# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16309681
_cell_length_b   13.35445832
_cell_length_c   48.01856950
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   96.86116242
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr40
_cell_volume   2013.84763991
_cell_formula_units_Z   40
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  0.494036  0.973641  0.311732  1
  Zr  Zr2  1  0.777485  0.541040  0.290040  1
  Zr  Zr3  1  0.893971  0.775121  0.295024  1
  Zr  Zr4  1  0.178822  0.345268  0.274345  1
  Zr  Zr5  1  0.928973  0.843594  0.357502  1
  Zr  Zr6  1  0.210924  0.408175  0.335475  1
  Zr  Zr7  1  0.329336  0.645573  0.339806  1
  Zr  Zr8  1  0.610320  0.209008  0.316042  1
  Zr  Zr9  1  0.363512  0.712620  0.403329  1
  Zr  Zr10  1  0.645329  0.276596  0.380290  1
  Zr  Zr11  1  0.764055  0.514945  0.385082  1
  Zr  Zr12  1  0.046331  0.079877  0.361812  1
  Zr  Zr13  1  0.797953  0.581344  0.448978  1
  Zr  Zr14  1  0.080479  0.146537  0.426005  1
  Zr  Zr15  1  0.198589  0.383850  0.430397  1
  Zr  Zr16  1  0.481541  0.949788  0.407504  1
  Zr  Zr17  1  0.232617  0.450469  0.494539  1
  Zr  Zr18  1  0.515381  0.016039  0.471713  1
  Zr  Zr19  1  0.633484  0.253378  0.476050  1
  Zr  Zr20  1  0.916357  0.819114  0.453277  1
  Zr  Zr21  1  0.667329  0.319672  0.540181  1
  Zr  Zr22  1  0.950201  0.885408  0.517408  1
  Zr  Zr23  1  0.068305  0.122747  0.521745  1
  Zr  Zr24  1  0.351069  0.688317  0.498919  1
  Zr  Zr25  1  0.102145  0.188998  0.585954  1
  Zr  Zr26  1  0.385097  0.754936  0.563062  1
  Zr  Zr27  1  0.503206  0.992249  0.567453  1
  Zr  Zr28  1  0.785733  0.557442  0.544480  1
  Zr  Zr29  1  0.537355  0.058909  0.631646  1
  Zr  Zr30  1  0.819631  0.623841  0.608376  1
  Zr  Zr31  1  0.938357  0.862189  0.613168  1
  Zr  Zr32  1  0.220174  0.426166  0.590129  1
  Zr  Zr33  1  0.973366  0.929778  0.677416  1
  Zr  Zr34  1  0.254350  0.493213  0.653652  1
  Zr  Zr35  1  0.372762  0.730611  0.657983  1
  Zr  Zr36  1  0.654713  0.295192  0.635956  1
  Zr  Zr37  1  0.404864  0.793518  0.719113  1
  Zr  Zr38  1  0.689715  0.363665  0.698434  1
  Zr  Zr39  1  0.806201  0.597746  0.703418  1
  Zr  Zr40  1  0.089650  0.165145  0.681726  1
