# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89164948
_cell_length_b   11.84007910
_cell_length_c   47.82573969
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   101.55862464
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr54
_cell_volume   2713.77408914
_cell_formula_units_Z   54
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  0.608920  0.804520  0.278014  1
  Zr  Zr2  1  0.760790  0.111763  0.292192  1
  Zr  Zr3  1  0.915040  0.421642  0.308696  1
  Zr  Zr4  1  0.187053  0.962715  0.285364  1
  Zr  Zr5  1  0.337962  0.266927  0.300292  1
  Zr  Zr6  1  0.492720  0.577235  0.315586  1
  Zr  Zr7  1  0.075016  0.740495  0.322963  1
  Zr  Zr8  1  0.238157  0.066613  0.343257  1
  Zr  Zr9  1  0.394543  0.380339  0.358963  1
  Zr  Zr10  1  0.659768  0.909187  0.334935  1
  Zr  Zr11  1  0.814892  0.220838  0.350712  1
  Zr  Zr12  1  0.974726  0.540663  0.366488  1
  Zr  Zr13  1  0.553383  0.697999  0.373352  1
  Zr  Zr14  1  0.714919  0.020625  0.393524  1
  Zr  Zr15  1  0.873112  0.337587  0.408824  1
  Zr  Zr16  1  0.133432  0.857823  0.383298  1
  Zr  Zr17  1  0.293642  0.178439  0.401392  1
  Zr  Zr18  1  0.453668  0.498646  0.416878  1
  Zr  Zr19  1  0.031575  0.654764  0.424721  1
  Zr  Zr20  1  0.190869  0.973229  0.442591  1
  Zr  Zr21  1  0.351759  0.294974  0.459062  1
  Zr  Zr22  1  0.609686  0.811167  0.432799  1
  Zr  Zr23  1  0.772324  0.135920  0.451633  1
  Zr  Zr24  1  0.930778  0.453209  0.467092  1
  Zr  Zr25  1  0.509581  0.611023  0.475519  1
  Zr  Zr26  1  0.667674  0.927494  0.491745  1
  Zr  Zr27  1  0.830129  0.251896  0.509675  1
  Zr  Zr28  1  0.087575  0.767337  0.483261  1
  Zr  Zr29  1  0.250030  0.091739  0.501192  1
  Zr  Zr30  1  0.408123  0.408209  0.517417  1
  Zr  Zr31  1  0.986926  0.566024  0.525844  1
  Zr  Zr32  1  0.145381  0.883313  0.541303  1
  Zr  Zr33  1  0.308018  0.208066  0.560137  1
  Zr  Zr34  1  0.565945  0.724259  0.533874  1
  Zr  Zr35  1  0.726836  0.046004  0.550345  1
  Zr  Zr36  1  0.886129  0.364469  0.568215  1
  Zr  Zr37  1  0.464036  0.520587  0.576058  1
  Zr  Zr38  1  0.624063  0.840794  0.591545  1
  Zr  Zr39  1  0.784272  0.161409  0.609638  1
  Zr  Zr40  1  0.044592  0.681646  0.584112  1
  Zr  Zr41  1  0.202786  0.998608  0.599412  1
  Zr  Zr42  1  0.364321  0.321234  0.619584  1
  Zr  Zr43  1  0.942979  0.478569  0.626448  1
  Zr  Zr44  1  0.102813  0.798395  0.642224  1
  Zr  Zr45  1  0.257936  0.110046  0.658001  1
  Zr  Zr46  1  0.523162  0.638893  0.633973  1
  Zr  Zr47  1  0.679547  0.952620  0.649679  1
  Zr  Zr48  1  0.842688  0.278738  0.669973  1
  Zr  Zr49  1  0.424985  0.441998  0.677350  1
  Zr  Zr50  1  0.579743  0.752306  0.692644  1
  Zr  Zr51  1  0.730651  0.056518  0.707572  1
  Zr  Zr52  1  0.002664  0.597590  0.684240  1
  Zr  Zr53  1  0.156914  0.907470  0.700744  1
  Zr  Zr54  1  0.308785  0.214713  0.714923  1
