# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22614981
_cell_length_b   13.06155981
_cell_length_c   52.35248747
_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   Zr42
_cell_volume   2206.05784157
_cell_formula_units_Z   42
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  0.554210  0.346536  0.300715  1
  Zr  Zr2  1  0.554210  0.109543  0.241223  1
  Zr  Zr3  1  0.554210  0.734211  0.283571  1
  Zr  Zr4  1  1.054210  0.528022  0.274804  1
  Zr  Zr5  1  1.054210  0.312685  0.249643  1
  Zr  Zr6  1  1.054210  0.925089  0.263119  1
  Zr  Zr7  1  0.554210  0.171041  0.343711  1
  Zr  Zr8  1  0.554210  0.952563  0.314541  1
  Zr  Zr9  1  0.554210  0.561769  0.326797  1
  Zr  Zr10  1  1.054210  0.376484  0.353225  1
  Zr  Zr11  1  1.054210  0.140289  0.291322  1
  Zr  Zr12  1  1.054210  0.766162  0.335271  1
  Zr  Zr13  1  0.554210  0.018476  0.422413  1
  Zr  Zr14  1  0.554210  0.797095  0.385087  1
  Zr  Zr15  1  0.554210  0.408069  0.405931  1
  Zr  Zr16  1  1.054210  0.202349  0.396661  1
  Zr  Zr17  1  1.054210  0.987863  0.367667  1
  Zr  Zr18  1  1.054210  0.591547  0.379857  1
  Zr  Zr19  1  0.554210  0.877271  0.476662  1
  Zr  Zr20  1  0.554210  0.619607  0.433005  1
  Zr  Zr21  1  0.554210  0.243732  0.449431  1
  Zr  Zr22  1  1.054210  0.072630  0.476324  1
  Zr  Zr23  1  1.054210  0.814967  0.432666  1
  Zr  Zr24  1  1.054210  0.448506  0.459897  1
  Zr  Zr25  1  0.554210  0.704374  0.541661  1
  Zr  Zr26  1  0.554210  0.489888  0.512667  1
  Zr  Zr27  1  0.554210  0.100691  0.529472  1
  Zr  Zr28  1  1.054210  0.895142  0.524241  1
  Zr  Zr29  1  1.054210  0.673762  0.486915  1
  Zr  Zr30  1  1.054210  0.284168  0.503398  1
  Zr  Zr31  1  0.554210  0.551948  0.618007  1
  Zr  Zr32  1  0.554210  0.315754  0.556103  1
  Zr  Zr33  1  0.554210  0.926076  0.574058  1
  Zr  Zr34  1  1.054210  0.739675  0.594788  1
  Zr  Zr35  1  1.054210  0.521197  0.565618  1
  Zr  Zr36  1  1.054210  0.130469  0.582532  1
  Zr  Zr37  1  0.554210  0.379553  0.659686  1
  Zr  Zr38  1  0.554210  0.164215  0.634525  1
  Zr  Zr39  1  0.554210  0.767149  0.646210  1
  Zr  Zr40  1  1.054210  0.582695  0.668106  1
  Zr  Zr41  1  1.054210  0.345701  0.608614  1
  Zr  Zr42  1  1.054210  0.958027  0.625758  1
