# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47158194
_cell_length_b   6.45851562
_cell_length_c   48.45790470
_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   1399.4537132
_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  0.508156  0.122555  0.313802  1
  Zr  Zr2  1  0.008156  0.872555  0.281431  1
  Zr  Zr3  1  0.008156  0.372555  0.281431  1
  Zr  Zr4  1  0.508156  0.622555  0.313802  1
  Zr  Zr5  1  0.508156  0.622555  0.380610  1
  Zr  Zr6  1  0.008156  0.372555  0.346765  1
  Zr  Zr7  1  0.008156  0.872555  0.346765  1
  Zr  Zr8  1  0.508156  0.122555  0.380610  1
  Zr  Zr9  1  0.508156  0.122555  0.447267  1
  Zr  Zr10  1  0.008156  0.872555  0.413841  1
  Zr  Zr11  1  0.008156  0.372555  0.413841  1
  Zr  Zr12  1  0.508156  0.622555  0.447267  1
  Zr  Zr13  1  0.508156  0.622555  0.514052  1
  Zr  Zr14  1  0.008156  0.372555  0.480666  1
  Zr  Zr15  1  0.008156  0.872555  0.480666  1
  Zr  Zr16  1  0.508156  0.122555  0.514052  1
  Zr  Zr17  1  0.508156  0.122555  0.580877  1
  Zr  Zr18  1  0.008156  0.872555  0.547451  1
  Zr  Zr19  1  0.008156  0.372555  0.547451  1
  Zr  Zr20  1  0.508156  0.622555  0.580877  1
  Zr  Zr21  1  0.508156  0.622555  0.647953  1
  Zr  Zr22  1  0.008156  0.372555  0.614108  1
  Zr  Zr23  1  0.008156  0.872555  0.614108  1
  Zr  Zr24  1  0.508156  0.122555  0.647953  1
  Zr  Zr25  1  0.508156  0.122555  0.713287  1
  Zr  Zr26  1  0.008156  0.872555  0.680916  1
  Zr  Zr27  1  0.008156  0.372555  0.680916  1
  Zr  Zr28  1  0.508156  0.622555  0.713287  1
