# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44875516
_cell_length_b   10.21399696
_cell_length_c   49.20569357
_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   Zr40
_cell_volume   2235.88564026
_cell_formula_units_Z   40
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  0.010764  0.480822  0.317830  1
  Zr  Zr2  1  0.010764  0.872925  0.360352  1
  Zr  Zr3  1  0.510764  0.674438  0.338505  1
  Zr  Zr4  1  0.510764  0.284026  0.299406  1
  Zr  Zr5  1  0.510764  0.372925  0.360352  1
  Zr  Zr6  1  0.510764  0.980822  0.317830  1
  Zr  Zr7  1  0.010764  0.784026  0.299406  1
  Zr  Zr8  1  0.010764  0.174438  0.338505  1
  Zr  Zr9  1  0.010764  0.273858  0.401876  1
  Zr  Zr10  1  0.010764  0.673178  0.443401  1
  Zr  Zr11  1  0.510764  0.473634  0.422575  1
  Zr  Zr12  1  0.510764  0.074717  0.380549  1
  Zr  Zr13  1  0.510764  0.173178  0.443401  1
  Zr  Zr14  1  0.510764  0.773858  0.401876  1
  Zr  Zr15  1  0.010764  0.574717  0.380549  1
  Zr  Zr16  1  0.010764  0.973634  0.422575  1
  Zr  Zr17  1  0.010764  0.072685  0.485184  1
  Zr  Zr18  1  0.010764  0.471981  0.526907  1
  Zr  Zr19  1  0.510764  0.272211  0.506103  1
  Zr  Zr20  1  0.510764  0.872915  0.464379  1
  Zr  Zr21  1  0.510764  0.971981  0.526907  1
  Zr  Zr22  1  0.510764  0.572685  0.485184  1
  Zr  Zr23  1  0.010764  0.372915  0.464379  1
  Zr  Zr24  1  0.010764  0.772211  0.506103  1
  Zr  Zr25  1  0.010764  0.871262  0.568711  1
  Zr  Zr26  1  0.010764  0.270179  0.610738  1
  Zr  Zr27  1  0.510764  0.071038  0.589411  1
  Zr  Zr28  1  0.510764  0.671718  0.547886  1
  Zr  Zr29  1  0.510764  0.770179  0.610738  1
  Zr  Zr30  1  0.510764  0.371262  0.568711  1
  Zr  Zr31  1  0.010764  0.171718  0.547886  1
  Zr  Zr32  1  0.010764  0.571038  0.589411  1
  Zr  Zr33  1  0.010764  0.670458  0.652782  1
  Zr  Zr34  1  0.010764  0.060870  0.691880  1
  Zr  Zr35  1  0.510764  0.864074  0.673457  1
  Zr  Zr36  1  0.510764  0.471971  0.630935  1
  Zr  Zr37  1  0.510764  0.560870  0.691880  1
  Zr  Zr38  1  0.510764  0.170458  0.652782  1
  Zr  Zr39  1  0.010764  0.971971  0.630935  1
  Zr  Zr40  1  0.010764  0.364074  0.673457  1
