# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.50162888
_cell_length_b   10.15131194
_cell_length_c   49.33187735
_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   2254.34045558
_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  0.506168  0.681814  0.338892  1
  Zr  Zr2  1  0.506168  0.284067  0.299355  1
  Zr  Zr3  1  1.006168  0.483456  0.317911  1
  Zr  Zr4  1  0.006168  0.882842  0.360285  1
  Zr  Zr5  1  1.006168  0.784067  0.299355  1
  Zr  Zr6  1  1.006168  0.181814  0.338892  1
  Zr  Zr7  1  0.506168  0.382842  0.360285  1
  Zr  Zr8  1  0.506168  0.983456  0.317911  1
  Zr  Zr9  1  0.506168  0.480483  0.422662  1
  Zr  Zr10  1  0.506168  0.082640  0.380850  1
  Zr  Zr11  1  0.006168  0.281384  0.401906  1
  Zr  Zr12  1  0.006168  0.679440  0.443550  1
  Zr  Zr13  1  0.006168  0.582640  0.380850  1
  Zr  Zr14  1  0.006168  0.980483  0.422662  1
  Zr  Zr15  1  0.506168  0.179440  0.443550  1
  Zr  Zr16  1  0.506168  0.781384  0.401906  1
  Zr  Zr17  1  0.506168  0.276370  0.506202  1
  Zr  Zr18  1  0.506168  0.878461  0.464463  1
  Zr  Zr19  1  0.006168  0.077452  0.485298  1
  Zr  Zr20  1  0.006168  0.475362  0.527037  1
  Zr  Zr21  1  0.006168  0.378461  0.464463  1
  Zr  Zr22  1  0.006168  0.776370  0.506202  1
  Zr  Zr23  1  0.506168  0.975362  0.527037  1
  Zr  Zr24  1  0.506168  0.577452  0.485298  1
  Zr  Zr25  1  0.506168  0.072438  0.589594  1
  Zr  Zr26  1  0.506168  0.674383  0.547950  1
  Zr  Zr27  1  0.006168  0.873340  0.568838  1
  Zr  Zr28  1  0.006168  0.271182  0.610650  1
  Zr  Zr29  1  0.006168  0.174383  0.547950  1
  Zr  Zr30  1  0.006168  0.572438  0.589594  1
  Zr  Zr31  1  0.506168  0.771182  0.610650  1
  Zr  Zr32  1  0.506168  0.373340  0.568838  1
  Zr  Zr33  1  0.506168  0.870366  0.673589  1
  Zr  Zr34  1  0.506168  0.470981  0.631215  1
  Zr  Zr35  1  0.006168  0.672008  0.652608  1
  Zr  Zr36  1  0.006168  0.069756  0.692145  1
  Zr  Zr37  1  0.006168  0.970981  0.631215  1
  Zr  Zr38  1  0.006168  0.370366  0.673589  1
  Zr  Zr39  1  0.506168  0.569756  0.692145  1
  Zr  Zr40  1  0.506168  0.172008  0.652608  1
