# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04810986
_cell_length_b   5.04810986
_cell_length_c   48.03645694
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr20
_cell_volume   1060.13017116
_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  0.083780  0.084226  0.299699  1
  Zr  Zr2  1  0.750446  0.750893  0.299699  1
  Zr  Zr3  1  0.750446  0.750893  0.362989  1
  Zr  Zr4  1  0.417113  0.417560  0.328499  1
  Zr  Zr5  1  0.417113  0.417560  0.395384  1
  Zr  Zr6  1  0.083780  0.084226  0.362989  1
  Zr  Zr7  1  0.083780  0.084226  0.428502  1
  Zr  Zr8  1  0.750446  0.750893  0.428502  1
  Zr  Zr9  1  0.750446  0.750893  0.494259  1
  Zr  Zr10  1  0.417113  0.417560  0.461328  1
  Zr  Zr11  1  0.417113  0.417560  0.527191  1
  Zr  Zr12  1  0.083780  0.084226  0.494259  1
  Zr  Zr13  1  0.083780  0.084226  0.560017  1
  Zr  Zr14  1  0.750446  0.750893  0.560017  1
  Zr  Zr15  1  0.750446  0.750893  0.625530  1
  Zr  Zr16  1  0.417113  0.417560  0.593135  1
  Zr  Zr17  1  0.417113  0.417560  0.660020  1
  Zr  Zr18  1  0.083780  0.084226  0.625530  1
  Zr  Zr19  1  0.083780  0.084226  0.688819  1
  Zr  Zr20  1  0.750446  0.750893  0.688819  1
