# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.14756351
_cell_length_b   10.13780843
_cell_length_c   48.20370374
_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   4858.72012811
_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  0.109863  0.861295  0.298102  1
  Zr  Zr2  1  0.609863  0.361295  0.298102  1
  Zr  Zr3  1  0.522200  0.773538  0.337130  1
  Zr  Zr4  1  0.022200  0.273538  0.337130  1
  Zr  Zr5  1  0.859863  0.111295  0.298102  1
  Zr  Zr6  1  0.359863  0.611295  0.298102  1
  Zr  Zr7  1  0.272200  0.023538  0.337130  1
  Zr  Zr8  1  0.772200  0.523538  0.337130  1
  Zr  Zr9  1  0.151108  0.152771  0.280397  1
  Zr  Zr10  1  0.651108  0.652771  0.280397  1
  Zr  Zr11  1  0.564769  0.066050  0.316376  1
  Zr  Zr12  1  0.064769  0.566050  0.316376  1
  Zr  Zr13  1  0.814769  0.816050  0.316376  1
  Zr  Zr14  1  0.314769  0.316050  0.316376  1
  Zr  Zr15  1  0.401108  0.902771  0.280397  1
  Zr  Zr16  1  0.901108  0.402771  0.280397  1
  Zr  Zr17  1  0.938842  0.689971  0.374927  1
  Zr  Zr18  1  0.438842  0.189971  0.374927  1
  Zr  Zr19  1  0.355048  0.606076  0.413482  1
  Zr  Zr20  1  0.855048  0.106076  0.413482  1
  Zr  Zr21  1  0.688842  0.939971  0.374927  1
  Zr  Zr22  1  0.188842  0.439971  0.374927  1
  Zr  Zr23  1  0.105048  0.856076  0.413482  1
  Zr  Zr24  1  0.605048  0.356076  0.413482  1
  Zr  Zr25  1  0.980032  0.981268  0.355477  1
  Zr  Zr26  1  0.480032  0.481268  0.355477  1
  Zr  Zr27  1  0.396904  0.898001  0.394611  1
  Zr  Zr28  1  0.896904  0.398001  0.394611  1
  Zr  Zr29  1  0.646904  0.648001  0.394611  1
  Zr  Zr30  1  0.146904  0.148001  0.394611  1
  Zr  Zr31  1  0.230032  0.731268  0.355477  1
  Zr  Zr32  1  0.730032  0.231268  0.355477  1
  Zr  Zr33  1  0.771542  0.522431  0.452257  1
  Zr  Zr34  1  0.271542  0.022431  0.452257  1
  Zr  Zr35  1  0.188063  0.438813  0.490680  1
  Zr  Zr36  1  0.688063  0.938813  0.490680  1
  Zr  Zr37  1  0.521542  0.772431  0.452257  1
  Zr  Zr38  1  0.021542  0.272431  0.452257  1
  Zr  Zr39  1  0.938063  0.688813  0.490680  1
  Zr  Zr40  1  0.438063  0.188813  0.490680  1
  Zr  Zr41  1  0.813431  0.814378  0.432845  1
  Zr  Zr42  1  0.313431  0.314378  0.432845  1
  Zr  Zr43  1  0.229781  0.730602  0.471402  1
  Zr  Zr44  1  0.729781  0.230602  0.471402  1
  Zr  Zr45  1  0.479781  0.480602  0.471402  1
  Zr  Zr46  1  0.979781  0.980602  0.471402  1
  Zr  Zr47  1  0.063431  0.564378  0.432845  1
  Zr  Zr48  1  0.563431  0.064378  0.432845  1
  Zr  Zr49  1  0.604488  0.355105  0.529302  1
  Zr  Zr50  1  0.104488  0.855105  0.529302  1
  Zr  Zr51  1  0.020837  0.271328  0.567859  1
  Zr  Zr52  1  0.520837  0.771328  0.567859  1
  Zr  Zr53  1  0.354488  0.605105  0.529302  1
  Zr  Zr54  1  0.854488  0.105105  0.529302  1
  Zr  Zr55  1  0.770837  0.521328  0.567859  1
  Zr  Zr56  1  0.270837  0.021328  0.567859  1
  Zr  Zr57  1  0.646206  0.646894  0.510024  1
  Zr  Zr58  1  0.146206  0.146894  0.510024  1
  Zr  Zr59  1  0.062727  0.563275  0.548448  1
  Zr  Zr60  1  0.562727  0.063275  0.548448  1
  Zr  Zr61  1  0.312727  0.313275  0.548448  1
  Zr  Zr62  1  0.812727  0.813275  0.548448  1
  Zr  Zr63  1  0.896206  0.396894  0.510024  1
  Zr  Zr64  1  0.396206  0.896894  0.510024  1
  Zr  Zr65  1  0.437364  0.187705  0.606093  1
  Zr  Zr66  1  0.937364  0.687705  0.606093  1
  Zr  Zr67  1  0.854237  0.104439  0.645227  1
  Zr  Zr68  1  0.354237  0.604439  0.645227  1
  Zr  Zr69  1  0.187364  0.437705  0.606093  1
  Zr  Zr70  1  0.687364  0.937705  0.606093  1
  Zr  Zr71  1  0.604237  0.354439  0.645227  1
  Zr  Zr72  1  0.104237  0.854439  0.645227  1
  Zr  Zr73  1  0.479220  0.479630  0.587222  1
  Zr  Zr74  1  0.979220  0.979630  0.587222  1
  Zr  Zr75  1  0.895427  0.395735  0.625778  1
  Zr  Zr76  1  0.395427  0.895735  0.625778  1
  Zr  Zr77  1  0.145427  0.145735  0.625778  1
  Zr  Zr78  1  0.645427  0.645735  0.625778  1
  Zr  Zr79  1  0.729220  0.229630  0.587222  1
  Zr  Zr80  1  0.229220  0.729630  0.587222  1
  Zr  Zr81  1  0.269500  0.019656  0.684328  1
  Zr  Zr82  1  0.769500  0.519656  0.684328  1
  Zr  Zr83  1  0.683161  0.932936  0.720307  1
  Zr  Zr84  1  0.183161  0.432936  0.720307  1
  Zr  Zr85  1  0.019500  0.269656  0.684328  1
  Zr  Zr86  1  0.519500  0.769656  0.684328  1
  Zr  Zr87  1  0.433161  0.182936  0.720307  1
  Zr  Zr88  1  0.933161  0.682936  0.720307  1
  Zr  Zr89  1  0.312069  0.312169  0.663574  1
  Zr  Zr90  1  0.812069  0.812169  0.663574  1
  Zr  Zr91  1  0.724406  0.224411  0.702602  1
  Zr  Zr92  1  0.224406  0.724411  0.702602  1
  Zr  Zr93  1  0.974406  0.974411  0.702602  1
  Zr  Zr94  1  0.474406  0.474411  0.702602  1
  Zr  Zr95  1  0.562069  0.062169  0.663574  1
  Zr  Zr96  1  0.062069  0.562169  0.663574  1
