# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.96782078
_cell_length_b   16.76167557
_cell_length_c   47.02030539
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.06195391
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr198
_cell_volume   10473.4595086
_cell_formula_units_Z   198
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  0.296737  0.707676  0.288757  1
  Zr  Zr2  1  0.630070  0.374342  0.288757  1
  Zr  Zr3  1  0.515619  0.690628  0.313583  1
  Zr  Zr4  1  0.905051  0.698780  0.301043  1
  Zr  Zr5  1  0.238385  0.365447  0.301043  1
  Zr  Zr6  1  0.571718  0.032114  0.301043  1
  Zr  Zr7  1  0.963403  0.041009  0.288757  1
  Zr  Zr8  1  0.848953  0.357294  0.313583  1
  Zr  Zr9  1  0.182286  0.023961  0.313583  1
  Zr  Zr10  1  0.225492  0.547073  0.281301  1
  Zr  Zr11  1  0.558825  0.213739  0.281301  1
  Zr  Zr12  1  0.441626  0.529482  0.305440  1
  Zr  Zr13  1  0.830997  0.539874  0.293819  1
  Zr  Zr14  1  0.164330  0.206541  0.293819  1
  Zr  Zr15  1  0.497664  0.873207  0.293819  1
  Zr  Zr16  1  0.892158  0.880406  0.281301  1
  Zr  Zr17  1  0.774959  0.196149  0.305440  1
  Zr  Zr18  1  0.108292  0.862815  0.305440  1
  Zr  Zr19  1  0.121356  0.682052  0.327575  1
  Zr  Zr20  1  0.454690  0.348719  0.327575  1
  Zr  Zr21  1  0.340729  0.661214  0.354371  1
  Zr  Zr22  1  0.730219  0.672242  0.340805  1
  Zr  Zr23  1  0.063552  0.338909  0.340805  1
  Zr  Zr24  1  0.396886  0.005575  0.340805  1
  Zr  Zr25  1  0.788023  0.015385  0.327575  1
  Zr  Zr26  1  0.674062  0.327880  0.354371  1
  Zr  Zr27  1  0.007396  0.994547  0.354371  1
  Zr  Zr28  1  0.047867  0.520128  0.318376  1
  Zr  Zr29  1  0.381200  0.186794  0.318376  1
  Zr  Zr30  1  0.265389  0.501198  0.345966  1
  Zr  Zr31  1  0.656838  0.511146  0.331983  1
  Zr  Zr32  1  0.990172  0.177813  0.331983  1
  Zr  Zr33  1  0.323505  0.844480  0.331983  1
  Zr  Zr34  1  0.714533  0.853461  0.318376  1
  Zr  Zr35  1  0.598722  0.167865  0.345966  1
  Zr  Zr36  1  0.932056  0.834532  0.345966  1
  Zr  Zr37  1  0.948945  0.651502  0.367751  1
  Zr  Zr38  1  0.282278  0.318169  0.367751  1
  Zr  Zr39  1  0.166645  0.632447  0.394565  1
  Zr  Zr40  1  0.558158  0.641918  0.380972  1
  Zr  Zr41  1  0.891492  0.308584  0.380972  1
  Zr  Zr42  1  0.224825  0.975251  0.380972  1
  Zr  Zr43  1  0.615611  0.984836  0.367751  1
  Zr  Zr44  1  0.499978  0.299114  0.394565  1
  Zr  Zr45  1  0.833311  0.965780  0.394565  1
  Zr  Zr46  1  0.874287  0.491687  0.359080  1
  Zr  Zr47  1  0.207621  0.158354  0.359080  1
  Zr  Zr48  1  0.092107  0.471912  0.385784  1
  Zr  Zr49  1  0.484139  0.481378  0.372422  1
  Zr  Zr50  1  0.817472  0.148045  0.372422  1
  Zr  Zr51  1  0.150805  0.814711  0.372422  1
  Zr  Zr52  1  0.540954  0.825020  0.359080  1
  Zr  Zr53  1  0.425440  0.138579  0.385784  1
  Zr  Zr54  1  0.758774  0.805246  0.385784  1
  Zr  Zr55  1  0.775549  0.622756  0.407874  1
  Zr  Zr56  1  0.108883  0.289423  0.407874  1
  Zr  Zr57  1  0.993229  0.603391  0.434502  1
  Zr  Zr58  1  0.384566  0.613022  0.421046  1
  Zr  Zr59  1  0.717899  0.279688  0.421046  1
  Zr  Zr60  1  0.051233  0.946355  0.421046  1
  Zr  Zr61  1  0.442216  0.956089  0.407874  1
  Zr  Zr62  1  0.326562  0.270057  0.434502  1
  Zr  Zr63  1  0.659895  0.936724  0.434502  1
  Zr  Zr64  1  0.701184  0.462241  0.399171  1
  Zr  Zr65  1  0.034518  0.128908  0.399171  1
  Zr  Zr66  1  0.918611  0.443016  0.425754  1
  Zr  Zr67  1  0.309870  0.452684  0.412426  1
  Zr  Zr68  1  0.643203  0.119350  0.412426  1
  Zr  Zr69  1  0.976537  0.786017  0.412426  1
  Zr  Zr70  1  0.367851  0.795574  0.399171  1
  Zr  Zr71  1  0.251945  0.109683  0.425754  1
  Zr  Zr72  1  0.585278  0.776349  0.425754  1
  Zr  Zr73  1  0.602097  0.593763  0.447826  1
  Zr  Zr74  1  0.935430  0.260430  0.447826  1
  Zr  Zr75  1  0.819824  0.574386  0.474569  1
  Zr  Zr76  1  0.211057  0.584050  0.461220  1
  Zr  Zr77  1  0.544390  0.250717  0.461220  1
  Zr  Zr78  1  0.877723  0.917383  0.461220  1
  Zr  Zr79  1  0.268763  0.927097  0.447826  1
  Zr  Zr80  1  0.153157  0.241053  0.474569  1
  Zr  Zr81  1  0.486490  0.907719  0.474569  1
  Zr  Zr82  1  0.527569  0.433336  0.439182  1
  Zr  Zr83  1  0.860903  0.100003  0.439182  1
  Zr  Zr84  1  0.745159  0.414028  0.465878  1
  Zr  Zr85  1  0.136321  0.423737  0.452526  1
  Zr  Zr86  1  0.469654  0.090404  0.452526  1
  Zr  Zr87  1  0.802988  0.757070  0.452526  1
  Zr  Zr88  1  0.194236  0.766670  0.439182  1
  Zr  Zr89  1  0.078493  0.080695  0.465878  1
  Zr  Zr90  1  0.411826  0.747362  0.465878  1
  Zr  Zr91  1  0.428677  0.564773  0.487873  1
  Zr  Zr92  1  0.762010  0.231439  0.487873  1
  Zr  Zr93  1  0.646285  0.545488  0.514614  1
  Zr  Zr94  1  0.037497  0.555125  0.501277  1
  Zr  Zr95  1  0.370830  0.221792  0.501277  1
  Zr  Zr96  1  0.704164  0.888459  0.501277  1
  Zr  Zr97  1  0.095343  0.898106  0.487873  1
  Zr  Zr98  1  0.979618  0.212155  0.514614  1
  Zr  Zr99  1  0.312951  0.878822  0.514614  1
  Zr  Zr100  1  0.354062  0.404350  0.479204  1
  Zr  Zr101  1  0.687396  0.071017  0.479204  1
  Zr  Zr102  1  0.571670  0.385066  0.505946  1
  Zr  Zr103  1  0.962850  0.394713  0.492542  1
  Zr  Zr104  1  0.296183  0.061380  0.492542  1
  Zr  Zr105  1  0.629517  0.728047  0.492542  1
  Zr  Zr106  1  0.020729  0.737684  0.479204  1
  Zr  Zr107  1  0.905004  0.051733  0.505946  1
  Zr  Zr108  1  0.238337  0.718399  0.505946  1
  Zr  Zr109  1  0.255188  0.535810  0.527940  1
  Zr  Zr110  1  0.588521  0.202477  0.527940  1
  Zr  Zr111  1  0.472778  0.516502  0.554637  1
  Zr  Zr112  1  0.864026  0.526102  0.541292  1
  Zr  Zr113  1  0.197359  0.192768  0.541292  1
  Zr  Zr114  1  0.530693  0.859435  0.541292  1
  Zr  Zr115  1  0.921854  0.869144  0.527940  1
  Zr  Zr116  1  0.806111  0.183169  0.554637  1
  Zr  Zr117  1  0.139444  0.849836  0.554637  1
  Zr  Zr118  1  0.180523  0.375453  0.519250  1
  Zr  Zr119  1  0.513857  0.042119  0.519250  1
  Zr  Zr120  1  0.398251  0.356075  0.545993  1
  Zr  Zr121  1  0.789290  0.365789  0.532599  1
  Zr  Zr122  1  0.122624  0.032455  0.532599  1
  Zr  Zr123  1  0.455957  0.699122  0.532599  1
  Zr  Zr124  1  0.847190  0.708786  0.519250  1
  Zr  Zr125  1  0.731584  0.022742  0.545993  1
  Zr  Zr126  1  0.064917  0.689409  0.545993  1
  Zr  Zr127  1  0.081736  0.506823  0.568065  1
  Zr  Zr128  1  0.415069  0.173490  0.568065  1
  Zr  Zr129  1  0.299163  0.487598  0.594648  1
  Zr  Zr130  1  0.690477  0.497155  0.581393  1
  Zr  Zr131  1  0.023810  0.163822  0.581393  1
  Zr  Zr132  1  0.357144  0.830488  0.581393  1
  Zr  Zr133  1  0.748402  0.840156  0.568065  1
  Zr  Zr134  1  0.632496  0.154264  0.594648  1
  Zr  Zr135  1  0.965829  0.820931  0.594648  1
  Zr  Zr136  1  0.007119  0.346448  0.559317  1
  Zr  Zr137  1  0.340452  0.013115  0.559317  1
  Zr  Zr138  1  0.224798  0.327083  0.585944  1
  Zr  Zr139  1  0.615781  0.336817  0.572773  1
  Zr  Zr140  1  0.949114  0.003484  0.572773  1
  Zr  Zr141  1  0.282448  0.670150  0.572773  1
  Zr  Zr142  1  0.673785  0.679781  0.559317  1
  Zr  Zr143  1  0.558131  0.993749  0.585944  1
  Zr  Zr144  1  0.891464  0.660416  0.585944  1
  Zr  Zr145  1  0.908240  0.477926  0.608035  1
  Zr  Zr146  1  0.241574  0.144593  0.608035  1
  Zr  Zr147  1  0.126060  0.458152  0.634739  1
  Zr  Zr148  1  0.516208  0.468461  0.621397  1
  Zr  Zr149  1  0.849542  0.135127  0.621397  1
  Zr  Zr150  1  0.182875  0.801794  0.621397  1
  Zr  Zr151  1  0.574907  0.811260  0.608035  1
  Zr  Zr152  1  0.459393  0.124818  0.634739  1
  Zr  Zr153  1  0.792726  0.791485  0.634739  1
  Zr  Zr154  1  0.833702  0.317392  0.599254  1
  Zr  Zr155  1  0.167036  0.984059  0.599254  1
  Zr  Zr156  1  0.051402  0.298337  0.626067  1
  Zr  Zr157  1  0.442189  0.307921  0.612847  1
  Zr  Zr158  1  0.775522  0.974588  0.612847  1
  Zr  Zr159  1  0.108856  0.641254  0.612847  1
  Zr  Zr160  1  0.500369  0.650725  0.599254  1
  Zr  Zr161  1  0.384736  0.965003  0.626067  1
  Zr  Zr162  1  0.718069  0.631670  0.626067  1
  Zr  Zr163  1  0.734958  0.448640  0.647853  1
  Zr  Zr164  1  0.068291  0.115307  0.647853  1
  Zr  Zr165  1  0.952480  0.429711  0.675443  1
  Zr  Zr166  1  0.343509  0.438692  0.661835  1
  Zr  Zr167  1  0.676842  0.105359  0.661835  1
  Zr  Zr168  1  0.010175  0.772026  0.661835  1
  Zr  Zr169  1  0.401625  0.781974  0.647853  1
  Zr  Zr170  1  0.285814  0.096378  0.675443  1
  Zr  Zr171  1  0.619147  0.763044  0.675443  1
  Zr  Zr172  1  0.659618  0.288625  0.639447  1
  Zr  Zr173  1  0.992951  0.955292  0.639447  1
  Zr  Zr174  1  0.878991  0.267787  0.666243  1
  Zr  Zr175  1  0.270128  0.277597  0.653014  1
  Zr  Zr176  1  0.603461  0.944263  0.653014  1
  Zr  Zr177  1  0.936795  0.610930  0.653014  1
  Zr  Zr178  1  0.326285  0.621958  0.639447  1
  Zr  Zr179  1  0.212324  0.934453  0.666243  1
  Zr  Zr180  1  0.545657  0.601120  0.666243  1
  Zr  Zr181  1  0.558721  0.420357  0.688378  1
  Zr  Zr182  1  0.892055  0.087023  0.688378  1
  Zr  Zr183  1  0.774855  0.402766  0.712518  1
  Zr  Zr184  1  0.169350  0.409965  0.700000  1
  Zr  Zr185  1  0.502683  0.076631  0.700000  1
  Zr  Zr186  1  0.836017  0.743298  0.700000  1
  Zr  Zr187  1  0.225388  0.753690  0.688378  1
  Zr  Zr188  1  0.108189  0.069433  0.712518  1
  Zr  Zr189  1  0.441522  0.736099  0.712518  1
  Zr  Zr190  1  0.484728  0.259211  0.680236  1
  Zr  Zr191  1  0.818061  0.925878  0.680236  1
  Zr  Zr192  1  0.703610  0.242163  0.705061  1
  Zr  Zr193  1  0.095296  0.251058  0.692776  1
  Zr  Zr194  1  0.428629  0.917725  0.692776  1
  Zr  Zr195  1  0.761962  0.584392  0.692776  1
  Zr  Zr196  1  0.151394  0.592544  0.680236  1
  Zr  Zr197  1  0.036944  0.908830  0.705061  1
  Zr  Zr198  1  0.370277  0.575496  0.705061  1
