# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11734650
_cell_length_b   3.11734650
_cell_length_c   61.09247948
_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   593.687503884
_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  0.573553  0.573553  0.206931  1
  Zr  Zr2  1  0.073553  0.073553  0.169370  1
  Zr  Zr3  1  0.573553  0.573553  0.284061  1
  Zr  Zr4  1  0.073553  0.073553  0.245520  1
  Zr  Zr5  1  0.573553  0.573553  0.361184  1
  Zr  Zr6  1  0.073553  0.073553  0.322624  1
  Zr  Zr7  1  0.573553  0.573553  0.438305  1
  Zr  Zr8  1  0.073553  0.073553  0.399745  1
  Zr  Zr9  1  0.573553  0.573553  0.515410  1
  Zr  Zr10  1  0.073553  0.073553  0.476868  1
  Zr  Zr11  1  0.573553  0.573553  0.591559  1
  Zr  Zr12  1  0.073553  0.073553  0.553998  1
