# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.37685569
_cell_length_b   13.43220419
_cell_length_c   46.03756879
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   73.60792812
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr144
_cell_volume   7342.57592812
_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  0.824331  0.101090  0.319398  1
  Zr  Zr2  1  0.196486  0.751608  0.310138  1
  Zr  Zr3  1  0.140188  0.177841  0.303416  1
  Zr  Zr4  1  0.588364  0.155287  0.283325  1
  Zr  Zr5  1  0.960729  0.809722  0.274468  1
  Zr  Zr6  1  0.228146  0.517004  0.289160  1
  Zr  Zr7  1  0.455578  0.452476  0.325542  1
  Zr  Zr8  1  0.528646  0.819223  0.304611  1
  Zr  Zr9  1  0.897490  0.461209  0.295487  1
  Zr  Zr10  1  0.687390  0.345300  0.296282  1
  Zr  Zr11  1  0.066284  0.985239  0.294260  1
  Zr  Zr12  1  0.912131  0.280033  0.333824  1
  Zr  Zr13  1  0.356969  0.272762  0.308963  1
  Zr  Zr14  1  0.723184  0.926839  0.300042  1
  Zr  Zr15  1  0.995648  0.633272  0.318610  1
  Zr  Zr16  1  0.434154  0.633207  0.285144  1
  Zr  Zr17  1  0.374283  0.048853  0.277887  1
  Zr  Zr18  1  0.772041  0.692838  0.279518  1
  Zr  Zr19  1  0.721107  0.984969  0.369184  1
  Zr  Zr20  1  0.992072  0.689157  0.385715  1
  Zr  Zr21  1  0.059101  0.051365  0.360628  1
  Zr  Zr22  1  0.492905  0.044259  0.333333  1
  Zr  Zr23  1  0.760959  0.749079  0.346444  1
  Zr  Zr24  1  0.123322  0.392480  0.337522  1
  Zr  Zr25  1  0.355731  0.336459  0.378047  1
  Zr  Zr26  1  0.421754  0.694114  0.351730  1
  Zr  Zr27  1  0.684356  0.397157  0.362856  1
  Zr  Zr28  1  0.593010  0.220001  0.349391  1
  Zr  Zr29  1  0.956426  0.867911  0.340238  1
  Zr  Zr30  1  0.825374  0.165391  0.389944  1
  Zr  Zr31  1  0.256260  0.159651  0.360353  1
  Zr  Zr32  1  0.526617  0.862382  0.375637  1
  Zr  Zr33  1  0.886740  0.509892  0.365188  1
  Zr  Zr34  1  0.225462  0.572326  0.354571  1
  Zr  Zr35  1  0.294193  0.935984  0.331725  1
  Zr  Zr36  1  0.657498  0.577639  0.323188  1
  Zr  Zr37  1  0.527048  0.919712  0.443704  1
  Zr  Zr38  1  0.886994  0.571870  0.434940  1
  Zr  Zr39  1  0.951532  0.926405  0.408592  1
  Zr  Zr40  1  0.293864  0.979955  0.403500  1
  Zr  Zr41  1  0.652452  0.626030  0.394807  1
  Zr  Zr42  1  0.023227  0.279924  0.389689  1
  Zr  Zr43  1  0.250358  0.220435  0.427357  1
  Zr  Zr44  1  0.223807  0.627579  0.419572  1
  Zr  Zr45  1  0.590291  0.283781  0.418892  1
  Zr  Zr46  1  0.486016  0.102897  0.399047  1
  Zr  Zr47  1  0.761618  0.804534  0.415041  1
  Zr  Zr48  1  0.714619  0.043808  0.437126  1
  Zr  Zr49  1  0.059618  0.097270  0.431472  1
  Zr  Zr50  1  0.415081  0.741551  0.423526  1
  Zr  Zr51  1  0.787052  0.397074  0.419016  1
  Zr  Zr52  1  0.121295  0.454820  0.406779  1
  Zr  Zr53  1  0.186221  0.813824  0.379142  1
  Zr  Zr54  1  0.453835  0.511500  0.391651  1
  Zr  Zr55  1  0.414927  0.802782  0.491741  1
  Zr  Zr56  1  0.773598  0.452400  0.484388  1
  Zr  Zr57  1  0.763943  0.857168  0.482683  1
  Zr  Zr58  1  0.181009  0.862227  0.450580  1
  Zr  Zr59  1  0.543909  0.516924  0.448801  1
  Zr  Zr60  1  0.823891  0.213591  0.460319  1
  Zr  Zr61  1  0.056988  0.151416  0.500149  1
  Zr  Zr62  1  0.118080  0.514272  0.476212  1
  Zr  Zr63  1  0.478263  0.161187  0.465845  1
  Zr  Zr64  1  0.292256  0.036452  0.471839  1
  Zr  Zr65  1  0.650349  0.687656  0.463295  1
  Zr  Zr66  1  0.524818  0.974515  0.511247  1
  Zr  Zr67  1  0.943735  0.981125  0.477286  1
  Zr  Zr68  1  0.290695  0.642011  0.478889  1
  Zr  Zr69  1  0.587662  0.329646  0.489180  1
  Zr  Zr70  1  0.013526  0.336444  0.456131  1
  Zr  Zr71  1  0.002337  0.740166  0.453588  1
  Zr  Zr72  1  0.354025  0.402295  0.447867  1
  Zr  Zr73  1  0.280061  0.694360  0.542871  1
  Zr  Zr74  1  0.583284  0.383015  0.557104  1
  Zr  Zr75  1  0.645292  0.739166  0.531115  1
  Zr  Zr76  1  0.009247  0.784512  0.519134  1
  Zr  Zr77  1  0.351645  0.446253  0.517802  1
  Zr  Zr78  1  0.707800  0.095844  0.505588  1
  Zr  Zr79  1  0.939102  0.032381  0.544912  1
  Zr  Zr80  1  0.004878  0.389547  0.523152  1
  Zr  Zr81  1  0.286105  0.089544  0.539815  1
  Zr  Zr82  1  0.176904  0.916406  0.518140  1
  Zr  Zr83  1  0.530042  0.571740  0.513247  1
  Zr  Zr84  1  0.409998  0.854663  0.558918  1
  Zr  Zr85  1  0.760578  0.907169  0.549290  1
  Zr  Zr86  1  0.113136  0.562500  0.544447  1
  Zr  Zr87  1  0.471054  0.211529  0.534175  1
  Zr  Zr88  1  0.820294  0.266797  0.528584  1
  Zr  Zr89  1  0.879890  0.624228  0.503213  1
  Zr  Zr90  1  0.242330  0.276651  0.494488  1
  Zr  Zr91  1  0.107638  0.615663  0.611783  1
  Zr  Zr92  1  0.466413  0.265673  0.601917  1
  Zr  Zr93  1  0.524276  0.622098  0.579418  1
  Zr  Zr94  1  0.875360  0.676064  0.570433  1
  Zr  Zr95  1  0.233781  0.327111  0.562690  1
  Zr  Zr96  1  0.517521  0.026091  0.578415  1
  Zr  Zr97  1  0.749855  0.960563  0.614322  1
  Zr  Zr98  1  0.812733  0.317460  0.597180  1
  Zr  Zr99  1  0.171871  0.967097  0.586238  1
  Zr  Zr100  1  0.002195  0.835347  0.583369  1
  Zr  Zr101  1  0.346022  0.498220  0.585213  1
  Zr  Zr102  1  0.283366  0.741254  0.608011  1
  Zr  Zr103  1  0.639176  0.791397  0.598575  1
  Zr  Zr104  1  0.997634  0.441657  0.590759  1
  Zr  Zr105  1  0.278179  0.143360  0.607732  1
  Zr  Zr106  1  0.702909  0.148913  0.573519  1
  Zr  Zr107  1  0.765561  0.503919  0.551072  1
  Zr  Zr108  1  0.048936  0.202691  0.568747  1
  Zr  Zr109  1  0.990723  0.497862  0.658347  1
  Zr  Zr110  1  0.273084  0.199007  0.676737  1
  Zr  Zr111  1  0.335183  0.556470  0.652949  1
  Zr  Zr112  1  0.760554  0.559605  0.617450  1
  Zr  Zr113  1  0.041972  0.259050  0.636831  1
  Zr  Zr114  1  0.401411  0.907769  0.627043  1
  Zr  Zr115  1  0.632408  0.855073  0.666444  1
  Zr  Zr116  1  0.698204  0.194244  0.643617  1
  Zr  Zr117  1  0.064037  0.855463  0.642902  1
  Zr  Zr118  1  0.872936  0.737715  0.638718  1
  Zr  Zr119  1  0.230214  0.379602  0.630979  1
  Zr  Zr120  1  0.095389  0.670194  0.681261  1
  Zr  Zr121  1  0.523386  0.675622  0.646497  1
  Zr  Zr122  1  0.800876  0.379476  0.664049  1
  Zr  Zr123  1  0.165193  0.027448  0.655343  1
  Zr  Zr124  1  0.507049  0.082120  0.643691  1
  Zr  Zr125  1  0.575337  0.435000  0.625664  1
  Zr  Zr126  1  0.935403  0.077678  0.614413  1
  Zr  Zr127  1  0.791743  0.444055  0.729750  1
  Zr  Zr128  1  0.156987  0.082120  0.720429  1
  Zr  Zr129  1  0.222022  0.435461  0.698380  1
  Zr  Zr130  1  0.557748  0.496593  0.693839  1
  Zr  Zr131  1  0.931585  0.144401  0.684189  1
  Zr  Zr132  1  0.295673  0.793043  0.676871  1
  Zr  Zr133  1  0.523066  0.729283  0.712915  1
  Zr  Zr134  1  0.610383  0.074008  0.701125  1
  Zr  Zr135  1  0.853825  0.783549  0.708717  1
  Zr  Zr136  1  0.755227  0.614938  0.683943  1
  Zr  Zr137  1  0.028332  0.319888  0.704942  1
  Zr  Zr138  1  0.981248  0.555329  0.724857  1
  Zr  Zr139  1  0.318918  0.615268  0.719572  1
  Zr  Zr140  1  0.696038  0.262897  0.709501  1
  Zr  Zr141  1  0.064886  0.897335  0.708610  1
  Zr  Zr142  1  0.398052  0.969706  0.695115  1
  Zr  Zr143  1  0.463073  0.313157  0.672249  1
  Zr  Zr144  1  0.838710  0.968884  0.672321  1
