# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41722285
_cell_length_b   14.33172199
_cell_length_c   47.20324539
_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   4231.35202603
_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  0.977782  0.950705  0.277244  1
  Zr  Zr2  1  0.135520  0.266163  0.297726  1
  Zr  Zr3  1  0.294357  0.583905  0.320111  1
  Zr  Zr4  1  0.135520  0.766163  0.297726  1
  Zr  Zr5  1  0.294357  0.083905  0.320111  1
  Zr  Zr6  1  0.977782  0.450705  0.277244  1
  Zr  Zr7  1  0.635520  0.766163  0.297726  1
  Zr  Zr8  1  0.794357  0.083905  0.320111  1
  Zr  Zr9  1  0.477782  0.450705  0.277244  1
  Zr  Zr10  1  0.477782  0.950705  0.277244  1
  Zr  Zr11  1  0.635520  0.266163  0.297726  1
  Zr  Zr12  1  0.794357  0.583905  0.320111  1
  Zr  Zr13  1  0.451716  0.898681  0.342749  1
  Zr  Zr14  1  0.609370  0.214054  0.364878  1
  Zr  Zr15  1  0.767262  0.529901  0.387240  1
  Zr  Zr16  1  0.609370  0.714054  0.364878  1
  Zr  Zr17  1  0.767262  0.029901  0.387240  1
  Zr  Zr18  1  0.451716  0.398681  0.342749  1
  Zr  Zr19  1  0.109370  0.714054  0.364878  1
  Zr  Zr20  1  0.267262  0.029901  0.387240  1
  Zr  Zr21  1  0.951716  0.398681  0.342749  1
  Zr  Zr22  1  0.951716  0.898681  0.342749  1
  Zr  Zr23  1  0.109370  0.214054  0.364878  1
  Zr  Zr24  1  0.267262  0.529901  0.387240  1
  Zr  Zr25  1  0.924998  0.845438  0.409333  1
  Zr  Zr26  1  0.082831  0.161170  0.431644  1
  Zr  Zr27  1  0.240566  0.476707  0.453874  1
  Zr  Zr28  1  0.082831  0.661170  0.431644  1
  Zr  Zr29  1  0.240566  0.976707  0.453874  1
  Zr  Zr30  1  0.924998  0.345438  0.409333  1
  Zr  Zr31  1  0.582831  0.661170  0.431644  1
  Zr  Zr32  1  0.740566  0.976707  0.453874  1
  Zr  Zr33  1  0.424998  0.345438  0.409333  1
  Zr  Zr34  1  0.424998  0.845438  0.409333  1
  Zr  Zr35  1  0.582831  0.161170  0.431644  1
  Zr  Zr36  1  0.740566  0.476707  0.453874  1
  Zr  Zr37  1  0.398380  0.792401  0.476102  1
  Zr  Zr38  1  0.556161  0.108029  0.498343  1
  Zr  Zr39  1  0.713942  0.423657  0.520583  1
  Zr  Zr40  1  0.556161  0.608029  0.498343  1
  Zr  Zr41  1  0.713942  0.923657  0.520583  1
  Zr  Zr42  1  0.398380  0.292401  0.476102  1
  Zr  Zr43  1  0.056161  0.608029  0.498343  1
  Zr  Zr44  1  0.213942  0.923657  0.520583  1
  Zr  Zr45  1  0.898380  0.292401  0.476102  1
  Zr  Zr46  1  0.898380  0.792401  0.476102  1
  Zr  Zr47  1  0.056161  0.108029  0.498343  1
  Zr  Zr48  1  0.213942  0.423657  0.520583  1
  Zr  Zr49  1  0.871756  0.739351  0.542812  1
  Zr  Zr50  1  0.029491  0.054888  0.565041  1
  Zr  Zr51  1  0.187325  0.370620  0.587352  1
  Zr  Zr52  1  0.029491  0.554888  0.565041  1
  Zr  Zr53  1  0.187325  0.870620  0.587352  1
  Zr  Zr54  1  0.871756  0.239351  0.542812  1
  Zr  Zr55  1  0.529491  0.554888  0.565041  1
  Zr  Zr56  1  0.687325  0.870620  0.587352  1
  Zr  Zr57  1  0.371756  0.239351  0.542812  1
  Zr  Zr58  1  0.371756  0.739351  0.542812  1
  Zr  Zr59  1  0.529491  0.054888  0.565041  1
  Zr  Zr60  1  0.687325  0.370620  0.587352  1
  Zr  Zr61  1  0.345060  0.686157  0.609445  1
  Zr  Zr62  1  0.502952  1.002004  0.631807  1
  Zr  Zr63  1  0.660607  0.317377  0.653936  1
  Zr  Zr64  1  0.502952  0.502004  0.631807  1
  Zr  Zr65  1  0.660607  0.817377  0.653936  1
  Zr  Zr66  1  0.345060  0.186157  0.609445  1
  Zr  Zr67  1  1.002952  0.502004  0.631807  1
  Zr  Zr68  1  0.160607  0.817377  0.653936  1
  Zr  Zr69  1  0.845060  0.186157  0.609445  1
  Zr  Zr70  1  0.845060  0.686157  0.609445  1
  Zr  Zr71  1  1.002952  1.002004  0.631807  1
  Zr  Zr72  1  0.160607  0.317377  0.653936  1
  Zr  Zr73  1  0.817965  0.632153  0.676574  1
  Zr  Zr74  1  0.976803  0.949895  0.698959  1
  Zr  Zr75  1  0.134540  0.265353  0.719442  1
  Zr  Zr76  1  0.976803  0.449895  0.698959  1
  Zr  Zr77  1  0.134540  0.765353  0.719442  1
  Zr  Zr78  1  0.817965  0.132153  0.676574  1
  Zr  Zr79  1  0.476803  0.449895  0.698959  1
  Zr  Zr80  1  0.634540  0.765353  0.719442  1
  Zr  Zr81  1  0.317965  0.132153  0.676574  1
  Zr  Zr82  1  0.317965  0.632153  0.676574  1
  Zr  Zr83  1  0.476803  0.949895  0.698959  1
  Zr  Zr84  1  0.634540  0.265353  0.719442  1
