# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37997950
_cell_length_b   10.11944012
_cell_length_c   49.21343375
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr40
_cell_volume   2181.28408594
_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  0.517315  0.380988  0.357591  1
  Zr  Zr2  1  0.517315  0.983311  0.314796  1
  Zr  Zr3  1  1.017315  0.782598  0.297952  1
  Zr  Zr4  1  1.017315  0.179591  0.336395  1
  Zr  Zr5  1  1.017315  0.483311  0.314796  1
  Zr  Zr6  1  1.017315  0.880988  0.357591  1
  Zr  Zr7  1  0.517315  0.679591  0.336395  1
  Zr  Zr8  1  0.517315  0.282598  0.297952  1
  Zr  Zr9  1  0.517315  0.177681  0.441390  1
  Zr  Zr10  1  0.517315  0.779055  0.399254  1
  Zr  Zr11  1  1.017315  0.579944  0.377975  1
  Zr  Zr12  1  1.017315  0.978631  0.420347  1
  Zr  Zr13  1  0.017315  0.279055  0.399254  1
  Zr  Zr14  1  1.017315  0.677681  0.441390  1
  Zr  Zr15  1  0.517315  0.478631  0.420347  1
  Zr  Zr16  1  0.517315  0.079944  0.377975  1
  Zr  Zr17  1  0.517315  0.974481  0.525805  1
  Zr  Zr18  1  0.517315  0.576098  0.483617  1
  Zr  Zr19  1  1.017315  0.376870  0.462521  1
  Zr  Zr20  1  1.017315  0.775252  0.504708  1
  Zr  Zr21  1  0.017315  0.076098  0.483617  1
  Zr  Zr22  1  0.017315  0.474481  0.525805  1
  Zr  Zr23  1  0.517315  0.275252  0.504708  1
  Zr  Zr24  1  0.517315  0.876870  0.462521  1
  Zr  Zr25  1  0.517315  0.771406  0.610351  1
  Zr  Zr26  1  0.517315  0.372719  0.567979  1
  Zr  Zr27  1  1.017315  0.173669  0.546935  1
  Zr  Zr28  1  1.017315  0.572295  0.589072  1
  Zr  Zr29  1  0.017315  0.872719  0.567979  1
  Zr  Zr30  1  1.017315  0.271406  0.610351  1
  Zr  Zr31  1  0.517315  0.072295  0.589072  1
  Zr  Zr32  1  0.517315  0.673669  0.546935  1
  Zr  Zr33  1  0.517315  0.568752  0.690374  1
  Zr  Zr34  1  0.517315  0.171760  0.651930  1
  Zr  Zr35  1  1.017315  0.970362  0.630734  1
  Zr  Zr36  1  1.017315  0.368039  0.673529  1
  Zr  Zr37  1  1.017315  0.671760  0.651930  1
  Zr  Zr38  1  1.017315  0.068752  0.690374  1
  Zr  Zr39  1  0.517315  0.868039  0.673529  1
  Zr  Zr40  1  0.517315  0.470362  0.630734  1
