# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36566201
_cell_length_b   14.15274313
_cell_length_c   49.88522368
_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   4380.44192321
_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  0.218854  0.930532  0.293335  1
  Zr  Zr2  1  0.375280  0.243279  0.310695  1
  Zr  Zr3  1  0.534347  0.561686  0.332575  1
  Zr  Zr4  1  0.375280  0.743279  0.310695  1
  Zr  Zr5  1  0.534347  0.061686  0.332575  1
  Zr  Zr6  1  0.218854  0.430532  0.293335  1
  Zr  Zr7  1  0.875280  0.743279  0.310695  1
  Zr  Zr8  1  0.034347  0.061686  0.332575  1
  Zr  Zr9  1  0.718854  0.430532  0.293335  1
  Zr  Zr10  1  0.718854  0.930532  0.293335  1
  Zr  Zr11  1  0.875280  0.243279  0.310695  1
  Zr  Zr12  1  0.034347  0.561686  0.332575  1
  Zr  Zr13  1  0.690933  0.874928  0.353104  1
  Zr  Zr14  1  0.849343  0.191808  0.374033  1
  Zr  Zr15  1  0.006833  0.506917  0.394956  1
  Zr  Zr16  1  0.849343  0.691808  0.374033  1
  Zr  Zr17  1  0.006833  0.006917  0.394956  1
  Zr  Zr18  1  0.690933  0.374928  0.353104  1
  Zr  Zr19  1  0.349343  0.691808  0.374033  1
  Zr  Zr20  1  0.506833  0.006917  0.394956  1
  Zr  Zr21  1  0.190933  0.374928  0.353104  1
  Zr  Zr22  1  0.190933  0.874928  0.353104  1
  Zr  Zr23  1  0.349343  0.191808  0.374033  1
  Zr  Zr24  1  0.506833  0.506917  0.394956  1
  Zr  Zr25  1  0.164695  0.822610  0.416093  1
  Zr  Zr26  1  0.322434  0.138128  0.437045  1
  Zr  Zr27  1  0.480276  0.453844  0.458121  1
  Zr  Zr28  1  0.322434  0.638128  0.437045  1
  Zr  Zr29  1  0.480276  0.953844  0.458121  1
  Zr  Zr30  1  0.164695  0.322610  0.416093  1
  Zr  Zr31  1  0.822434  0.638128  0.437045  1
  Zr  Zr32  1  0.980276  0.953844  0.458121  1
  Zr  Zr33  1  0.664695  0.322610  0.416093  1
  Zr  Zr34  1  0.664695  0.822610  0.416093  1
  Zr  Zr35  1  0.822434  0.138128  0.437045  1
  Zr  Zr36  1  0.980276  0.453844  0.458121  1
  Zr  Zr37  1  0.638127  0.769514  0.479146  1
  Zr  Zr38  1  0.795977  0.085223  0.500173  1
  Zr  Zr39  1  0.953827  0.400931  0.521200  1
  Zr  Zr40  1  0.795977  0.585223  0.500173  1
  Zr  Zr41  1  0.953827  0.900931  0.521200  1
  Zr  Zr42  1  0.638127  0.269514  0.479146  1
  Zr  Zr43  1  0.295977  0.585223  0.500173  1
  Zr  Zr44  1  0.453827  0.900931  0.521200  1
  Zr  Zr45  1  0.138127  0.269514  0.479146  1
  Zr  Zr46  1  0.138127  0.769514  0.479146  1
  Zr  Zr47  1  0.295977  0.085223  0.500173  1
  Zr  Zr48  1  0.453827  0.400931  0.521200  1
  Zr  Zr49  1  0.111678  0.716601  0.542224  1
  Zr  Zr50  1  0.269520  0.032318  0.563300  1
  Zr  Zr51  1  0.427258  0.347836  0.584252  1
  Zr  Zr52  1  0.269520  0.532318  0.563300  1
  Zr  Zr53  1  0.427258  0.847836  0.584252  1
  Zr  Zr54  1  0.111678  0.216601  0.542224  1
  Zr  Zr55  1  0.769520  0.532318  0.563300  1
  Zr  Zr56  1  0.927258  0.847836  0.584252  1
  Zr  Zr57  1  0.611678  0.216601  0.542224  1
  Zr  Zr58  1  0.611678  0.716601  0.542224  1
  Zr  Zr59  1  0.769520  0.032318  0.563300  1
  Zr  Zr60  1  0.927258  0.347836  0.584252  1
  Zr  Zr61  1  0.585121  0.663529  0.605390  1
  Zr  Zr62  1  0.742611  0.978638  0.626312  1
  Zr  Zr63  1  0.901021  0.295517  0.647242  1
  Zr  Zr64  1  0.742611  0.478638  0.626312  1
  Zr  Zr65  1  0.901021  0.795517  0.647242  1
  Zr  Zr66  1  0.585121  0.163529  0.605390  1
  Zr  Zr67  1  0.242611  0.478638  0.626312  1
  Zr  Zr68  1  0.401021  0.795517  0.647242  1
  Zr  Zr69  1  0.085121  0.163529  0.605390  1
  Zr  Zr70  1  0.085121  0.663529  0.605390  1
  Zr  Zr71  1  0.242611  0.978638  0.626312  1
  Zr  Zr72  1  0.401021  0.295517  0.647242  1
  Zr  Zr73  1  0.057607  0.608760  0.667770  1
  Zr  Zr74  1  0.216673  0.927167  0.689650  1
  Zr  Zr75  1  0.373100  0.239914  0.707011  1
  Zr  Zr76  1  0.216673  0.427167  0.689650  1
  Zr  Zr77  1  0.373100  0.739914  0.707011  1
  Zr  Zr78  1  0.057607  0.108760  0.667770  1
  Zr  Zr79  1  0.716673  0.427167  0.689650  1
  Zr  Zr80  1  0.873100  0.739914  0.707011  1
  Zr  Zr81  1  0.557607  0.108760  0.667770  1
  Zr  Zr82  1  0.557607  0.608760  0.667770  1
  Zr  Zr83  1  0.716673  0.927167  0.689650  1
  Zr  Zr84  1  0.873100  0.239914  0.707011  1
