# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.80211556
_cell_length_b   5.18900163
_cell_length_c   49.78964208
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   77.89138975
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr54
_cell_volume   2728.72783599
_cell_formula_units_Z   54
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  0.806329  0.385050  0.311546  1
  Zr  Zr2  1  0.178545  0.676605  0.282404  1
  Zr  Zr3  1  0.490838  0.527565  0.296224  1
  Zr  Zr4  1  0.649226  0.955976  0.304356  1
  Zr  Zr5  1  0.957668  0.818103  0.322052  1
  Zr  Zr6  1  0.341519  0.094060  0.287206  1
  Zr  Zr7  1  0.744004  0.983920  0.362924  1
  Zr  Zr8  1  0.119034  0.239148  0.326394  1
  Zr  Zr9  1  0.430676  0.114769  0.345465  1
  Zr  Zr10  1  0.590598  0.548119  0.354012  1
  Zr  Zr11  1  0.903888  0.409660  0.370282  1
  Zr  Zr12  1  0.275760  0.681779  0.338417  1
  Zr  Zr13  1  0.687319  0.570986  0.412570  1
  Zr  Zr14  1  0.059709  0.846316  0.379357  1
  Zr  Zr15  1  0.374167  0.707866  0.396258  1
  Zr  Zr16  1  0.528623  0.140552  0.404167  1
  Zr  Zr17  1  0.843647  0.003981  0.420904  1
  Zr  Zr18  1  0.214936  0.274806  0.387068  1
  Zr  Zr19  1  0.627521  0.162322  0.462537  1
  Zr  Zr20  1  1.000059  0.435250  0.429170  1
  Zr  Zr21  1  0.313382  0.298409  0.445834  1
  Zr  Zr22  1  0.470995  0.730815  0.454520  1
  Zr  Zr23  1  0.784365  0.594571  0.471060  1
  Zr  Zr24  1  0.157340  0.867403  0.437660  1
  Zr  Zr25  1  0.568536  0.753804  0.512874  1
  Zr  Zr26  1  0.941245  0.026476  0.479395  1
  Zr  Zr27  1  0.254752  0.890411  0.496172  1
  Zr  Zr28  1  0.411644  0.321380  0.504330  1
  Zr  Zr29  1  0.725151  0.185314  0.521106  1
  Zr  Zr30  1  0.097861  0.457986  0.487628  1
  Zr  Zr31  1  0.509057  0.344387  0.562841  1
  Zr  Zr32  1  0.882032  0.617219  0.529442  1
  Zr  Zr33  1  0.195401  0.480975  0.545982  1
  Zr  Zr34  1  0.353015  0.913382  0.554668  1
  Zr  Zr35  1  0.666337  0.776541  0.571332  1
  Zr  Zr36  1  0.038876  0.049469  0.537965  1
  Zr  Zr37  1  0.451461  0.936984  0.613434  1
  Zr  Zr38  1  0.822750  0.207810  0.579598  1
  Zr  Zr39  1  0.137774  0.071238  0.596335  1
  Zr  Zr40  1  0.292230  0.503924  0.604244  1
  Zr  Zr41  1  0.606688  0.365474  0.621145  1
  Zr  Zr42  1  0.979078  0.640805  0.587932  1
  Zr  Zr43  1  0.390637  0.530011  0.662085  1
  Zr  Zr44  1  0.762509  0.802130  0.630220  1
  Zr  Zr45  1  0.075799  0.663672  0.646490  1
  Zr  Zr46  1  0.235721  0.097022  0.655037  1
  Zr  Zr47  1  0.547363  0.972642  0.674108  1
  Zr  Zr48  1  0.922393  0.227871  0.637577  1
  Zr  Zr49  1  0.324878  0.117731  0.713296  1
  Zr  Zr50  1  0.708729  0.393687  0.678450  1
  Zr  Zr51  1  0.017171  0.255814  0.696146  1
  Zr  Zr52  1  0.175559  0.684225  0.704278  1
  Zr  Zr53  1  0.487852  0.535186  0.718098  1
  Zr  Zr54  1  0.860068  0.826741  0.688956  1
