# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16301713
_cell_length_b   13.79825086
_cell_length_c   48.10910779
_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   Zr66
_cell_volume   3427.32196903
_cell_formula_units_Z   66
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  0.253795  0.663428  0.311195  1
  Zr  Zr2  1  0.253795  0.449778  0.287450  1
  Zr  Zr3  1  0.253795  0.057389  0.300042  1
  Zr  Zr4  1  0.753795  0.797251  0.306897  1
  Zr  Zr5  1  0.753795  0.579548  0.283941  1
  Zr  Zr6  1  0.753795  0.190699  0.295709  1
  Zr  Zr7  1  0.253795  0.479052  0.351746  1
  Zr  Zr8  1  0.253795  0.265503  0.325300  1
  Zr  Zr9  1  0.253795  0.871663  0.337825  1
  Zr  Zr10  1  0.753795  0.613060  0.347270  1
  Zr  Zr11  1  0.753795  0.399203  0.321285  1
  Zr  Zr12  1  0.753795  0.006866  0.333465  1
  Zr  Zr13  1  0.253795  0.293909  0.391752  1
  Zr  Zr14  1  0.253795  0.082103  0.365128  1
  Zr  Zr15  1  0.253795  0.689032  0.378193  1
  Zr  Zr16  1  0.753795  0.428434  0.387283  1
  Zr  Zr17  1  0.753795  0.216117  0.360848  1
  Zr  Zr18  1  0.753795  0.823588  0.373345  1
  Zr  Zr19  1  0.253795  0.109641  0.432008  1
  Zr  Zr20  1  0.253795  0.898587  0.405055  1
  Zr  Zr21  1  0.253795  0.504819  0.418656  1
  Zr  Zr22  1  0.753795  0.244517  0.427492  1
  Zr  Zr23  1  0.753795  0.033203  0.400575  1
  Zr  Zr24  1  0.753795  0.639750  0.413879  1
  Zr  Zr25  1  0.253795  0.925770  0.472276  1
  Zr  Zr26  1  0.253795  0.715130  0.445485  1
  Zr  Zr27  1  0.253795  0.320593  0.458898  1
  Zr  Zr28  1  0.753795  0.060747  0.467663  1
  Zr  Zr29  1  0.753795  0.849996  0.440706  1
  Zr  Zr30  1  0.753795  0.455626  0.454254  1
  Zr  Zr31  1  0.253795  0.741954  0.512641  1
  Zr  Zr32  1  0.253795  0.531290  0.485816  1
  Zr  Zr33  1  0.253795  0.136580  0.499151  1
  Zr  Zr34  1  0.753795  0.876934  0.507879  1
  Zr  Zr35  1  0.753795  0.666270  0.481055  1
  Zr  Zr36  1  0.753795  0.271645  0.494545  1
  Zr  Zr37  1  0.253795  0.558228  0.552990  1
  Zr  Zr38  1  0.253795  0.347477  0.526033  1
  Zr  Zr39  1  0.253795  0.952598  0.539442  1
  Zr  Zr40  1  0.753795  0.693094  0.548211  1
  Zr  Zr41  1  0.753795  0.482455  0.521420  1
  Zr  Zr42  1  0.753795  0.087632  0.534798  1
  Zr  Zr43  1  0.253795  0.375021  0.593121  1
  Zr  Zr44  1  0.253795  0.163707  0.566204  1
  Zr  Zr45  1  0.253795  0.768474  0.579817  1
  Zr  Zr46  1  0.753795  0.509638  0.588641  1
  Zr  Zr47  1  0.753795  0.298583  0.561688  1
  Zr  Zr48  1  0.753795  0.903405  0.575040  1
  Zr  Zr49  1  0.253795  0.192107  0.632848  1
  Zr  Zr50  1  0.253795  0.979790  0.606413  1
  Zr  Zr51  1  0.253795  0.584637  0.620350  1
  Zr  Zr52  1  0.753795  0.326121  0.628568  1
  Zr  Zr53  1  0.753795  0.114315  0.601944  1
  Zr  Zr54  1  0.753795  0.719193  0.615503  1
  Zr  Zr55  1  0.253795  0.009022  0.672411  1
  Zr  Zr56  1  0.253795  0.795164  0.646426  1
  Zr  Zr57  1  0.253795  0.401358  0.660231  1
  Zr  Zr58  1  0.753795  0.142722  0.668395  1
  Zr  Zr59  1  0.753795  0.929172  0.641950  1
  Zr  Zr60  1  0.753795  0.536561  0.655870  1
  Zr  Zr61  1  0.253795  0.828676  0.709754  1
  Zr  Zr62  1  0.253795  0.610973  0.686799  1
  Zr  Zr63  1  0.253795  0.217525  0.697987  1
  Zr  Zr64  1  0.753795  0.958446  0.706246  1
  Zr  Zr65  1  0.753795  0.744797  0.682501  1
  Zr  Zr66  1  0.753795  0.350835  0.693654  1
