# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42813852
_cell_length_b   5.17942831
_cell_length_c   46.79055462
_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   Zr16
_cell_volume   830.803622472
_cell_formula_units_Z   16
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  0.523973  0.740457  0.293910  1
  Zr  Zr2  1  0.023973  0.240457  0.293910  1
  Zr  Zr3  1  0.523973  0.240457  0.349993  1
  Zr  Zr4  1  0.023973  0.740457  0.349993  1
  Zr  Zr5  1  0.523973  0.740457  0.405400  1
  Zr  Zr6  1  0.023973  0.240457  0.405400  1
  Zr  Zr7  1  0.523973  0.240457  0.460879  1
  Zr  Zr8  1  0.023973  0.740457  0.460879  1
  Zr  Zr9  1  0.523973  0.740457  0.516351  1
  Zr  Zr10  1  0.023973  0.240457  0.516351  1
  Zr  Zr11  1  0.523973  0.240457  0.571830  1
  Zr  Zr12  1  0.023973  0.740457  0.571830  1
  Zr  Zr13  1  0.523973  0.740457  0.627237  1
  Zr  Zr14  1  0.023973  0.240457  0.627237  1
  Zr  Zr15  1  0.523973  0.240457  0.683320  1
  Zr  Zr16  1  0.023973  0.740457  0.683320  1
