# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52683315
_cell_length_b   6.42103571
_cell_length_c   48.53179696
_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   Zr28
_cell_volume   1410.67167301
_cell_formula_units_Z   28
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  0.503350  0.876850  0.281877  1
  Zr  Zr2  1  1.003350  0.126850  0.314145  1
  Zr  Zr3  1  1.003350  0.626850  0.314145  1
  Zr  Zr4  1  0.503350  0.376850  0.281877  1
  Zr  Zr5  1  0.503350  0.376850  0.347863  1
  Zr  Zr6  1  1.003350  0.626850  0.381286  1
  Zr  Zr7  1  1.003350  0.126850  0.381286  1
  Zr  Zr8  1  0.503350  0.876850  0.347863  1
  Zr  Zr9  1  0.503350  0.876850  0.414569  1
  Zr  Zr10  1  0.003350  0.126850  0.447958  1
  Zr  Zr11  1  0.003350  0.626850  0.447958  1
  Zr  Zr12  1  0.503350  0.376850  0.414569  1
  Zr  Zr13  1  0.503350  0.376850  0.481304  1
  Zr  Zr14  1  0.003350  0.626850  0.514661  1
  Zr  Zr15  1  0.003350  0.126850  0.514661  1
  Zr  Zr16  1  0.503350  0.876850  0.481304  1
  Zr  Zr17  1  0.503350  0.876850  0.548007  1
  Zr  Zr18  1  0.003350  0.126850  0.581396  1
  Zr  Zr19  1  0.003350  0.626850  0.581396  1
  Zr  Zr20  1  0.503350  0.376850  0.548007  1
  Zr  Zr21  1  0.503350  0.376850  0.614679  1
  Zr  Zr22  1  1.003350  0.626850  0.648101  1
  Zr  Zr23  1  1.003350  0.126850  0.648101  1
  Zr  Zr24  1  0.503350  0.876850  0.614679  1
  Zr  Zr25  1  0.503350  0.876850  0.681819  1
  Zr  Zr26  1  1.003350  0.126850  0.714088  1
  Zr  Zr27  1  1.003350  0.626850  0.714088  1
  Zr  Zr28  1  0.503350  0.376850  0.681819  1
