# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06940381
_cell_length_b   5.06940381
_cell_length_c   47.66783034
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr20
_cell_volume   1060.88861938
_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  0.168319  0.084435  0.316023  1
  Zr  Zr2  1  0.501652  0.751101  0.295877  1
  Zr  Zr3  1  0.501652  0.751101  0.359097  1
  Zr  Zr4  1  0.834985  0.417768  0.334514  1
  Zr  Zr5  1  0.834985  0.417768  0.401595  1
  Zr  Zr6  1  0.168319  0.084435  0.381483  1
  Zr  Zr7  1  0.168319  0.084435  0.446231  1
  Zr  Zr8  1  0.501652  0.751101  0.424182  1
  Zr  Zr9  1  0.501652  0.751101  0.489429  1
  Zr  Zr10  1  0.834985  0.417768  0.467524  1
  Zr  Zr11  1  0.834985  0.417768  0.533258  1
  Zr  Zr12  1  0.168319  0.084435  0.511353  1
  Zr  Zr13  1  0.168319  0.084435  0.576600  1
  Zr  Zr14  1  0.501652  0.751101  0.554551  1
  Zr  Zr15  1  0.501652  0.751101  0.619298  1
  Zr  Zr16  1  0.834985  0.417768  0.599187  1
  Zr  Zr17  1  0.834985  0.417768  0.666268  1
  Zr  Zr18  1  0.168319  0.084435  0.641684  1
  Zr  Zr19  1  0.168319  0.084435  0.704904  1
  Zr  Zr20  1  0.501652  0.751101  0.684759  1
