# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46423289
_cell_length_b   16.47248523
_cell_length_c   49.46221125
_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   Zr72
_cell_volume   3637.30314338
_cell_formula_units_Z   72
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  0.508993  0.578790  0.291014  1
  Zr  Zr2  1  0.508993  0.191696  0.317351  1
  Zr  Zr3  1  0.508993  0.804345  0.342952  1
  Zr  Zr4  1  0.008993  0.690342  0.316369  1
  Zr  Zr5  1  0.008993  0.461756  0.268355  1
  Zr  Zr6  1  0.008993  0.079642  0.292092  1
  Zr  Zr7  1  0.008993  0.497712  0.330664  1
  Zr  Zr8  1  0.008993  0.270456  0.279871  1
  Zr  Zr9  1  0.008993  0.886074  0.303639  1
  Zr  Zr10  1  0.508993  0.771774  0.280614  1
  Zr  Zr11  1  0.508993  0.385603  0.304719  1
  Zr  Zr12  1  0.508993  0.996491  0.329006  1
  Zr  Zr13  1  0.508993  0.421176  0.369171  1
  Zr  Zr14  1  0.508993  0.036299  0.393773  1
  Zr  Zr15  1  0.508993  0.651689  0.419863  1
  Zr  Zr16  1  0.008993  0.536641  0.394470  1
  Zr  Zr17  1  0.008993  0.306075  0.342647  1
  Zr  Zr18  1  0.008993  0.921267  0.367979  1
  Zr  Zr19  1  0.008993  0.344074  0.407233  1
  Zr  Zr20  1  0.008993  0.113067  0.354984  1
  Zr  Zr21  1  0.008993  0.728480  0.381396  1
  Zr  Zr22  1  0.508993  0.613817  0.355381  1
  Zr  Zr23  1  0.508993  0.228820  0.381537  1
  Zr  Zr24  1  0.508993  0.844036  0.406790  1
  Zr  Zr25  1  0.508993  0.266832  0.445600  1
  Zr  Zr26  1  0.508993  0.882030  0.471015  1
  Zr  Zr27  1  0.508993  0.497515  0.497225  1
  Zr  Zr28  1  0.008993  0.382219  0.471501  1
  Zr  Zr29  1  0.008993  0.151309  0.419606  1
  Zr  Zr30  1  0.008993  0.766840  0.445498  1
  Zr  Zr31  1  0.008993  0.189656  0.483953  1
  Zr  Zr32  1  0.008993  0.959064  0.432347  1
  Zr  Zr33  1  0.008993  0.574681  0.458592  1
  Zr  Zr34  1  0.508993  0.459337  0.433091  1
  Zr  Zr35  1  0.508993  0.074347  0.458067  1
  Zr  Zr36  1  0.508993  0.689774  0.484139  1
  Zr  Zr37  1  0.508993  0.112501  0.522319  1
  Zr  Zr38  1  0.508993  0.727880  0.548322  1
  Zr  Zr39  1  0.508993  0.343412  0.574215  1
  Zr  Zr40  1  0.008993  0.227889  0.548220  1
  Zr  Zr41  1  0.008993  0.997206  0.496596  1
  Zr  Zr42  1  0.008993  0.612691  0.522805  1
  Zr  Zr43  1  0.008993  0.035383  0.560730  1
  Zr  Zr44  1  0.008993  0.804946  0.509681  1
  Zr  Zr45  1  0.008993  0.420373  0.535753  1
  Zr  Zr46  1  0.508993  0.305064  0.509867  1
  Zr  Zr47  1  0.508993  0.920039  0.535228  1
  Zr  Zr48  1  0.508993  0.535657  0.561473  1
  Zr  Zr49  1  0.508993  0.958080  0.599350  1
  Zr  Zr50  1  0.508993  0.573453  0.625841  1
  Zr  Zr51  1  0.508993  0.188645  0.651173  1
  Zr  Zr52  1  0.008993  0.073544  0.624649  1
  Zr  Zr53  1  0.008993  0.843031  0.573957  1
  Zr  Zr54  1  0.008993  0.458422  0.600047  1
  Zr  Zr55  1  0.008993  0.880904  0.638439  1
  Zr  Zr56  1  0.008993  0.650684  0.587030  1
  Zr  Zr57  1  0.008993  0.265900  0.612284  1
  Zr  Zr58  1  0.508993  0.150646  0.586587  1
  Zr  Zr59  1  0.508993  0.766240  0.612425  1
  Zr  Zr60  1  0.508993  0.381653  0.638836  1
  Zr  Zr61  1  0.508993  0.804379  0.677451  1
  Zr  Zr62  1  0.508993  0.415078  0.701728  1
  Zr  Zr63  1  0.508993  0.032964  0.725465  1
  Zr  Zr64  1  0.008993  0.915931  0.702806  1
  Zr  Zr65  1  0.008993  0.690375  0.650868  1
  Zr  Zr66  1  0.008993  0.303024  0.676469  1
  Zr  Zr67  1  0.008993  0.722946  0.713206  1
  Zr  Zr68  1  0.008993  0.498230  0.664815  1
  Zr  Zr69  1  0.008993  0.109117  0.689101  1
  Zr  Zr70  1  0.508993  0.997008  0.663156  1
  Zr  Zr71  1  0.508993  0.608646  0.690182  1
  Zr  Zr72  1  0.508993  0.224264  0.713949  1
