# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47999678
_cell_length_b   4.47999678
_cell_length_c   50.99890227
_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   Zr20
_cell_volume   1023.56689895
_cell_formula_units_Z   20
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  0.507202  0.007202  0.285459  1
  Zr  Zr2  1  1.007202  0.507202  0.285459  1
  Zr  Zr3  1  0.507202  0.507202  0.331123  1
  Zr  Zr4  1  1.007202  0.007202  0.331123  1
  Zr  Zr5  1  0.507202  0.007202  0.376479  1
  Zr  Zr6  1  1.007202  0.507202  0.376479  1
  Zr  Zr7  1  0.507202  0.507202  0.421934  1
  Zr  Zr8  1  1.007202  0.007202  0.421934  1
  Zr  Zr9  1  0.507202  0.007202  0.467382  1
  Zr  Zr10  1  1.007202  0.507202  0.467382  1
  Zr  Zr11  1  0.507202  0.507202  0.512831  1
  Zr  Zr12  1  1.007202  0.007202  0.512831  1
  Zr  Zr13  1  0.507202  0.007202  0.558279  1
  Zr  Zr14  1  1.007202  0.507202  0.558279  1
  Zr  Zr15  1  0.507202  0.507202  0.603733  1
  Zr  Zr16  1  1.007202  0.007202  0.603733  1
  Zr  Zr17  1  0.507202  0.007202  0.649089  1
  Zr  Zr18  1  1.007202  0.507202  0.649089  1
  Zr  Zr19  1  0.507202  0.507202  0.694754  1
  Zr  Zr20  1  1.007202  0.007202  0.694754  1
