# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43644847
_cell_length_b   14.27062706
_cell_length_c   46.93999076
_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   4202.36872433
_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  0.134732  0.767856  0.298746  1
  Zr  Zr2  1  0.293158  0.085176  0.322254  1
  Zr  Zr3  1  0.979064  0.456658  0.278843  1
  Zr  Zr4  1  0.979064  0.956658  0.278843  1
  Zr  Zr5  1  0.134732  0.267856  0.298746  1
  Zr  Zr6  1  0.293158  0.585176  0.322254  1
  Zr  Zr7  1  0.479064  0.956658  0.278843  1
  Zr  Zr8  1  0.634732  0.267856  0.298746  1
  Zr  Zr9  1  0.793158  0.585176  0.322254  1
  Zr  Zr10  1  0.634732  0.767856  0.298746  1
  Zr  Zr11  1  0.793158  0.085176  0.322254  1
  Zr  Zr12  1  0.479064  0.456658  0.278843  1
  Zr  Zr13  1  0.608227  0.715995  0.366056  1
  Zr  Zr14  1  0.765443  0.030747  0.388524  1
  Zr  Zr15  1  0.450260  0.399653  0.343261  1
  Zr  Zr16  1  0.450260  0.899653  0.343261  1
  Zr  Zr17  1  0.608227  0.215995  0.366056  1
  Zr  Zr18  1  0.765443  0.530747  0.388524  1
  Zr  Zr19  1  0.950260  0.899653  0.343261  1
  Zr  Zr20  1  0.108227  0.215995  0.366056  1
  Zr  Zr21  1  0.265443  0.530747  0.388524  1
  Zr  Zr22  1  0.108227  0.715995  0.366056  1
  Zr  Zr23  1  0.265443  0.030747  0.388524  1
  Zr  Zr24  1  0.950260  0.399653  0.343261  1
  Zr  Zr25  1  0.080857  0.662235  0.432930  1
  Zr  Zr26  1  0.238395  0.977643  0.455187  1
  Zr  Zr27  1  0.923186  0.346576  0.410580  1
  Zr  Zr28  1  0.923186  0.846576  0.410580  1
  Zr  Zr29  1  0.080857  0.162235  0.432930  1
  Zr  Zr30  1  0.238395  0.477643  0.455187  1
  Zr  Zr31  1  0.423186  0.846576  0.410580  1
  Zr  Zr32  1  0.580857  0.162235  0.432930  1
  Zr  Zr33  1  0.738395  0.477643  0.455187  1
  Zr  Zr34  1  0.580857  0.662235  0.432930  1
  Zr  Zr35  1  0.738395  0.977643  0.455187  1
  Zr  Zr36  1  0.423186  0.346576  0.410580  1
  Zr  Zr37  1  0.553636  0.608782  0.499748  1
  Zr  Zr38  1  0.711245  0.924327  0.522019  1
  Zr  Zr39  1  0.396028  0.293236  0.477478  1
  Zr  Zr40  1  0.396028  0.793236  0.477478  1
  Zr  Zr41  1  0.553636  0.108782  0.499748  1
  Zr  Zr42  1  0.711245  0.424327  0.522019  1
  Zr  Zr43  1  0.896028  0.793236  0.477478  1
  Zr  Zr44  1  0.053636  0.108782  0.499748  1
  Zr  Zr45  1  0.211245  0.424327  0.522019  1
  Zr  Zr46  1  0.053636  0.608782  0.499748  1
  Zr  Zr47  1  0.211245  0.924327  0.522019  1
  Zr  Zr48  1  0.896028  0.293236  0.477478  1
  Zr  Zr49  1  0.026416  0.555329  0.566566  1
  Zr  Zr50  1  0.184086  0.870987  0.588916  1
  Zr  Zr51  1  0.868878  0.239920  0.544309  1
  Zr  Zr52  1  0.868878  0.739920  0.544309  1
  Zr  Zr53  1  0.026416  0.055329  0.566566  1
  Zr  Zr54  1  0.184086  0.370987  0.588916  1
  Zr  Zr55  1  0.368878  0.739920  0.544309  1
  Zr  Zr56  1  0.526416  0.055329  0.566566  1
  Zr  Zr57  1  0.684086  0.370987  0.588916  1
  Zr  Zr58  1  0.526416  0.555329  0.566566  1
  Zr  Zr59  1  0.684086  0.870987  0.588916  1
  Zr  Zr60  1  0.368878  0.239920  0.544309  1
  Zr  Zr61  1  0.499046  0.501568  0.633440  1
  Zr  Zr62  1  0.657013  0.817910  0.656235  1
  Zr  Zr63  1  0.341829  0.186817  0.610973  1
  Zr  Zr64  1  0.341829  0.686817  0.610973  1
  Zr  Zr65  1  0.499046  1.001568  0.633440  1
  Zr  Zr66  1  0.657013  0.317910  0.656235  1
  Zr  Zr67  1  0.841829  0.686817  0.610973  1
  Zr  Zr68  1  0.999046  1.001568  0.633440  1
  Zr  Zr69  1  0.157013  0.317910  0.656235  1
  Zr  Zr70  1  0.999046  0.501568  0.633440  1
  Zr  Zr71  1  0.157013  0.817910  0.656235  1
  Zr  Zr72  1  0.841829  0.186817  0.610973  1
  Zr  Zr73  1  0.972541  0.449707  0.700750  1
  Zr  Zr74  1  0.128209  0.760905  0.720653  1
  Zr  Zr75  1  0.814115  0.132387  0.677242  1
  Zr  Zr76  1  0.814115  0.632387  0.677242  1
  Zr  Zr77  1  0.972541  0.949707  0.700750  1
  Zr  Zr78  1  0.128209  0.260905  0.720653  1
  Zr  Zr79  1  0.314115  0.632387  0.677242  1
  Zr  Zr80  1  0.472541  0.949707  0.700750  1
  Zr  Zr81  1  0.628209  0.260905  0.720653  1
  Zr  Zr82  1  0.472541  0.449707  0.700750  1
  Zr  Zr83  1  0.628209  0.760905  0.720653  1
  Zr  Zr84  1  0.314115  0.132387  0.677242  1
