# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04158844
_cell_length_b   5.04158844
_cell_length_c   47.08760107
_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   1036.50637587
_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  0.083150  0.082967  0.318640  1
  Zr  Zr2  1  0.749817  0.749634  0.297723  1
  Zr  Zr3  1  0.749817  0.749634  0.361496  1
  Zr  Zr4  1  0.416483  0.416300  0.336331  1
  Zr  Zr5  1  0.416483  0.416300  0.402921  1
  Zr  Zr6  1  0.083150  0.082967  0.382262  1
  Zr  Zr7  1  0.083150  0.082967  0.447105  1
  Zr  Zr8  1  0.749817  0.749634  0.427104  1
  Zr  Zr9  1  0.749817  0.749634  0.492422  1
  Zr  Zr10  1  0.416483  0.416300  0.469218  1
  Zr  Zr11  1  0.416483  0.416300  0.535385  1
  Zr  Zr12  1  0.083150  0.082967  0.512181  1
  Zr  Zr13  1  0.083150  0.082967  0.577499  1
  Zr  Zr14  1  0.749817  0.749634  0.557499  1
  Zr  Zr15  1  0.749817  0.749634  0.622341  1
  Zr  Zr16  1  0.416483  0.416300  0.601682  1
  Zr  Zr17  1  0.416483  0.416300  0.668273  1
  Zr  Zr18  1  0.083150  0.082967  0.643107  1
  Zr  Zr19  1  0.083150  0.082967  0.706880  1
  Zr  Zr20  1  0.749817  0.749634  0.685963  1
