# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47491579
_cell_length_b   15.81049230
_cell_length_c   46.62327588
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   100.04265375
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr78
_cell_volume   3973.92757735
_cell_formula_units_Z   78
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  0.763628  0.168540  0.282420  1
  Zr  Zr2  1  0.926179  0.497510  0.293303  1
  Zr  Zr3  1  0.100508  0.826672  0.302753  1
  Zr  Zr4  1  0.349754  0.005944  0.278777  1
  Zr  Zr5  1  0.504719  0.332426  0.287796  1
  Zr  Zr6  1  0.669519  0.662510  0.298699  1
  Zr  Zr7  1  0.257003  0.158420  0.315023  1
  Zr  Zr8  1  0.423551  0.487696  0.325762  1
  Zr  Zr9  1  0.591734  0.817715  0.336502  1
  Zr  Zr10  1  0.836850  0.990412  0.308477  1
  Zr  Zr11  1  0.998375  0.323157  0.320363  1
  Zr  Zr12  1  0.163068  0.652415  0.331323  1
  Zr  Zr13  1  0.751356  0.146183  0.349020  1
  Zr  Zr14  1  0.917402  0.477311  0.360481  1
  Zr  Zr15  1  0.083695  0.806276  0.371407  1
  Zr  Zr16  1  0.328943  0.981757  0.344014  1
  Zr  Zr17  1  0.494362  0.312245  0.354925  1
  Zr  Zr18  1  0.657604  0.641979  0.366019  1
  Zr  Zr19  1  0.246901  0.136622  0.383686  1
  Zr  Zr20  1  0.412143  0.466578  0.394923  1
  Zr  Zr21  1  0.578016  0.796249  0.406190  1
  Zr  Zr22  1  0.823406  0.971189  0.377680  1
  Zr  Zr23  1  0.987638  0.301377  0.389247  1
  Zr  Zr24  1  0.152133  0.631461  0.400614  1
  Zr  Zr25  1  0.741820  0.125795  0.418232  1
  Zr  Zr26  1  0.907133  0.455904  0.429679  1
  Zr  Zr27  1  0.072296  0.785600  0.441085  1
  Zr  Zr28  1  0.316986  0.960760  0.412564  1
  Zr  Zr29  1  0.482021  0.291015  0.424053  1
  Zr  Zr30  1  0.646445  0.620857  0.435377  1
  Zr  Zr31  1  0.236803  0.115387  0.452987  1
  Zr  Zr32  1  0.401805  0.445391  0.464406  1
  Zr  Zr33  1  0.566869  0.775159  0.475870  1
  Zr  Zr34  1  0.811385  0.950393  0.447145  1
  Zr  Zr35  1  0.976328  0.280321  0.458689  1
  Zr  Zr36  1  0.141016  0.610276  0.470121  1
  Zr  Zr37  1  0.731542  0.104811  0.487675  1
  Zr  Zr38  1  0.896397  0.434755  0.499106  1
  Zr  Zr39  1  0.061433  0.764657  0.510625  1
  Zr  Zr40  1  0.305842  0.939918  0.481916  1
  Zr  Zr41  1  0.470878  0.269820  0.493436  1
  Zr  Zr42  1  0.635733  0.599764  0.504867  1
  Zr  Zr43  1  0.226259  0.094299  0.522421  1
  Zr  Zr44  1  0.390947  0.424253  0.533853  1
  Zr  Zr45  1  0.555890  0.754182  0.545397  1
  Zr  Zr46  1  0.800406  0.929416  0.516672  1
  Zr  Zr47  1  0.965470  0.259183  0.528136  1
  Zr  Zr48  1  0.130472  0.589188  0.539555  1
  Zr  Zr49  1  0.720830  0.083718  0.557165  1
  Zr  Zr50  1  0.885254  0.413560  0.568489  1
  Zr  Zr51  1  0.050289  0.743815  0.579978  1
  Zr  Zr52  1  0.294979  0.918975  0.551457  1
  Zr  Zr53  1  0.460142  0.248671  0.562863  1
  Zr  Zr54  1  0.625455  0.578780  0.574310  1
  Zr  Zr55  1  0.215142  0.073114  0.591928  1
  Zr  Zr56  1  0.379637  0.403198  0.603295  1
  Zr  Zr57  1  0.543869  0.733386  0.614861  1
  Zr  Zr58  1  0.789259  0.908326  0.586352  1
  Zr  Zr59  1  0.955132  0.237997  0.597618  1
  Zr  Zr60  1  0.120374  0.567953  0.608856  1
  Zr  Zr61  1  0.709671  0.062596  0.626523  1
  Zr  Zr62  1  0.872913  0.392329  0.637617  1
  Zr  Zr63  1  0.038332  0.722818  0.648528  1
  Zr  Zr64  1  0.283580  0.898299  0.621135  1
  Zr  Zr65  1  0.449873  0.227264  0.632061  1
  Zr  Zr66  1  0.615919  0.558392  0.643522  1
  Zr  Zr67  1  0.204207  0.052160  0.661218  1
  Zr  Zr68  1  0.368900  0.381418  0.672179  1
  Zr  Zr69  1  0.530425  0.714162  0.684065  1
  Zr  Zr70  1  0.775541  0.886859  0.656040  1
  Zr  Zr71  1  0.943724  0.216879  0.666780  1
  Zr  Zr72  1  0.110272  0.546155  0.677519  1
  Zr  Zr73  1  0.697756  0.042065  0.693843  1
  Zr  Zr74  1  0.862556  0.372149  0.704746  1
  Zr  Zr75  1  0.017521  0.698631  0.713764  1
  Zr  Zr76  1  0.266767  0.877903  0.689789  1
  Zr  Zr77  1  0.441096  0.207065  0.699239  1
  Zr  Zr78  1  0.603647  0.536035  0.710122  1
