# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44301509
_cell_length_b   13.84857399
_cell_length_c   50.50098585
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr84
_cell_volume   4391.93459074
_cell_formula_units_Z   84
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  0.605673  0.792453  0.283689  1
  Zr  Zr2  1  0.765018  0.109421  0.301978  1
  Zr  Zr3  1  0.919689  0.422253  0.321739  1
  Zr  Zr4  1  0.921875  0.925083  0.322200  1
  Zr  Zr5  1  0.077759  0.236172  0.343794  1
  Zr  Zr6  1  0.764894  0.607861  0.301740  1
  Zr  Zr7  1  0.422439  0.925544  0.322077  1
  Zr  Zr8  1  0.104920  0.290087  0.285574  1
  Zr  Zr9  1  0.263457  0.604754  0.301404  1
  Zr  Zr10  1  0.106553  0.792326  0.283708  1
  Zr  Zr11  1  0.263609  0.108621  0.302032  1
  Zr  Zr12  1  0.423391  0.421723  0.321579  1
  Zr  Zr13  1  0.078730  0.736394  0.342862  1
  Zr  Zr14  1  0.235746  0.051614  0.363773  1
  Zr  Zr15  1  0.392021  0.364264  0.384474  1
  Zr  Zr16  1  0.391086  0.864864  0.384871  1
  Zr  Zr17  1  0.547629  0.179110  0.405664  1
  Zr  Zr18  1  0.234085  0.549221  0.363224  1
  Zr  Zr19  1  0.891097  0.864992  0.384813  1
  Zr  Zr20  1  0.578295  0.237269  0.341890  1
  Zr  Zr21  1  0.733894  0.549531  0.363232  1
  Zr  Zr22  1  0.577216  0.736356  0.342860  1
  Zr  Zr23  1  0.733819  0.051722  0.363752  1
  Zr  Zr24  1  0.889569  0.364278  0.384511  1
  Zr  Zr25  1  0.547242  0.678198  0.405453  1
  Zr  Zr26  1  0.704013  0.993089  0.426719  1
  Zr  Zr27  1  0.860461  0.307155  0.447601  1
  Zr  Zr28  1  0.860555  0.806801  0.447536  1
  Zr  Zr29  1  0.017224  0.121219  0.468723  1
  Zr  Zr30  1  0.703977  0.492760  0.426437  1
  Zr  Zr31  1  0.360497  0.806702  0.447546  1
  Zr  Zr32  1  0.047463  0.178799  0.406069  1
  Zr  Zr33  1  0.203850  0.492403  0.426337  1
  Zr  Zr34  1  0.047286  0.678163  0.405438  1
  Zr  Zr35  1  0.204278  0.993066  0.426723  1
  Zr  Zr36  1  0.360886  0.307151  0.447590  1
  Zr  Zr37  1  0.017118  0.620838  0.468388  1
  Zr  Zr38  1  0.173844  0.935209  0.489576  1
  Zr  Zr39  1  0.330432  0.249393  0.510558  1
  Zr  Zr40  1  0.330239  0.749210  0.510415  1
  Zr  Zr41  1  0.486923  0.063594  0.531643  1
  Zr  Zr42  1  0.173684  0.435101  0.489427  1
  Zr  Zr43  1  0.830271  0.749285  0.510438  1
  Zr  Zr44  1  0.517241  0.121259  0.468654  1
  Zr  Zr45  1  0.673706  0.435166  0.489445  1
  Zr  Zr46  1  0.516994  0.620842  0.468392  1
  Zr  Zr47  1  0.673622  0.935212  0.489577  1
  Zr  Zr48  1  0.830231  0.249394  0.510559  1
  Zr  Zr49  1  0.486846  0.563267  0.531297  1
  Zr  Zr50  1  0.643148  0.877639  0.552493  1
  Zr  Zr51  1  0.800005  0.191963  0.573590  1
  Zr  Zr52  1  0.799956  0.691628  0.573332  1
  Zr  Zr53  1  0.956873  1.006649  0.594159  1
  Zr  Zr54  1  0.643389  0.377451  0.552397  1
  Zr  Zr55  1  0.299761  0.691171  0.573237  1
  Zr  Zr56  1  0.986964  0.063662  0.531511  1
  Zr  Zr57  1  0.143314  0.377321  0.552418  1
  Zr  Zr58  1  0.986709  0.563266  0.531302  1
  Zr  Zr59  1  0.143703  0.877635  0.552486  1
  Zr  Zr60  1  0.300283  0.191949  0.573595  1
  Zr  Zr61  1  0.956438  0.505628  0.594126  1
  Zr  Zr62  1  0.114221  0.819119  0.615281  1
  Zr  Zr63  1  0.271126  0.135543  0.636798  1
  Zr  Zr64  1  0.269170  0.632762  0.636296  1
  Zr  Zr65  1  0.425446  0.946557  0.657844  1
  Zr  Zr66  1  0.113221  0.320092  0.615590  1
  Zr  Zr67  1  0.769177  0.633200  0.636226  1
  Zr  Zr68  1  0.456631  1.006200  0.594722  1
  Zr  Zr69  1  0.613208  0.320070  0.615486  1
  Zr  Zr70  1  0.456468  0.505616  0.594107  1
  Zr  Zr71  1  0.611346  0.819144  0.615306  1
  Zr  Zr72  1  0.768983  0.135638  0.636785  1
  Zr  Zr73  1  0.426753  0.446168  0.657064  1
  Zr  Zr74  1  0.580257  0.760664  0.677974  1
  Zr  Zr75  1  0.742005  0.079060  0.696830  1
  Zr  Zr76  1  0.741730  0.577860  0.696515  1
  Zr  Zr77  1  0.899544  0.895995  0.713241  1
  Zr  Zr78  1  0.582649  0.264034  0.678379  1
  Zr  Zr79  1  0.239057  0.572155  0.696231  1
  Zr  Zr80  1  0.926085  0.947814  0.655523  1
  Zr  Zr81  1  0.083248  0.264447  0.678166  1
  Zr  Zr82  1  0.924214  0.446170  0.657103  1
  Zr  Zr83  1  0.084369  0.760292  0.677884  1
  Zr  Zr84  1  0.239342  0.078343  0.696883  1
