# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21874044
_cell_length_b   5.21863670
_cell_length_c   47.35067878
_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   Zr16
_cell_volume   795.37004295
_cell_formula_units_Z   16
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  0.250242  0.749671  0.285540  1
  Zr  Zr2  1  0.750242  0.249671  0.304494  1
  Zr  Zr3  1  0.750242  0.749671  0.343283  1
  Zr  Zr4  1  0.250242  0.249671  0.363289  1
  Zr  Zr5  1  0.250242  0.749671  0.402403  1
  Zr  Zr6  1  0.750242  0.249671  0.422137  1
  Zr  Zr7  1  0.750242  0.749671  0.461334  1
  Zr  Zr8  1  0.250242  0.249671  0.481026  1
  Zr  Zr9  1  0.250242  0.749671  0.520240  1
  Zr  Zr10  1  0.750242  0.249671  0.539933  1
  Zr  Zr11  1  0.750242  0.749671  0.579130  1
  Zr  Zr12  1  0.250242  0.249671  0.598863  1
  Zr  Zr13  1  0.250242  0.749671  0.637977  1
  Zr  Zr14  1  0.750242  0.249671  0.657983  1
  Zr  Zr15  1  0.750242  0.749671  0.696772  1
  Zr  Zr16  1  0.250242  0.249671  0.715726  1
