420408  0.593788  0.505141  1
  Zr  Zr79  1  0.595061  0.826953  0.516214  1
  Zr  Zr80  1  0.982402  0.846670  0.503205  1
  Zr  Zr81  1  0.207598  0.806987  0.528951  1
  Zr  Zr82  1  0.595061  0.326953  0.516214  1
  Zr  Zr83  1  0.982402  0.346670  0.503205  1
  Zr  Zr84  1  0.207598  0.306987  0.528951  1
  Zr  Zr85  1  0.483557  0.994386  0.569846  1
  Zr  Zr86  1  0.870682  0.014453  0.556750  1
  Zr  Zr87  1  0.258283  0.033987  0.543729  1
  Zr  Zr88  1  0.483557  0.494386  0.569846  1
  Zr  Zr89  1  0.870682  0.514453  0.556750  1
  Zr  Zr90  1  0.258283  0.533987  0.543729  1
  Zr  Zr91  1  0.433191  0.766940  0.554850  1
  Zr  Zr92  1  0.820118  0.787160  0.541979  1
  Zr  Zr93  1  0.045421  0.747613  0.567797  1
  Zr  Zr94  1  0.433191  0.266940  0.554850  1
  Zr  Zr95  1  0.820118  0.287160  0.541979  1
  Zr  Zr96  1  0.045421  0.247613  0.567797  1
  Zr  Zr97  1  0.321508  0.933884  0.608187  1
  Zr  Zr98  1  0.708388  0.955494  0.595489  1
  Zr  Zr99  1  0.095880  0.975018  0.582549  1
  Zr  Zr100  1  0.321508  0.433884  0.608187  1
  Zr  Zr101  1  0.708388  0.455494  0.595489  1
  Zr  Zr102  1  0.095880  0.475018  0.582549  1
  Zr  Zr103  1  0.270695  0.707357  0.593332  1
  Zr  Zr104  1  0.657819  0.728117  0.580996  1
  Zr  Zr105  1  0.883300  0.687735  0.606396  1
  Zr  Zr106  1  0.270695  0.207357  0.593332  1
  Zr  Zr107  1  0.657819  0.228117  0.580996  1
  Zr  Zr108  1  0.883300  0.187735  0.606396  1
  Zr  Zr109  1  0.159750  0.875689  0.646607  1
  Zr  Zr110  1  0.545872  0.895832  0.634866  1
  Zr  Zr111  1  0.933731  0.915106  0.621414  1
  Zr  Zr112  1  0.159750  0.375689  0.646607  1
  Zr  Zr113  1  0.545872  0.395832  0.634866  1
  Zr  Zr114  1  0.933731  0.415106  0.621414  1
  Zr  Zr115  1  0.108098  0.648998  0.632544  1
  Zr  Zr116  1  0.496589  0.667326  0.619721  1
  Zr  Zr117  1  0.720723  0.629762  0.645654  1
  Zr  Zr118  1  0.108098  0.148998  0.632544  1
  Zr  Zr119  1  0.496589  0.167326  0.619721  1
  Zr  Zr120  1  0.720723  0.129762  0.645654  1
  Zr  Zr121  1  0.998760  0.818094  0.686235  1
  Zr  Zr122  1  0.384288  0.832612  0.672632  1
  Zr  Zr123  1  0.771079  0.857061  0.659090  1
  Zr  Zr124  1  0.998760  0.318094  0.686235  1
  Zr  Zr125  1  0.384288  0.332612  0.672632  1
  Zr  Zr126  1  0.771079  0.357061  0.659090  1
  Zr  Zr127  1  0.947501  0.587804  0.670344  1
  Zr  Zr128  1  0.332393  0.607005  0.656986  1
  Zr  Zr129  1  0.559059  0.569499  0.684950  1
  Zr  Zr130  1  0.947501  0.087804  0.670344  1
  Zr  Zr131  1  0.332393  0.107005  0.656986  1
  Zr  Zr132  1  0.559059  0.069499  0.684950  1
  Zr  Zr133  1  0.832267  0.756169  0.719339  1
  Zr  Zr134  1  0.224753  0.774492  0.709083  1
  Zr  Zr135  1  0.607849  0.797215  0.698905  1
  Zr  Zr136  1  0.832267  0.256169  0.719339  1
  Zr  Zr137  1  0.224753  0.274492  0.709083  1
  Zr  Zr138  1  0.607849  0.297215  0.698905  1
  Zr  Zr139  1  0.785698  0.528407  0.708306  1
  Zr  Zr140  1  0.167600  0.549205  0.697032  1
  Zr  Zr141  1  0.394101  0.509955  0.717674  1
  Zr  Zr142  1  0.785698  0.028407  0.708306  1
  Zr  Zr143  1  0.167600  0.049205  0.697032  1
  Zr  Zr144  1  0.394101  0.009955  0.717674  1
