# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07029234
_cell_length_b   7.87823518
_cell_length_c   47.55904283
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.43494882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr36
_cell_volume   1802.25526146
_cell_formula_units_Z   36
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  0.600063  0.641074  0.292138  1
  Zr  Zr2  1  0.806429  0.065817  0.319052  1
  Zr  Zr3  1  0.985480  0.412737  0.282819  1
  Zr  Zr4  1  0.201227  0.848477  0.305147  1
  Zr  Zr5  1  0.020111  0.510842  0.343532  1
  Zr  Zr6  1  0.234599  0.955408  0.367213  1
  Zr  Zr7  1  0.419308  0.292793  0.326696  1
  Zr  Zr8  1  0.625390  0.727178  0.354680  1
  Zr  Zr9  1  0.440669  0.391213  0.391821  1
  Zr  Zr10  1  0.647911  0.835475  0.417226  1
  Zr  Zr11  1  0.835311  0.173641  0.380517  1
  Zr  Zr12  1  0.043947  0.616533  0.405774  1
  Zr  Zr13  1  0.854308  0.276883  0.442783  1
  Zr  Zr14  1  0.060212  0.717517  0.468267  1
  Zr  Zr15  1  0.250281  0.055771  0.430666  1
  Zr  Zr16  1  0.458651  0.497613  0.455048  1
  Zr  Zr17  1  0.267786  0.160119  0.493260  1
  Zr  Zr18  1  0.473589  0.600540  0.518381  1
  Zr  Zr19  1  0.664360  0.938328  0.480330  1
  Zr  Zr20  1  0.870162  0.378750  0.505450  1
  Zr  Zr21  1  0.679297  0.041256  0.543663  1
  Zr  Zr22  1  0.887668  0.483097  0.568045  1
  Zr  Zr23  1  0.077737  0.821352  0.530444  1
  Zr  Zr24  1  0.283640  0.261985  0.555927  1
  Zr  Zr25  1  0.094001  0.922335  0.592937  1
  Zr  Zr26  1  0.302638  0.365227  0.618193  1
  Zr  Zr27  1  0.490037  0.703393  0.581485  1
  Zr  Zr28  1  0.697280  0.147655  0.606889  1
  Zr  Zr29  1  0.512559  0.811691  0.644030  1
  Zr  Zr30  1  0.718641  0.246075  0.672014  1
  Zr  Zr31  1  0.903349  0.583460  0.631498  1
  Zr  Zr32  1  0.117837  0.028026  0.655178  1
  Zr  Zr33  1  0.936721  0.690391  0.693564  1
  Zr  Zr34  1  0.152468  0.126131  0.715892  1
  Zr  Zr35  1  0.331519  0.473051  0.679659  1
  Zr  Zr36  1  0.537886  0.897794  0.706572  1
