# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.83903857
_cell_length_b   12.81138949
_cell_length_c   46.48043494
_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   7274.46878644
_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  0.633512  0.964185  0.338721  1
  Zr  Zr2  1  0.070829  0.747655  0.275149  1
  Zr  Zr3  1  0.022503  0.016772  0.323950  1
  Zr  Zr4  1  0.390097  0.061435  0.308698  1
  Zr  Zr5  1  0.733263  0.725950  0.307526  1
  Zr  Zr6  1  0.027359  0.425971  0.283835  1
  Zr  Zr7  1  0.443239  0.400502  0.277310  1
  Zr  Zr8  1  0.337263  0.671790  0.293189  1
  Zr  Zr9  1  0.669809  0.351539  0.322018  1
  Zr  Zr10  1  0.896875  0.237789  0.288337  1
  Zr  Zr11  1  0.225634  0.920705  0.286908  1
  Zr  Zr12  1  0.143338  0.184417  0.312791  1
  Zr  Zr13  1  0.565632  0.176154  0.300373  1
  Zr  Zr14  1  0.861497  0.895096  0.301391  1
  Zr  Zr15  1  0.201367  0.521881  0.302470  1
  Zr  Zr16  1  0.586634  0.568533  0.286928  1
  Zr  Zr17  1  0.478423  0.812363  0.316513  1
  Zr  Zr18  1  0.828055  0.479805  0.318197  1
  Zr  Zr19  1  0.506310  0.842454  0.383881  1
  Zr  Zr20  1  0.967838  0.650483  0.333438  1
  Zr  Zr21  1  0.898328  0.893650  0.367277  1
  Zr  Zr22  1  0.260802  0.953388  0.352156  1
  Zr  Zr23  1  0.613283  0.599126  0.352938  1
  Zr  Zr24  1  0.924600  0.261730  0.353501  1
  Zr  Zr25  1  0.326459  0.300322  0.334318  1
  Zr  Zr26  1  0.214951  0.550812  0.368994  1
  Zr  Zr27  1  0.560701  0.232087  0.366850  1
  Zr  Zr28  1  0.782661  0.114742  0.336169  1
  Zr  Zr29  1  0.134903  0.775316  0.334340  1
  Zr  Zr30  1  0.043354  0.044245  0.390369  1
  Zr  Zr31  1  0.419842  0.084759  0.374883  1
  Zr  Zr32  1  0.750514  0.752576  0.374517  1
  Zr  Zr33  1  0.075573  0.407887  0.347712  1
  Zr  Zr34  1  0.439543  0.477748  0.336037  1
  Zr  Zr35  1  0.363204  0.705557  0.362860  1
  Zr  Zr36  1  0.708114  0.379200  0.389366  1
  Zr  Zr37  1  0.389271  0.724414  0.429125  1
  Zr  Zr38  1  0.865019  0.511942  0.382377  1
  Zr  Zr39  1  0.773439  0.776627  0.441905  1
  Zr  Zr40  1  0.152929  0.804851  0.398961  1
  Zr  Zr41  1  0.468352  0.488550  0.399579  1
  Zr  Zr42  1  0.802529  0.137902  0.400481  1
  Zr  Zr43  1  0.177716  0.197970  0.381218  1
  Zr  Zr44  1  0.098551  0.432140  0.413529  1
  Zr  Zr45  1  0.442450  0.107924  0.442131  1
  Zr  Zr46  1  0.659849  0.993642  0.405680  1
  Zr  Zr47  1  0.991975  0.676423  0.404268  1
  Zr  Zr48  1  0.919711  0.920779  0.434647  1
  Zr  Zr49  1  0.285380  0.973628  0.419733  1
  Zr  Zr50  1  0.638241  0.620425  0.419892  1
  Zr  Zr51  1  0.950765  0.285047  0.420412  1
  Zr  Zr52  1  0.342200  0.325814  0.404442  1
  Zr  Zr53  1  0.240585  0.575635  0.435820  1
  Zr  Zr54  1  0.586315  0.254371  0.434511  1
  Zr  Zr55  1  0.263645  0.598214  0.502761  1
  Zr  Zr56  1  0.731093  0.401693  0.456497  1
  Zr  Zr57  1  0.660971  0.643217  0.486799  1
  Zr  Zr58  1  0.014127  0.700423  0.472196  1
  Zr  Zr59  1  0.365755  0.348622  0.472165  1
  Zr  Zr60  1  0.682674  0.017113  0.472778  1
  Zr  Zr61  1  0.067058  0.065837  0.457030  1
  Zr  Zr62  1  0.973204  0.307691  0.487562  1
  Zr  Zr63  1  0.308677  0.995596  0.486778  1
  Zr  Zr64  1  0.530479  0.865066  0.450662  1
  Zr  Zr65  1  0.886576  0.533339  0.449325  1
  Zr  Zr66  1  0.795803  0.799746  0.509352  1
  Zr  Zr67  1  0.175954  0.826061  0.464944  1
  Zr  Zr68  1  0.491441  0.510668  0.465149  1
  Zr  Zr69  1  0.826374  0.160996  0.466173  1
  Zr  Zr70  1  0.198845  0.220690  0.448989  1
  Zr  Zr71  1  0.121221  0.455512  0.479523  1
  Zr  Zr72  1  0.465222  0.130481  0.509442  1
  Zr  Zr73  1  0.143504  0.477959  0.545933  1
  Zr  Zr74  1  0.609898  0.276868  0.501605  1
  Zr  Zr75  1  0.514110  0.533052  0.531628  1
  Zr  Zr76  1  0.909223  0.555812  0.516268  1
  Zr  Zr77  1  0.221304  0.243647  0.516157  1
  Zr  Zr78  1  0.552978  0.887487  0.517576  1
  Zr  Zr79  1  0.942238  0.944381  0.501698  1
  Zr  Zr80  1  0.848992  0.183522  0.533093  1
  Zr  Zr81  1  0.198445  0.848556  0.531582  1
  Zr  Zr82  1  0.411822  0.746491  0.495419  1
  Zr  Zr83  1  0.753629  0.424459  0.523348  1
  Zr  Zr84  1  0.683360  0.666298  0.553795  1
  Zr  Zr85  1  0.036686  0.723348  0.539461  1
  Zr  Zr86  1  0.388731  0.371200  0.539428  1
  Zr  Zr87  1  0.704996  0.039526  0.539908  1
  Zr  Zr88  1  0.089878  0.088257  0.523610  1
  Zr  Zr89  1  0.995455  0.329941  0.554599  1
  Zr  Zr90  1  0.331773  0.017955  0.553809  1
  Zr  Zr91  1  0.017356  0.351757  0.621471  1
  Zr  Zr92  1  0.487622  0.153017  0.576700  1
  Zr  Zr93  1  0.412205  0.394040  0.606262  1
  Zr  Zr94  1  0.775812  0.447193  0.589458  1
  Zr  Zr95  1  0.112610  0.110365  0.589605  1
  Zr  Zr96  1  0.434241  0.768826  0.561945  1
  Zr  Zr97  1  0.818387  0.822204  0.576660  1
  Zr  Zr98  1  0.726997  0.061546  0.606694  1
  Zr  Zr99  1  0.059565  0.746802  0.606276  1
  Zr  Zr100  1  0.286584  0.620995  0.569658  1
  Zr  Zr101  1  0.633266  0.298985  0.568696  1
  Zr  Zr102  1  0.537215  0.555795  0.598457  1
  Zr  Zr103  1  0.931457  0.578396  0.583198  1
  Zr  Zr104  1  0.243911  0.265968  0.583152  1
  Zr  Zr105  1  0.575365  0.909814  0.584796  1
  Zr  Zr106  1  0.964359  0.967834  0.568760  1
  Zr  Zr107  1  0.871966  0.206505  0.601336  1
  Zr  Zr108  1  0.221232  0.871623  0.598470  1
  Zr  Zr109  1  0.898313  0.232624  0.672473  1
  Zr  Zr110  1  0.355095  0.040028  0.621107  1
  Zr  Zr111  1  0.268107  0.289567  0.649962  1
  Zr  Zr112  1  0.657455  0.322320  0.635903  1
  Zr  Zr113  1  0.987683  0.992002  0.635959  1
  Zr  Zr114  1  0.309909  0.644252  0.636765  1
  Zr  Zr115  1  0.705448  0.689592  0.621091  1
  Zr  Zr116  1  0.596265  0.930628  0.652703  1
  Zr  Zr117  1  0.955029  0.602635  0.649970  1
  Zr  Zr118  1  0.165916  0.500411  0.612141  1
  Zr  Zr119  1  0.511029  0.174218  0.643931  1
  Zr  Zr120  1  0.433922  0.413709  0.673244  1
  Zr  Zr121  1  0.800270  0.469998  0.654758  1
  Zr  Zr122  1  0.135616  0.134611  0.654841  1
  Zr  Zr123  1  0.456559  0.791138  0.628786  1
  Zr  Zr124  1  0.839611  0.845631  0.643902  1
  Zr  Zr125  1  0.750747  0.085566  0.672463  1
  Zr  Zr126  1  0.079319  0.768427  0.673242  1
  Zr  Zr127  1  0.802051  0.136834  0.731909  1
  Zr  Zr128  1  0.247300  0.893747  0.666046  1
  Zr  Zr129  1  0.118410  0.174280  0.719382  1
  Zr  Zr130  1  0.538021  0.197957  0.710037  1
  Zr  Zr131  1  0.863178  0.872666  0.709960  1
  Zr  Zr132  1  0.192116  0.526619  0.677763  1
  Zr  Zr133  1  0.559419  0.581798  0.665998  1
  Zr  Zr134  1  0.477847  0.812294  0.695755  1
  Zr  Zr135  1  0.840042  0.452521  0.719376  1
  Zr  Zr136  1  0.048511  0.383057  0.686116  1
  Zr  Zr137  1  0.369321  0.071365  0.689844  1
  Zr  Zr138  1  0.283571  0.316778  0.716090  1
  Zr  Zr139  1  0.667494  0.354807  0.701250  1
  Zr  Zr140  1  0.020050  0.001951  0.701326  1
  Zr  Zr141  1  0.328521  0.662712  0.702729  1
  Zr  Zr142  1  0.736827  0.703528  0.689845  1
  Zr  Zr143  1  0.622622  0.957033  0.717239  1
  Zr  Zr144  1  0.982098  0.618159  0.716077  1
