# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.85829506
_cell_length_b   12.82770279
_cell_length_c   46.49182665
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr144
_cell_volume   7296.4439307
_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  0.900860  0.235603  0.284291  1
  Zr  Zr2  1  0.251042  0.920092  0.283149  1
  Zr  Zr3  1  0.149655  0.175268  0.310885  1
  Zr  Zr4  1  0.563395  0.190599  0.296099  1
  Zr  Zr5  1  0.856082  0.898143  0.296048  1
  Zr  Zr6  1  0.191154  0.525489  0.298190  1
  Zr  Zr7  1  0.585254  0.585714  0.283157  1
  Zr  Zr8  1  0.488995  0.823743  0.311872  1
  Zr  Zr9  1  0.839891  0.484348  0.311046  1
  Zr  Zr10  1  0.634881  0.969487  0.333997  1
  Zr  Zr11  1  0.103135  0.775181  0.292281  1
  Zr  Zr12  1  0.030337  0.008668  0.320043  1
  Zr  Zr13  1  0.395558  0.069343  0.305801  1
  Zr  Zr14  1  0.734414  0.730364  0.305791  1
  Zr  Zr15  1  0.051549  0.388140  0.277690  1
  Zr  Zr16  1  0.440490  0.437786  0.292323  1
  Zr  Zr17  1  0.343670  0.678388  0.319082  1
  Zr  Zr18  1  0.673800  0.365041  0.320072  1
  Zr  Zr19  1  0.785885  0.120644  0.327923  1
  Zr  Zr20  1  0.128696  0.792665  0.357670  1
  Zr  Zr21  1  0.051093  0.034197  0.386931  1
  Zr  Zr22  1  0.417562  0.087827  0.371965  1
  Zr  Zr23  1  0.752962  0.752299  0.371948  1
  Zr  Zr24  1  0.073010  0.407896  0.342650  1
  Zr  Zr25  1  0.457843  0.463549  0.357713  1
  Zr  Zr26  1  0.367854  0.702652  0.387031  1
  Zr  Zr27  1  0.699532  0.385922  0.386936  1
  Zr  Zr28  1  0.511121  0.845842  0.378123  1
  Zr  Zr29  1  0.970020  0.659328  0.331745  1
  Zr  Zr30  1  0.883926  0.905352  0.362417  1
  Zr  Zr31  1  0.273007  0.939631  0.347913  1
  Zr  Zr32  1  0.604664  0.607882  0.347941  1
  Zr  Zr33  1  0.926011  0.260589  0.349561  1
  Zr  Zr34  1  0.324619  0.304772  0.331794  1
  Zr  Zr35  1  0.214619  0.549272  0.363582  1
  Zr  Zr36  1  0.570632  0.218579  0.362450  1
  Zr  Zr37  1  0.658422  0.993004  0.401621  1
  Zr  Zr38  1  0.993166  0.680097  0.400467  1
  Zr  Zr39  1  0.906051  0.927823  0.429735  1
  Zr  Zr40  1  0.294457  0.961634  0.415137  1
  Zr  Zr41  1  0.626801  0.629278  0.415145  1
  Zr  Zr42  1  0.948833  0.283339  0.416310  1
  Zr  Zr43  1  0.345320  0.327870  0.400490  1
  Zr  Zr44  1  0.237367  0.571960  0.430590  1
  Zr  Zr45  1  0.593092  0.240738  0.429750  1
  Zr  Zr46  1  0.389912  0.724656  0.454108  1
  Zr  Zr47  1  0.860026  0.512255  0.377425  1
  Zr  Zr48  1  0.774919  0.773649  0.439035  1
  Zr  Zr49  1  0.150240  0.815362  0.424620  1
  Zr  Zr50  1  0.480590  0.485099  0.424640  1
  Zr  Zr51  1  0.805794  0.140514  0.393389  1
  Zr  Zr52  1  0.177619  0.194776  0.377378  1
  Zr  Zr53  1  0.096015  0.430704  0.407855  1
  Zr  Zr54  1  0.438948  0.109748  0.439049  1
  Zr  Zr55  1  0.532877  0.867540  0.444806  1
  Zr  Zr56  1  0.882199  0.532707  0.444223  1
  Zr  Zr57  1  0.796899  0.795669  0.506180  1
  Zr  Zr58  1  0.172124  0.837444  0.491637  1
  Zr  Zr59  1  0.502686  0.506958  0.491645  1
  Zr  Zr60  1  0.827891  0.162598  0.459490  1
  Zr  Zr61  1  0.198143  0.216903  0.444204  1
  Zr  Zr62  1  0.117675  0.452340  0.473673  1
  Zr  Zr63  1  0.460978  0.131721  0.506192  1
  Zr  Zr64  1  0.259297  0.593872  0.497573  1
  Zr  Zr65  1  0.721294  0.407730  0.453754  1
  Zr  Zr66  1  0.649006  0.651139  0.482132  1
  Zr  Zr67  1  0.015114  0.702233  0.467718  1
  Zr  Zr68  1  0.367485  0.349804  0.467732  1
  Zr  Zr69  1  0.680337  0.014937  0.468632  1
  Zr  Zr70  1  0.072930  0.055931  0.453762  1
  Zr  Zr71  1  0.970504  0.305002  0.483226  1
  Zr  Zr72  1  0.316364  0.983798  0.482133  1
  Zr  Zr73  1  0.411934  0.746647  0.521118  1
  Zr  Zr74  1  0.743266  0.429652  0.520691  1
  Zr  Zr75  1  0.670928  0.673224  0.549134  1
  Zr  Zr76  1  0.036976  0.724311  0.534819  1
  Zr  Zr77  1  0.389571  0.371660  0.534829  1
  Zr  Zr78  1  0.702196  0.036789  0.535711  1
  Zr  Zr79  1  0.094863  0.077902  0.520707  1
  Zr  Zr80  1  0.992420  0.326907  0.550161  1
  Zr  Zr81  1  0.338459  0.005709  0.549139  1
  Zr  Zr82  1  0.139324  0.473984  0.539708  1
  Zr  Zr83  1  0.615609  0.262424  0.496810  1
  Zr  Zr84  1  0.524627  0.528847  0.558517  1
  Zr  Zr85  1  0.904206  0.554436  0.511080  1
  Zr  Zr86  1  0.219893  0.238902  0.511068  1
  Zr  Zr87  1  0.554782  0.889427  0.511677  1
  Zr  Zr88  1  0.927742  0.950335  0.496802  1
  Zr  Zr89  1  0.849750  0.184452  0.526187  1
  Zr  Zr90  1  0.194025  0.859380  0.558515  1
  Zr  Zr91  1  0.281337  0.615910  0.564502  1
  Zr  Zr92  1  0.637830  0.284227  0.563891  1
  Zr  Zr93  1  0.546233  0.550537  0.625175  1
  Zr  Zr94  1  0.925998  0.576529  0.578000  1
  Zr  Zr95  1  0.241994  0.260685  0.577992  1
  Zr  Zr96  1  0.576686  0.911330  0.578725  1
  Zr  Zr97  1  0.949553  0.972556  0.563892  1
  Zr  Zr98  1  0.871746  0.206447  0.593149  1
  Zr  Zr99  1  0.215710  0.880985  0.625172  1
  Zr  Zr100  1  0.014454  0.348929  0.617075  1
  Zr  Zr101  1  0.482994  0.153670  0.573314  1
  Zr  Zr102  1  0.411923  0.393649  0.601869  1
  Zr  Zr103  1  0.765239  0.451598  0.587494  1
  Zr  Zr104  1  0.116811  0.099869  0.587520  1
  Zr  Zr105  1  0.433908  0.768617  0.588153  1
  Zr  Zr106  1  0.818850  0.817674  0.573302  1
  Zr  Zr107  1  0.723989  0.058562  0.602753  1
  Zr  Zr108  1  0.058955  0.746678  0.601863  1
  Zr  Zr109  1  0.161124  0.495795  0.605456  1
  Zr  Zr110  1  0.504288  0.175952  0.640355  1
  Zr  Zr111  1  0.438905  0.414547  0.669437  1
  Zr  Zr112  1  0.785965  0.476719  0.653795  1
  Zr  Zr113  1  0.141935  0.120545  0.653839  1
  Zr  Zr114  1  0.455553  0.790295  0.655425  1
  Zr  Zr115  1  0.841125  0.838924  0.640339  1
  Zr  Zr116  1  0.744387  0.078954  0.669781  1
  Zr  Zr117  1  0.079843  0.773691  0.669444  1
  Zr  Zr118  1  0.895639  0.230405  0.660425  1
  Zr  Zr119  1  0.360911  0.027539  0.616215  1
  Zr  Zr120  1  0.263483  0.284222  0.645024  1
  Zr  Zr121  1  0.661021  0.305743  0.631132  1
  Zr  Zr122  1  0.971064  0.995759  0.631158  1
  Zr  Zr123  1  0.303329  0.637930  0.631565  1
  Zr  Zr124  1  0.692746  0.695678  0.616209  1
  Zr  Zr125  1  0.598037  0.932659  0.645916  1
  Zr  Zr126  1  0.949517  0.598012  0.645017  1
  Zr  Zr127  1  0.033762  0.368177  0.684900  1
  Zr  Zr128  1  0.382388  0.054591  0.684356  1
  Zr  Zr129  1  0.278948  0.316981  0.709968  1
  Zr  Zr130  1  0.694594  0.323276  0.698369  1
  Zr  Zr131  1  0.988616  0.029478  0.698452  1
  Zr  Zr132  1  0.321767  0.656158  0.697948  1
  Zr  Zr133  1  0.719758  0.717035  0.684370  1
  Zr  Zr134  1  0.620418  0.955022  0.711945  1
  Zr  Zr135  1  0.981987  0.613433  0.709941  1
  Zr  Zr136  1  0.768314  0.103125  0.734640  1
  Zr  Zr137  1  0.235214  0.904791  0.691714  1
  Zr  Zr138  1  0.157198  0.149189  0.718659  1
  Zr  Zr139  1  0.526094  0.202058  0.706639  1
  Zr  Zr140  1  0.867178  0.860780  0.706596  1
  Zr  Zr141  1  0.183758  0.518661  0.670665  1
  Zr  Zr142  1  0.570145  0.569954  0.691706  1
  Zr  Zr143  1  0.474839  0.809776  0.719457  1
  Zr  Zr144  1  0.814679  0.491353  0.718606  1
