# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46362781
_cell_length_b   16.47519904
_cell_length_c   49.46719582
_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   Zr72
_cell_volume   3637.77586181
_cell_formula_units_Z   72
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  1.009062  0.565823  0.297242  1
  Zr  Zr2  1  1.009062  0.176213  0.322725  1
  Zr  Zr3  1  1.009062  0.949289  0.274558  1
  Zr  Zr4  1  0.509062  0.676213  0.322725  1
  Zr  Zr5  1  0.509062  0.449289  0.274558  1
  Zr  Zr6  1  0.509062  0.065823  0.297242  1
  Zr  Zr7  1  0.509062  0.484324  0.336886  1
  Zr  Zr8  1  0.509062  0.259023  0.285837  1
  Zr  Zr9  1  0.509062  0.872243  0.310949  1
  Zr  Zr10  1  1.009062  0.759023  0.285837  1
  Zr  Zr11  1  1.009062  0.372243  0.310949  1
  Zr  Zr12  1  1.009062  0.984324  0.336886  1
  Zr  Zr13  1  1.009062  0.408081  0.375352  1
  Zr  Zr14  1  1.009062  0.023720  0.400653  1
  Zr  Zr15  1  1.009062  0.792525  0.348617  1
  Zr  Zr16  1  0.509062  0.523720  0.400653  1
  Zr  Zr17  1  0.509062  0.292525  0.348617  1
  Zr  Zr18  1  0.509062  0.908081  0.375352  1
  Zr  Zr19  1  0.509062  0.330847  0.413272  1
  Zr  Zr20  1  0.509062  0.100806  0.361696  1
  Zr  Zr21  1  0.509062  0.715676  0.387506  1
  Zr  Zr22  1  1.009062  0.600806  0.361696  1
  Zr  Zr23  1  1.009062  0.215676  0.387506  1
  Zr  Zr24  1  1.009062  0.830847  0.413272  1
  Zr  Zr25  1  1.009062  0.253899  0.451789  1
  Zr  Zr26  1  1.009062  0.869129  0.477634  1
  Zr  Zr27  1  1.009062  0.638613  0.426122  1
  Zr  Zr28  1  0.509062  0.369129  0.477634  1
  Zr  Zr29  1  0.509062  0.138613  0.426122  1
  Zr  Zr30  1  0.509062  0.753899  0.451789  1
  Zr  Zr31  1  0.509062  0.176797  0.490364  1
  Zr  Zr32  1  0.509062  0.946257  0.439219  1
  Zr  Zr33  1  0.509062  0.561609  0.464781  1
  Zr  Zr34  1  1.009062  0.446257  0.439219  1
  Zr  Zr35  1  1.009062  0.061609  0.464781  1
  Zr  Zr36  1  1.009062  0.676797  0.490364  1
  Zr  Zr37  1  1.009062  0.099614  0.528939  1
  Zr  Zr38  1  1.009062  0.714966  0.554501  1
  Zr  Zr39  1  1.009062  0.484426  0.503356  1
  Zr  Zr40  1  0.509062  0.214966  0.554501  1
  Zr  Zr41  1  0.509062  0.984426  0.503356  1
  Zr  Zr42  1  0.509062  0.599614  0.528939  1
  Zr  Zr43  1  0.509062  0.022611  0.567598  1
  Zr  Zr44  1  0.509062  0.792094  0.516087  1
  Zr  Zr45  1  0.509062  0.407325  0.541931  1
  Zr  Zr46  1  1.009062  0.292094  0.516087  1
  Zr  Zr47  1  1.009062  0.907325  0.541931  1
  Zr  Zr48  1  1.009062  0.522611  0.567598  1
  Zr  Zr49  1  1.009062  0.945548  0.606214  1
  Zr  Zr50  1  1.009062  0.560417  0.632024  1
  Zr  Zr51  1  1.009062  0.330377  0.580448  1
  Zr  Zr52  1  0.509062  0.060417  0.632024  1
  Zr  Zr53  1  0.509062  0.830377  0.580448  1
  Zr  Zr54  1  0.509062  0.445548  0.606214  1
  Zr  Zr55  1  0.509062  0.868698  0.645103  1
  Zr  Zr56  1  0.509062  0.637503  0.593067  1
  Zr  Zr57  1  0.509062  0.253143  0.618368  1
  Zr  Zr58  1  1.009062  0.137503  0.593067  1
  Zr  Zr59  1  1.009062  0.753143  0.618368  1
  Zr  Zr60  1  1.009062  0.368698  0.645103  1
  Zr  Zr61  1  1.009062  0.788980  0.682771  1
  Zr  Zr62  1  1.009062  0.402200  0.707883  1
  Zr  Zr63  1  1.009062  0.176899  0.656834  1
  Zr  Zr64  1  0.509062  0.902200  0.707883  1
  Zr  Zr65  1  0.509062  0.676899  0.656834  1
  Zr  Zr66  1  0.509062  0.288980  0.682771  1
  Zr  Zr67  1  0.509062  0.711934  0.719162  1
  Zr  Zr68  1  0.509062  0.485010  0.670995  1
  Zr  Zr69  1  0.509062  0.095400  0.696479  1
  Zr  Zr70  1  1.009062  0.985010  0.670995  1
  Zr  Zr71  1  1.009062  0.595400  0.696479  1
  Zr  Zr72  1  1.009062  0.211934  0.719162  1
