# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43285676
_cell_length_b   14.26973665
_cell_length_c   46.95670706
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr84
_cell_volume   4201.25725634
_cell_formula_units_Z   84
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  0.134905  0.767834  0.298604  1
  Zr  Zr2  1  0.293354  0.085175  0.322121  1
  Zr  Zr3  1  0.979260  0.456677  0.278706  1
  Zr  Zr4  1  0.979260  0.956677  0.278706  1
  Zr  Zr5  1  0.134905  0.267834  0.298604  1
  Zr  Zr6  1  0.293354  0.585175  0.322121  1
  Zr  Zr7  1  0.479260  0.956677  0.278706  1
  Zr  Zr8  1  0.634905  0.267834  0.298604  1
  Zr  Zr9  1  0.793354  0.585175  0.322121  1
  Zr  Zr10  1  0.634905  0.767834  0.298604  1
  Zr  Zr11  1  0.793354  0.085175  0.322121  1
  Zr  Zr12  1  0.479260  0.456677  0.278706  1
  Zr  Zr13  1  0.608452  0.716006  0.365908  1
  Zr  Zr14  1  0.765676  0.030756  0.388369  1
  Zr  Zr15  1  0.450465  0.399651  0.343113  1
  Zr  Zr16  1  0.450465  0.899651  0.343113  1
  Zr  Zr17  1  0.608452  0.216006  0.365908  1
  Zr  Zr18  1  0.765676  0.530756  0.388369  1
  Zr  Zr19  1  0.950465  0.899651  0.343113  1
  Zr  Zr20  1  0.108452  0.216006  0.365908  1
  Zr  Zr21  1  0.265676  0.530756  0.388369  1
  Zr  Zr22  1  0.108452  0.716006  0.365908  1
  Zr  Zr23  1  0.265676  0.030756  0.388369  1
  Zr  Zr24  1  0.950465  0.399651  0.343113  1
  Zr  Zr25  1  0.081115  0.662253  0.432767  1
  Zr  Zr26  1  0.238666  0.977667  0.455019  1
  Zr  Zr27  1  0.923434  0.346592  0.410421  1
  Zr  Zr28  1  0.923434  0.846592  0.410421  1
  Zr  Zr29  1  0.081115  0.162253  0.432767  1
  Zr  Zr30  1  0.238666  0.477667  0.455019  1
  Zr  Zr31  1  0.423434  0.846592  0.410421  1
  Zr  Zr32  1  0.581115  0.162253  0.432767  1
  Zr  Zr33  1  0.738666  0.477667  0.455019  1
  Zr  Zr34  1  0.581115  0.662253  0.432767  1
  Zr  Zr35  1  0.738666  0.977667  0.455019  1
  Zr  Zr36  1  0.423434  0.346592  0.410421  1
  Zr  Zr37  1  0.553932  0.608813  0.499570  1
  Zr  Zr38  1  0.711552  0.924362  0.521836  1
  Zr  Zr39  1  0.396311  0.293264  0.477305  1
  Zr  Zr40  1  0.396311  0.793264  0.477305  1
  Zr  Zr41  1  0.553932  0.108813  0.499570  1
  Zr  Zr42  1  0.711552  0.424362  0.521836  1
  Zr  Zr43  1  0.896311  0.793264  0.477305  1
  Zr  Zr44  1  0.053932  0.108813  0.499570  1
  Zr  Zr45  1  0.211552  0.424362  0.521836  1
  Zr  Zr46  1  0.053932  0.608813  0.499570  1
  Zr  Zr47  1  0.211552  0.924362  0.521836  1
  Zr  Zr48  1  0.896311  0.293264  0.477305  1
  Zr  Zr49  1  0.026748  0.555373  0.566374  1
  Zr  Zr50  1  0.184429  0.871034  0.588719  1
  Zr  Zr51  1  0.869197  0.239960  0.544122  1
  Zr  Zr52  1  0.869197  0.739960  0.544122  1
  Zr  Zr53  1  0.026748  0.055373  0.566374  1
  Zr  Zr54  1  0.184429  0.371034  0.588719  1
  Zr  Zr55  1  0.369197  0.739960  0.544122  1
  Zr  Zr56  1  0.526748  0.055373  0.566374  1
  Zr  Zr57  1  0.684429  0.371034  0.588719  1
  Zr  Zr58  1  0.526748  0.555373  0.566374  1
  Zr  Zr59  1  0.684429  0.871034  0.588719  1
  Zr  Zr60  1  0.369197  0.239960  0.544122  1
  Zr  Zr61  1  0.499412  0.501620  0.633233  1
  Zr  Zr62  1  0.657398  0.817975  0.656027  1
  Zr  Zr63  1  0.342187  0.186871  0.610772  1
  Zr  Zr64  1  0.342187  0.686871  0.610772  1
  Zr  Zr65  1  0.499412  1.001620  0.633233  1
  Zr  Zr66  1  0.657398  0.317975  0.656027  1
  Zr  Zr67  1  0.842187  0.686871  0.610772  1
  Zr  Zr68  1  0.999412  1.001620  0.633233  1
  Zr  Zr69  1  0.157398  0.317975  0.656027  1
  Zr  Zr70  1  0.999412  0.501620  0.633233  1
  Zr  Zr71  1  0.157398  0.817975  0.656027  1
  Zr  Zr72  1  0.842187  0.186871  0.610772  1
  Zr  Zr73  1  0.972958  0.449792  0.700537  1
  Zr  Zr74  1  0.128603  0.760949  0.720434  1
  Zr  Zr75  1  0.814509  0.132451  0.677020  1
  Zr  Zr76  1  0.814509  0.632451  0.677020  1
  Zr  Zr77  1  0.972958  0.949792  0.700537  1
  Zr  Zr78  1  0.128603  0.260949  0.720434  1
  Zr  Zr79  1  0.314509  0.632451  0.677020  1
  Zr  Zr80  1  0.472958  0.949792  0.700537  1
  Zr  Zr81  1  0.628603  0.260949  0.720434  1
  Zr  Zr82  1  0.472958  0.449792  0.700537  1
  Zr  Zr83  1  0.628603  0.760949  0.720434  1
  Zr  Zr84  1  0.314509  0.132451  0.677020  1
