# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11170010
_cell_length_b   11.14219700
_cell_length_c   49.83811354
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr54
_cell_volume   2766.68424388
_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  0.670616  0.899920  0.282870  1
  Zr  Zr2  1  0.821156  0.203429  0.299744  1
  Zr  Zr3  1  0.972875  0.508313  0.317036  1
  Zr  Zr4  1  0.089791  0.736719  0.278597  1
  Zr  Zr5  1  0.242801  0.045442  0.292932  1
  Zr  Zr6  1  0.396548  0.354971  0.307098  1
  Zr  Zr7  1  0.130449  0.826329  0.335132  1
  Zr  Zr8  1  0.288380  0.145654  0.351097  1
  Zr  Zr9  1  0.445846  0.462962  0.365325  1
  Zr  Zr10  1  0.553137  0.669403  0.320520  1
  Zr  Zr11  1  0.711038  0.989349  0.341929  1
  Zr  Zr12  1  0.865836  0.301834  0.359431  1
  Zr  Zr13  1  0.599391  0.771993  0.381501  1
  Zr  Zr14  1  0.756822  0.089227  0.400300  1
  Zr  Zr15  1  0.912831  0.403814  0.417656  1
  Zr  Zr16  1  0.020763  0.614074  0.376333  1
  Zr  Zr17  1  0.177835  0.930154  0.392490  1
  Zr  Zr18  1  0.336165  0.249200  0.408472  1
  Zr  Zr19  1  0.068937  0.718497  0.434308  1
  Zr  Zr20  1  0.225498  0.033951  0.450441  1
  Zr  Zr21  1  0.382030  0.349456  0.466880  1
  Zr  Zr22  1  0.491611  0.562452  0.424428  1
  Zr  Zr23  1  0.646853  0.875340  0.440946  1
  Zr  Zr24  1  0.803428  0.191007  0.458563  1
  Zr  Zr25  1  0.538270  0.664373  0.483245  1
  Zr  Zr26  1  0.694016  0.978238  0.499697  1
  Zr  Zr27  1  0.850515  0.293682  0.516595  1
  Zr  Zr28  1  0.959962  0.506613  0.475631  1
  Zr  Zr29  1  0.116461  0.822057  0.492528  1
  Zr  Zr30  1  0.272207  0.135922  0.508980  1
  Zr  Zr31  1  0.007050  0.609287  0.533662  1
  Zr  Zr32  1  0.163625  0.924955  0.551279  1
  Zr  Zr33  1  0.318866  0.237843  0.567798  1
  Zr  Zr34  1  0.428447  0.450838  0.525346  1
  Zr  Zr35  1  0.584979  0.766343  0.541784  1
  Zr  Zr36  1  0.741540  0.081798  0.557917  1
  Zr  Zr37  1  0.474313  0.551094  0.583754  1
  Zr  Zr38  1  0.632642  0.870140  0.599735  1
  Zr  Zr39  1  0.789715  0.186220  0.615893  1
  Zr  Zr40  1  0.897646  0.396481  0.574570  1
  Zr  Zr41  1  0.053655  0.711068  0.591925  1
  Zr  Zr42  1  0.211086  0.028302  0.610724  1
  Zr  Zr43  1  0.944641  0.498460  0.632794  1
  Zr  Zr44  1  0.099439  0.810946  0.650296  1
  Zr  Zr45  1  0.257340  0.130892  0.671705  1
  Zr  Zr46  1  0.364631  0.337333  0.626900  1
  Zr  Zr47  1  0.522097  0.654640  0.641129  1
  Zr  Zr48  1  0.680028  0.973965  0.657093  1
  Zr  Zr49  1  0.413929  0.445323  0.685128  1
  Zr  Zr50  1  0.567677  0.754852  0.699294  1
  Zr  Zr51  1  0.720686  0.063575  0.713629  1
  Zr  Zr52  1  0.837602  0.291981  0.675189  1
  Zr  Zr53  1  0.989321  0.596865  0.692482  1
  Zr  Zr54  1  0.139861  0.900374  0.709355  1
