# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20531230
_cell_length_b   13.91678720
_cell_length_c   48.20687470
_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   Zr66
_cell_volume   3492.16499016
_cell_formula_units_Z   66
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  0.250950  0.658872  0.312457  1
  Zr  Zr2  1  0.250950  0.444835  0.287595  1
  Zr  Zr3  1  0.250950  0.051549  0.300576  1
  Zr  Zr4  1  0.750950  0.799076  0.308037  1
  Zr  Zr5  1  0.750950  0.578820  0.283475  1
  Zr  Zr6  1  0.750950  0.191926  0.295951  1
  Zr  Zr7  1  0.250950  0.476017  0.352754  1
  Zr  Zr8  1  0.250950  0.260882  0.326717  1
  Zr  Zr9  1  0.250950  0.868424  0.340086  1
  Zr  Zr10  1  0.750950  0.612264  0.347795  1
  Zr  Zr11  1  0.750950  0.400959  0.322447  1
  Zr  Zr12  1  0.750950  0.008459  0.335018  1
  Zr  Zr13  1  0.250950  0.292741  0.393339  1
  Zr  Zr14  1  0.250950  0.080550  0.366329  1
  Zr  Zr15  1  0.250950  0.686965  0.379760  1
  Zr  Zr16  1  0.750950  0.426931  0.388812  1
  Zr  Zr17  1  0.750950  0.215645  0.361855  1
  Zr  Zr18  1  0.750950  0.821862  0.374806  1
  Zr  Zr19  1  0.250950  0.108510  0.433259  1
  Zr  Zr20  1  0.250950  0.897541  0.406746  1
  Zr  Zr21  1  0.250950  0.503399  0.419878  1
  Zr  Zr22  1  0.750950  0.242161  0.428702  1
  Zr  Zr23  1  0.750950  0.031450  0.402145  1
  Zr  Zr24  1  0.750950  0.637311  0.415062  1
  Zr  Zr25  1  0.250950  0.924288  0.473333  1
  Zr  Zr26  1  0.250950  0.713569  0.446626  1
  Zr  Zr27  1  0.250950  0.319263  0.459974  1
  Zr  Zr28  1  0.750950  0.057800  0.468719  1
  Zr  Zr29  1  0.750950  0.847181  0.441942  1
  Zr  Zr30  1  0.750950  0.452884  0.455326  1
  Zr  Zr31  1  0.250950  0.740149  0.513412  1
  Zr  Zr32  1  0.250950  0.529723  0.486694  1
  Zr  Zr33  1  0.250950  0.134925  0.500008  1
  Zr  Zr34  1  0.750950  0.873649  0.508717  1
  Zr  Zr35  1  0.750950  0.663222  0.481999  1
  Zr  Zr36  1  0.750950  0.268447  0.495402  1
  Zr  Zr37  1  0.250950  0.556191  0.553469  1
  Zr  Zr38  1  0.250950  0.345572  0.526691  1
  Zr  Zr39  1  0.250950  0.950487  0.540085  1
  Zr  Zr40  1  0.750950  0.689803  0.548785  1
  Zr  Zr41  1  0.750950  0.479083  0.522077  1
  Zr  Zr42  1  0.750950  0.084109  0.535436  1
  Zr  Zr43  1  0.250950  0.371922  0.593266  1
  Zr  Zr44  1  0.250950  0.161211  0.566708  1
  Zr  Zr45  1  0.250950  0.766061  0.580348  1
  Zr  Zr46  1  0.750950  0.505831  0.588664  1
  Zr  Zr47  1  0.750950  0.294862  0.562152  1
  Zr  Zr48  1  0.750950  0.899973  0.575533  1
  Zr  Zr49  1  0.250950  0.187726  0.633555  1
  Zr  Zr50  1  0.250950  0.976440  0.606599  1
  Zr  Zr51  1  0.250950  0.581510  0.620605  1
  Zr  Zr52  1  0.750950  0.322822  0.629082  1
  Zr  Zr53  1  0.750950  0.110630  0.602071  1
  Zr  Zr54  1  0.750950  0.716407  0.615651  1
  Zr  Zr55  1  0.250950  1.002412  0.672964  1
  Zr  Zr56  1  0.250950  0.791108  0.647615  1
  Zr  Zr57  1  0.250950  0.394912  0.660392  1
  Zr  Zr58  1  0.750950  0.142490  0.668694  1
  Zr  Zr59  1  0.750950  0.927354  0.642657  1
  Zr  Zr60  1  0.750950  0.534948  0.655325  1
  Zr  Zr61  1  0.250950  0.824551  0.711936  1
  Zr  Zr62  1  0.250950  0.604296  0.687374  1
  Zr  Zr63  1  0.250950  0.211445  0.699460  1
  Zr  Zr64  1  0.750950  0.958537  0.707816  1
  Zr  Zr65  1  0.750950  0.744500  0.682953  1
  Zr  Zr66  1  0.750950  0.351823  0.694835  1
