# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19829074
_cell_length_b   7.64888904
_cell_length_c   49.60132540
_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   Zr24
_cell_volume   1213.41562333
_cell_formula_units_Z   24
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  1.003441  0.168150  0.300302  1
  Zr  Zr2  1  0.503441  0.896469  0.338222  1
  Zr  Zr3  1  0.503441  0.846627  0.276097  1
  Zr  Zr4  1  1.003441  0.570931  0.312573  1
  Zr  Zr5  1  1.003441  0.629274  0.376995  1
  Zr  Zr6  1  0.503441  0.361521  0.415705  1
  Zr  Zr7  1  0.503441  0.304787  0.352269  1
  Zr  Zr8  1  1.003441  0.037073  0.390267  1
  Zr  Zr9  1  1.003441  0.093755  0.454149  1
  Zr  Zr10  1  0.503441  0.826597  0.492647  1
  Zr  Zr11  1  0.503441  0.769947  0.428718  1
  Zr  Zr12  1  1.003441  0.502938  0.467289  1
  Zr  Zr13  1  1.003441  0.559231  0.531122  1
  Zr  Zr14  1  0.503441  0.292223  0.569693  1
  Zr  Zr15  1  0.503441  0.235573  0.505764  1
  Zr  Zr16  1  1.003441  0.968414  0.544262  1
  Zr  Zr17  1  1.003441  0.025097  0.608143  1
  Zr  Zr18  1  0.503441  0.757382  0.646142  1
  Zr  Zr19  1  0.503441  0.700648  0.582706  1
  Zr  Zr20  1  1.003441  0.432895  0.621416  1
  Zr  Zr21  1  1.003441  0.491239  0.685837  1
  Zr  Zr22  1  0.503441  0.215542  0.722313  1
  Zr  Zr23  1  0.503441  0.165701  0.660189  1
  Zr  Zr24  1  1.003441  0.894019  0.698109  1
