# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.14147004
_cell_length_b   10.14336211
_cell_length_c   48.20800589
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr96
_cell_volume   4858.89625032
_cell_formula_units_Z   96
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  0.065478  0.065458  0.316344  1
  Zr  Zr2  1  0.565478  0.565458  0.316344  1
  Zr  Zr3  1  0.652049  0.151955  0.280366  1
  Zr  Zr4  1  0.152049  0.651955  0.280366  1
  Zr  Zr5  1  0.902049  0.901955  0.280366  1
  Zr  Zr6  1  0.402049  0.401955  0.280366  1
  Zr  Zr7  1  0.315478  0.815458  0.316344  1
  Zr  Zr8  1  0.815478  0.315458  0.316344  1
  Zr  Zr9  1  0.022941  0.772910  0.337096  1
  Zr  Zr10  1  0.522941  0.272910  0.337096  1
  Zr  Zr11  1  0.610663  0.860614  0.298070  1
  Zr  Zr12  1  0.110663  0.360614  0.298070  1
  Zr  Zr13  1  0.772941  0.022910  0.337096  1
  Zr  Zr14  1  0.272941  0.522910  0.337096  1
  Zr  Zr15  1  0.360663  0.110614  0.298070  1
  Zr  Zr16  1  0.860663  0.610614  0.298070  1
  Zr  Zr17  1  0.897496  0.897511  0.394574  1
  Zr  Zr18  1  0.397496  0.397511  0.394574  1
  Zr  Zr19  1  0.480710  0.980699  0.355442  1
  Zr  Zr20  1  0.980710  0.480699  0.355442  1
  Zr  Zr21  1  0.730710  0.730699  0.355442  1
  Zr  Zr22  1  0.230710  0.230699  0.355442  1
  Zr  Zr23  1  0.147496  0.647511  0.394574  1
  Zr  Zr24  1  0.647496  0.147511  0.394574  1
  Zr  Zr25  1  0.855597  0.605626  0.413443  1
  Zr  Zr26  1  0.355597  0.105626  0.413443  1
  Zr  Zr27  1  0.439455  0.689464  0.374891  1
  Zr  Zr28  1  0.939455  0.189464  0.374891  1
  Zr  Zr29  1  0.605597  0.855626  0.413443  1
  Zr  Zr30  1  0.105597  0.355626  0.413443  1
  Zr  Zr31  1  0.189455  0.939464  0.374891  1
  Zr  Zr32  1  0.689455  0.439464  0.374891  1
  Zr  Zr33  1  0.730200  0.730269  0.471359  1
  Zr  Zr34  1  0.230200  0.230269  0.471359  1
  Zr  Zr35  1  0.313930  0.813974  0.432805  1
  Zr  Zr36  1  0.813930  0.313974  0.432805  1
  Zr  Zr37  1  0.563930  0.563974  0.432805  1
  Zr  Zr38  1  0.063930  0.063974  0.432805  1
  Zr  Zr39  1  0.980200  0.480269  0.471359  1
  Zr  Zr40  1  0.480200  0.980269  0.471359  1
  Zr  Zr41  1  0.688438  0.438520  0.490636  1
  Zr  Zr42  1  0.188438  0.938520  0.490636  1
  Zr  Zr43  1  0.272003  0.522059  0.452215  1
  Zr  Zr44  1  0.772003  0.022059  0.452215  1
  Zr  Zr45  1  0.438438  0.688520  0.490636  1
  Zr  Zr46  1  0.938438  0.188520  0.490636  1
  Zr  Zr47  1  0.022003  0.772059  0.452215  1
  Zr  Zr48  1  0.522003  0.272059  0.452215  1
  Zr  Zr49  1  0.562976  0.563098  0.548400  1
  Zr  Zr50  1  0.062976  0.063098  0.548400  1
  Zr  Zr51  1  0.146542  0.646637  0.509979  1
  Zr  Zr52  1  0.646542  0.146637  0.509979  1
  Zr  Zr53  1  0.396542  0.396637  0.509979  1
  Zr  Zr54  1  0.896542  0.896637  0.509979  1
  Zr  Zr55  1  0.812976  0.313098  0.548400  1
  Zr  Zr56  1  0.312976  0.813098  0.548400  1
  Zr  Zr57  1  0.521050  0.271183  0.567810  1
  Zr  Zr58  1  0.021050  0.771183  0.567810  1
  Zr  Zr59  1  0.104780  0.354889  0.529256  1
  Zr  Zr60  1  0.604780  0.854889  0.529256  1
  Zr  Zr61  1  0.271050  0.521183  0.567810  1
  Zr  Zr62  1  0.771050  0.021183  0.567810  1
  Zr  Zr63  1  0.854780  0.604889  0.529256  1
  Zr  Zr64  1  0.354780  0.104889  0.529256  1
  Zr  Zr65  1  0.395525  0.395693  0.625724  1
  Zr  Zr66  1  0.895525  0.895693  0.625724  1
  Zr  Zr67  1  0.979383  0.479532  0.587172  1
  Zr  Zr68  1  0.479383  0.979532  0.587172  1
  Zr  Zr69  1  0.229383  0.229532  0.587172  1
  Zr  Zr70  1  0.729383  0.729532  0.587172  1
  Zr  Zr71  1  0.645525  0.145693  0.625724  1
  Zr  Zr72  1  0.145525  0.645693  0.625724  1
  Zr  Zr73  1  0.354269  0.104459  0.645173  1
  Zr  Zr74  1  0.854269  0.604459  0.645173  1
  Zr  Zr75  1  0.937484  0.187646  0.606041  1
  Zr  Zr76  1  0.437484  0.687646  0.606041  1
  Zr  Zr77  1  0.104269  0.354459  0.645173  1
  Zr  Zr78  1  0.604269  0.854459  0.645173  1
  Zr  Zr79  1  0.687484  0.437646  0.606041  1
  Zr  Zr80  1  0.187484  0.937646  0.606041  1
  Zr  Zr81  1  0.224316  0.224544  0.702544  1
  Zr  Zr82  1  0.724316  0.724544  0.702544  1
  Zr  Zr83  1  0.812039  0.312248  0.663519  1
  Zr  Zr84  1  0.312039  0.812248  0.663519  1
  Zr  Zr85  1  0.062039  0.062248  0.663519  1
  Zr  Zr86  1  0.562039  0.562248  0.663519  1
  Zr  Zr87  1  0.474316  0.974544  0.702544  1
  Zr  Zr88  1  0.974316  0.474544  0.702544  1
  Zr  Zr89  1  0.182931  0.933203  0.720249  1
  Zr  Zr90  1  0.682931  0.433203  0.720249  1
  Zr  Zr91  1  0.769501  0.019700  0.684271  1
  Zr  Zr92  1  0.269501  0.519700  0.684271  1
  Zr  Zr93  1  0.932931  0.183203  0.720249  1
  Zr  Zr94  1  0.432931  0.683203  0.720249  1
  Zr  Zr95  1  0.519501  0.269700  0.684271  1
  Zr  Zr96  1  0.019501  0.769700  0.684271  1
