# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17482980
_cell_length_b   3.17482980
_cell_length_c   64.66755268
_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   Zr12
_cell_volume   651.819459141
_cell_formula_units_Z   12
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  0.561027  0.561027  0.224883  1
  Zr  Zr2  1  1.061027  1.061027  0.188993  1
  Zr  Zr3  1  0.561027  0.561027  0.296278  1
  Zr  Zr4  1  1.061027  1.061027  0.260541  1
  Zr  Zr5  1  0.561027  0.561027  0.367742  1
  Zr  Zr6  1  1.061027  0.061027  0.332010  1
  Zr  Zr7  1  0.561027  0.561027  0.439206  1
  Zr  Zr8  1  1.061027  1.061027  0.403474  1
  Zr  Zr9  1  0.561027  0.561027  0.510674  1
  Zr  Zr10  1  1.061027  1.061027  0.474937  1
  Zr  Zr11  1  0.561027  0.561027  0.582223  1
  Zr  Zr12  1  1.061027  1.061027  0.546332  1
