# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52805455
_cell_length_b   10.88519173
_cell_length_c   46.38334564
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   75.19805542
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr52
_cell_volume   2698.44597641
_cell_formula_units_Z   52
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  0.356726  0.668944  0.302766  1
  Zr  Zr2  1  0.597255  0.182189  0.286872  1
  Zr  Zr3  1  0.115042  0.425650  0.295387  1
  Zr  Zr4  1  0.365517  0.943769  0.279822  1
  Zr  Zr5  1  0.859151  0.648412  0.337251  1
  Zr  Zr6  1  0.105177  0.160171  0.320792  1
  Zr  Zr7  1  0.625396  0.403301  0.329226  1
  Zr  Zr8  1  0.875465  0.911547  0.311310  1
  Zr  Zr9  1  0.365227  0.623865  0.371817  1
  Zr  Zr10  1  0.610627  0.134623  0.354499  1
  Zr  Zr11  1  0.143732  0.380144  0.363411  1
  Zr  Zr12  1  0.385123  0.891946  0.346557  1
  Zr  Zr13  1  0.874999  0.600229  0.406770  1
  Zr  Zr14  1  0.119336  0.112281  0.389816  1
  Zr  Zr15  1  0.656847  0.355855  0.398311  1
  Zr  Zr16  1  0.900881  0.867540  0.381042  1
  Zr  Zr17  1  0.385930  0.577036  0.441225  1
  Zr  Zr18  1  0.630225  0.088514  0.424010  1
  Zr  Zr19  1  0.168679  0.332960  0.432750  1
  Zr  Zr20  1  0.413038  0.844230  0.415508  1
  Zr  Zr21  1  0.897225  0.553587  0.475829  1
  Zr  Zr22  1  0.141515  0.065225  0.458637  1
  Zr  Zr23  1  0.680514  0.309355  0.467248  1
  Zr  Zr24  1  0.924673  0.821039  0.450044  1
  Zr  Zr25  1  0.408722  0.530240  0.510355  1
  Zr  Zr26  1  0.652963  0.041836  0.493122  1
  Zr  Zr27  1  0.192084  0.286022  0.501798  1
  Zr  Zr28  1  0.436325  0.797618  0.484565  1
  Zr  Zr29  1  0.920374  0.506819  0.544876  1
  Zr  Zr30  1  0.164533  0.018503  0.527672  1
  Zr  Zr31  1  0.703532  0.262633  0.536282  1
  Zr  Zr32  1  0.947822  0.774270  0.519091  1
  Zr  Zr33  1  0.432009  0.483627  0.579411  1
  Zr  Zr34  1  0.676368  0.994898  0.562170  1
  Zr  Zr35  1  0.214822  0.239344  0.570910  1
  Zr  Zr36  1  0.459117  0.750821  0.553695  1
  Zr  Zr37  1  0.944166  0.460317  0.613878  1
  Zr  Zr38  1  0.188200  0.972003  0.596609  1
  Zr  Zr39  1  0.725711  0.215577  0.605103  1
  Zr  Zr40  1  0.970048  0.727628  0.588150  1
  Zr  Zr41  1  0.459924  0.435911  0.648363  1
  Zr  Zr42  1  0.701315  0.947714  0.631509  1
  Zr  Zr43  1  0.234420  0.193234  0.640421  1
  Zr  Zr44  1  0.479820  0.703992  0.623103  1
  Zr  Zr45  1  0.969582  0.416310  0.683610  1
  Zr  Zr46  1  0.219651  0.924557  0.665694  1
  Zr  Zr47  1  0.739869  0.167687  0.674128  1
  Zr  Zr48  1  0.985896  0.679445  0.657668  1
  Zr  Zr49  1  0.479529  0.384088  0.715098  1
  Zr  Zr50  1  0.730005  0.902208  0.699532  1
  Zr  Zr51  1  0.247791  0.145669  0.708048  1
  Zr  Zr52  1  0.488320  0.658913  0.692154  1
