# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19477804
_cell_length_b   13.47323185
_cell_length_c   48.01351951
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   96.86636945
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr40
_cell_volume   2051.87025619
_cell_formula_units_Z   40
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  0.488935  0.970068  0.314306  1
  Zr  Zr2  1  0.773660  0.539789  0.291547  1
  Zr  Zr3  1  0.888853  0.771227  0.296355  1
  Zr  Zr4  1  0.174993  0.343761  0.274321  1
  Zr  Zr5  1  0.923184  0.838573  0.359495  1
  Zr  Zr6  1  0.205485  0.403625  0.336515  1
  Zr  Zr7  1  0.324080  0.641430  0.342031  1
  Zr  Zr8  1  0.605428  0.205128  0.317656  1
  Zr  Zr9  1  0.357656  0.707367  0.405464  1
  Zr  Zr10  1  0.640307  0.272837  0.382289  1
  Zr  Zr11  1  0.758435  0.510032  0.386844  1
  Zr  Zr12  1  0.041419  0.076193  0.364401  1
  Zr  Zr13  1  0.792096  0.576008  0.450850  1
  Zr  Zr14  1  0.074930  0.141794  0.428037  1
  Zr  Zr15  1  0.193190  0.379277  0.432191  1
  Zr  Zr16  1  0.475917  0.944801  0.409511  1
  Zr  Zr17  1  0.226832  0.445226  0.496296  1
  Zr  Zr18  1  0.509547  0.010771  0.473561  1
  Zr  Zr19  1  0.628034  0.248679  0.477738  1
  Zr  Zr20  1  0.910756  0.814223  0.455090  1
  Zr  Zr21  1  0.661491  0.314298  0.541719  1
  Zr  Zr22  1  0.944213  0.879842  0.519071  1
  Zr  Zr23  1  0.062700  0.117750  0.523248  1
  Zr  Zr24  1  0.345415  0.683294  0.500513  1
  Zr  Zr25  1  0.096330  0.183720  0.587298  1
  Zr  Zr26  1  0.379057  0.749243  0.564618  1
  Zr  Zr27  1  0.497317  0.986726  0.568772  1
  Zr  Zr28  1  0.780151  0.552513  0.545959  1
  Zr  Zr29  1  0.530828  0.052328  0.632408  1
  Zr  Zr30  1  0.813812  0.618488  0.609965  1
  Zr  Zr31  1  0.931940  0.855683  0.614520  1
  Zr  Zr32  1  0.214591  0.421154  0.591345  1
  Zr  Zr33  1  0.966819  0.923393  0.679153  1
  Zr  Zr34  1  0.248167  0.487091  0.654778  1
  Zr  Zr35  1  0.366762  0.724896  0.660294  1
  Zr  Zr36  1  0.649063  0.289948  0.637314  1
  Zr  Zr37  1  0.397253  0.784760  0.722488  1
  Zr  Zr38  1  0.683394  0.357294  0.700454  1
  Zr  Zr39  1  0.798587  0.588732  0.705262  1
  Zr  Zr40  1  0.083312  0.158453  0.682503  1
