# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18738320
_cell_length_b   15.97609604
_cell_length_c   49.67349695
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   95.78527850
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr48
_cell_volume   2516.58733876
_cell_formula_units_Z   48
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  0.046372  0.082396  0.306529  1
  Zr  Zr2  1  0.206217  0.402288  0.323947  1
  Zr  Zr3  1  0.881304  0.753002  0.289503  1
  Zr  Zr4  1  0.458411  0.906973  0.316856  1
  Zr  Zr5  1  0.134411  0.259495  0.281930  1
  Zr  Zr6  1  0.295154  0.581773  0.299015  1
  Zr  Zr7  1  0.528848  0.047453  0.362260  1
  Zr  Zr8  1  0.690880  0.371540  0.381051  1
  Zr  Zr9  1  0.367349  0.724780  0.343784  1
  Zr  Zr10  1  0.942566  0.875288  0.372554  1
  Zr  Zr11  1  0.619910  0.230031  0.336648  1
  Zr  Zr12  1  0.781145  0.552882  0.354482  1
  Zr  Zr13  1  0.013508  0.016697  0.418166  1
  Zr  Zr14  1  0.175128  0.339916  0.436833  1
  Zr  Zr15  1  0.852049  0.693926  0.399747  1
  Zr  Zr16  1  0.427307  0.844641  0.428213  1
  Zr  Zr17  1  0.104128  0.198320  0.391519  1
  Zr  Zr18  1  0.265796  0.521775  0.409918  1
  Zr  Zr19  1  0.498130  0.985811  0.473873  1
  Zr  Zr20  1  0.659693  0.308915  0.492461  1
  Zr  Zr21  1  0.336650  0.662940  0.455444  1
  Zr  Zr22  1  0.911900  0.813672  0.483843  1
  Zr  Zr23  1  0.588772  0.167492  0.446912  1
  Zr  Zr24  1  0.750355  0.490669  0.465425  1
  Zr  Zr25  1  0.982735  0.954860  0.529482  1
  Zr  Zr26  1  0.144319  0.278037  0.547995  1
  Zr  Zr27  1  0.821190  0.631857  0.511064  1
  Zr  Zr28  1  0.396440  0.782590  0.539463  1
  Zr  Zr29  1  0.073397  0.136614  0.502445  1
  Zr  Zr30  1  0.234961  0.459718  0.521033  1
  Zr  Zr31  1  0.467294  0.923754  0.584989  1
  Zr  Zr32  1  0.628963  0.247210  0.603388  1
  Zr  Zr33  1  0.305784  0.600888  0.566693  1
  Zr  Zr34  1  0.881042  0.751603  0.595159  1
  Zr  Zr35  1  0.557963  0.105613  0.558074  1
  Zr  Zr36  1  0.719583  0.428832  0.576741  1
  Zr  Zr37  1  0.951945  0.892647  0.640424  1
  Zr  Zr38  1  0.113180  0.215499  0.658258  1
  Zr  Zr39  1  0.790524  0.570242  0.622353  1
  Zr  Zr40  1  0.365741  0.720749  0.651122  1
  Zr  Zr41  1  0.042211  0.073989  0.613856  1
  Zr  Zr42  1  0.204243  0.398076  0.632647  1
  Zr  Zr43  1  0.437937  0.863756  0.695892  1
  Zr  Zr44  1  0.598680  0.186034  0.712976  1
  Zr  Zr45  1  0.274680  0.538557  0.678051  1
  Zr  Zr46  1  0.851787  0.692527  0.705404  1
  Zr  Zr47  1  0.526874  0.043242  0.670960  1
  Zr  Zr48  1  0.686718  0.363134  0.688378  1
