# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09542320
_cell_length_b   11.05207920
_cell_length_c   49.32126775
_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   2707.19963206
_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  0.417826  0.266390  0.304736  1
  Zr  Zr2  1  0.568873  0.567547  0.318361  1
  Zr  Zr3  1  0.267401  0.964558  0.268173  1
  Zr  Zr4  1  0.832970  0.097591  0.286683  1
  Zr  Zr5  1  0.990817  0.414402  0.297746  1
  Zr  Zr6  1  0.686030  0.799584  0.273433  1
  Zr  Zr7  1  0.879113  0.188868  0.345727  1
  Zr  Zr8  1  0.036334  0.503022  0.357070  1
  Zr  Zr9  1  0.720548  0.870933  0.333255  1
  Zr  Zr10  1  0.291858  0.015430  0.328102  1
  Zr  Zr11  1  0.464849  0.358654  0.365779  1
  Zr  Zr12  1  0.147397  0.725071  0.308832  1
  Zr  Zr13  1  0.336259  0.103651  0.386647  1
  Zr  Zr14  1  0.507752  0.443511  0.426918  1
  Zr  Zr15  1  0.185844  0.802234  0.371813  1
  Zr  Zr16  1  0.765174  0.959814  0.393538  1
  Zr  Zr17  1  0.922590  0.274786  0.406028  1
  Zr  Zr18  1  0.612642  0.654268  0.380095  1
  Zr  Zr19  1  0.808412  0.045417  0.454094  1
  Zr  Zr20  1  0.964714  0.358100  0.466754  1
  Zr  Zr21  1  0.656280  0.740829  0.440786  1
  Zr  Zr22  1  0.229444  0.888747  0.432251  1
  Zr  Zr23  1  0.378719  0.187632  0.446311  1
  Zr  Zr24  1  0.077895  0.585335  0.418516  1
  Zr  Zr25  1  0.272431  0.973899  0.492783  1
  Zr  Zr26  1  0.421183  0.271681  0.506613  1
  Zr  Zr27  1  0.120652  0.670049  0.479362  1
  Zr  Zr28  1  0.699310  0.826074  0.501418  1
  Zr  Zr29  1  0.851089  0.129924  0.514839  1
  Zr  Zr30  1  0.550558  0.528293  0.487588  1
  Zr  Zr31  1  0.742296  0.911227  0.561950  1
  Zr  Zr32  1  0.893846  0.214639  0.575685  1
  Zr  Zr33  1  0.593022  0.612342  0.547890  1
  Zr  Zr34  1  0.163329  0.754556  0.540107  1
  Zr  Zr35  1  0.315460  0.059145  0.553415  1
  Zr  Zr36  1  0.007027  0.441873  0.527447  1
  Zr  Zr37  1  0.206566  0.840160  0.600663  1
  Zr  Zr38  1  0.359099  0.145705  0.614106  1
  Zr  Zr39  1  0.049151  0.525188  0.588173  1
  Zr  Zr40  1  0.635481  0.696323  0.607554  1
  Zr  Zr41  1  0.785896  0.997740  0.622388  1
  Zr  Zr42  1  0.463989  0.356462  0.567283  1
  Zr  Zr43  1  0.679882  0.784544  0.666099  1
  Zr  Zr44  1  0.824344  0.074903  0.685369  1
  Zr  Zr45  1  0.506892  0.441319  0.628422  1
  Zr  Zr46  1  0.092627  0.611106  0.648474  1
  Zr  Zr47  1  0.251192  0.929040  0.660946  1
  Zr  Zr48  1  0.935406  0.296951  0.637131  1
  Zr  Zr49  1  0.138770  0.702383  0.707518  1
  Zr  Zr50  1  0.285710  1.000389  0.720768  1
  Zr  Zr51  1  0.980924  0.385572  0.696455  1
  Zr  Zr52  1  0.553914  0.533583  0.689465  1
  Zr  Zr53  1  0.704340  0.835416  0.726028  1
  Zr  Zr54  1  0.402868  0.232427  0.675840  1
