# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18474574
_cell_length_b   8.04637849
_cell_length_c   53.78888282
_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   1378.37614192
_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  0.563573  0.337861  0.272627  1
  Zr  Zr2  1  0.563573  0.964895  0.248967  1
  Zr  Zr3  1  1.063573  0.622568  0.243194  1
  Zr  Zr4  1  1.063573  0.258339  0.224683  1
  Zr  Zr5  1  0.563573  0.130287  0.349730  1
  Zr  Zr6  1  0.563573  0.706095  0.293310  1
  Zr  Zr7  1  1.063573  0.419285  0.322159  1
  Zr  Zr8  1  1.063573  0.047668  0.299151  1
  Zr  Zr9  1  0.563573  0.870304  0.394219  1
  Zr  Zr10  1  0.563573  0.500787  0.372274  1
  Zr  Zr11  1  1.063573  0.212531  0.400244  1
  Zr  Zr12  1  1.063573  0.788257  0.343755  1
  Zr  Zr13  1  0.563573  0.664845  0.472827  1
  Zr  Zr14  1  0.563573  0.295014  0.450691  1
  Zr  Zr15  1  1.063573  0.952546  0.444670  1
  Zr  Zr16  1  1.063573  0.582715  0.422534  1
  Zr  Zr17  1  0.563573  0.459303  0.551606  1
  Zr  Zr18  1  0.563573  0.035029  0.495118  1
  Zr  Zr19  1  1.063573  0.746773  0.523087  1
  Zr  Zr20  1  1.063573  0.377256  0.501142  1
  Zr  Zr21  1  0.563573  0.199892  0.596210  1
  Zr  Zr22  1  0.563573  0.828276  0.573202  1
  Zr  Zr23  1  1.063573  0.541466  0.602052  1
  Zr  Zr24  1  1.063573  0.117274  0.545632  1
  Zr  Zr25  1  0.563573  0.989221  0.670678  1
  Zr  Zr26  1  0.563573  0.624993  0.652167  1
  Zr  Zr27  1  1.063573  0.282665  0.646395  1
  Zr  Zr28  1  1.063573  0.909699  0.622734  1
