# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51511651
_cell_length_b   16.38082651
_cell_length_c   49.57771938
_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   3666.83456739
_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  0.504656  0.683576  0.323209  1
  Zr  Zr2  1  0.504656  0.453036  0.274635  1
  Zr  Zr3  1  0.504656  0.069930  0.297590  1
  Zr  Zr4  1  1.004656  0.569930  0.297590  1
  Zr  Zr5  1  1.004656  0.183576  0.323209  1
  Zr  Zr6  1  1.004656  0.953036  0.274635  1
  Zr  Zr7  1  1.004656  0.761564  0.285906  1
  Zr  Zr8  1  1.004656  0.376610  0.310967  1
  Zr  Zr9  1  1.004656  0.992293  0.336977  1
  Zr  Zr10  1  0.504656  0.492293  0.336977  1
  Zr  Zr11  1  0.504656  0.261564  0.285906  1
  Zr  Zr12  1  0.504656  0.876610  0.310967  1
  Zr  Zr13  1  0.504656  0.529674  0.400889  1
  Zr  Zr14  1  0.504656  0.299655  0.349406  1
  Zr  Zr15  1  0.504656  0.914751  0.375426  1
  Zr  Zr16  1  1.004656  0.414751  0.375426  1
  Zr  Zr17  1  1.004656  0.029674  0.400889  1
  Zr  Zr18  1  1.004656  0.799655  0.349406  1
  Zr  Zr19  1  1.004656  0.607542  0.362206  1
  Zr  Zr20  1  1.004656  0.222060  0.387887  1
  Zr  Zr21  1  1.004656  0.836834  0.413647  1
  Zr  Zr22  1  0.504656  0.336834  0.413647  1
  Zr  Zr23  1  0.504656  0.107542  0.362206  1
  Zr  Zr24  1  0.504656  0.722060  0.387887  1
  Zr  Zr25  1  0.504656  0.373788  0.477896  1
  Zr  Zr26  1  0.504656  0.144311  0.426460  1
  Zr  Zr27  1  0.504656  0.759047  0.452138  1
  Zr  Zr28  1  1.004656  0.259047  0.452138  1
  Zr  Zr29  1  1.004656  0.873788  0.477896  1
  Zr  Zr30  1  1.004656  0.644311  0.426460  1
  Zr  Zr31  1  1.004656  0.451701  0.439455  1
  Zr  Zr32  1  1.004656  0.066469  0.465048  1
  Zr  Zr33  1  1.004656  0.681174  0.490662  1
  Zr  Zr34  1  0.504656  0.181174  0.490662  1
  Zr  Zr35  1  0.504656  0.951701  0.439455  1
  Zr  Zr36  1  0.504656  0.566469  0.465048  1
  Zr  Zr37  1  0.504656  0.218033  0.554806  1
  Zr  Zr38  1  0.504656  0.988560  0.503599  1
  Zr  Zr39  1  0.504656  0.603264  0.529213  1
  Zr  Zr40  1  1.004656  0.103264  0.529213  1
  Zr  Zr41  1  1.004656  0.718033  0.554806  1
  Zr  Zr42  1  1.004656  0.488560  0.503599  1
  Zr  Zr43  1  1.004656  0.295946  0.516365  1
  Zr  Zr44  1  1.004656  0.910687  0.542124  1
  Zr  Zr45  1  1.004656  0.525423  0.567801  1
  Zr  Zr46  1  0.504656  0.025423  0.567801  1
  Zr  Zr47  1  0.504656  0.795946  0.516365  1
  Zr  Zr48  1  0.504656  0.410687  0.542124  1
  Zr  Zr49  1  0.504656  0.062192  0.632055  1
  Zr  Zr50  1  0.504656  0.832900  0.580615  1
  Zr  Zr51  1  0.504656  0.447673  0.606374  1
  Zr  Zr52  1  1.004656  0.947673  0.606374  1
  Zr  Zr53  1  1.004656  0.562192  0.632055  1
  Zr  Zr54  1  1.004656  0.332900  0.580615  1
  Zr  Zr55  1  1.004656  0.140060  0.593372  1
  Zr  Zr56  1  1.004656  0.754982  0.618835  1
  Zr  Zr57  1  1.004656  0.370079  0.644855  1
  Zr  Zr58  1  0.504656  0.870079  0.644855  1
  Zr  Zr59  1  0.504656  0.640060  0.593372  1
  Zr  Zr60  1  0.504656  0.254982  0.618835  1
  Zr  Zr61  1  0.504656  0.908170  0.708355  1
  Zr  Zr62  1  0.504656  0.677440  0.657285  1
  Zr  Zr63  1  0.504656  0.293123  0.683294  1
  Zr  Zr64  1  1.004656  0.793123  0.683294  1
  Zr  Zr65  1  1.004656  0.408170  0.708355  1
  Zr  Zr66  1  1.004656  0.177440  0.657285  1
  Zr  Zr67  1  1.004656  0.986157  0.671053  1
  Zr  Zr68  1  1.004656  0.599804  0.696671  1
  Zr  Zr69  1  1.004656  0.216698  0.719626  1
  Zr  Zr70  1  0.504656  0.716698  0.719626  1
  Zr  Zr71  1  0.504656  0.486157  0.671053  1
  Zr  Zr72  1  0.504656  0.099804  0.696671  1
