# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.05343650
_cell_length_b   10.03897913
_cell_length_c   48.05684055
_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   4752.2023226
_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  0.153617  0.156876  0.281034  1
  Zr  Zr2  1  0.653617  0.656876  0.281034  1
  Zr  Zr3  1  0.570433  0.072973  0.315397  1
  Zr  Zr4  1  0.070433  0.572973  0.315397  1
  Zr  Zr5  1  0.820433  0.822973  0.315397  1
  Zr  Zr6  1  0.320433  0.322973  0.315397  1
  Zr  Zr7  1  0.403617  0.906876  0.281034  1
  Zr  Zr8  1  0.903617  0.406876  0.281034  1
  Zr  Zr9  1  0.112660  0.865490  0.297070  1
  Zr  Zr10  1  0.612660  0.365490  0.297070  1
  Zr  Zr11  1  0.528207  0.780996  0.336676  1
  Zr  Zr12  1  0.028207  0.280996  0.336676  1
  Zr  Zr13  1  0.862660  0.115490  0.297070  1
  Zr  Zr14  1  0.362660  0.615490  0.297070  1
  Zr  Zr15  1  0.278207  0.030996  0.336676  1
  Zr  Zr16  1  0.778207  0.530996  0.336676  1
  Zr  Zr17  1  0.986165  0.988731  0.354539  1
  Zr  Zr18  1  0.486165  0.488731  0.354539  1
  Zr  Zr19  1  0.402177  0.904548  0.394060  1
  Zr  Zr20  1  0.902177  0.404548  0.394060  1
  Zr  Zr21  1  0.652177  0.654548  0.394060  1
  Zr  Zr22  1  0.152177  0.154548  0.394060  1
  Zr  Zr23  1  0.236165  0.738731  0.354539  1
  Zr  Zr24  1  0.736165  0.238731  0.354539  1
  Zr  Zr25  1  0.944638  0.696983  0.373854  1
  Zr  Zr26  1  0.444638  0.196983  0.373854  1
  Zr  Zr27  1  0.359818  0.612012  0.412874  1
  Zr  Zr28  1  0.859818  0.112012  0.412874  1
  Zr  Zr29  1  0.694638  0.946983  0.373854  1
  Zr  Zr30  1  0.194638  0.446983  0.373854  1
  Zr  Zr31  1  0.109818  0.862012  0.412874  1
  Zr  Zr32  1  0.609818  0.362012  0.412874  1
  Zr  Zr33  1  0.817804  0.819840  0.432333  1
  Zr  Zr34  1  0.317804  0.319840  0.432333  1
  Zr  Zr35  1  0.233084  0.734925  0.471273  1
  Zr  Zr36  1  0.733084  0.234925  0.471273  1
  Zr  Zr37  1  0.483084  0.484925  0.471273  1
  Zr  Zr38  1  0.983084  0.984925  0.471273  1
  Zr  Zr39  1  0.067804  0.569840  0.432333  1
  Zr  Zr40  1  0.567804  0.069840  0.432333  1
  Zr  Zr41  1  0.775357  0.527333  0.452076  1
  Zr  Zr42  1  0.275357  0.027333  0.452076  1
  Zr  Zr43  1  0.190894  0.442596  0.490650  1
  Zr  Zr44  1  0.690894  0.942596  0.490650  1
  Zr  Zr45  1  0.525357  0.777333  0.452076  1
  Zr  Zr46  1  0.025357  0.277333  0.452076  1
  Zr  Zr47  1  0.940894  0.692596  0.490650  1
  Zr  Zr48  1  0.440894  0.192596  0.490650  1
  Zr  Zr49  1  0.648491  0.650113  0.510271  1
  Zr  Zr50  1  0.148491  0.150113  0.510271  1
  Zr  Zr51  1  0.064028  0.565376  0.548845  1
  Zr  Zr52  1  0.564028  0.065376  0.548845  1
  Zr  Zr53  1  0.314028  0.315376  0.548845  1
  Zr  Zr54  1  0.814028  0.815376  0.548845  1
  Zr  Zr55  1  0.898491  0.400113  0.510271  1
  Zr  Zr56  1  0.398491  0.900113  0.510271  1
  Zr  Zr57  1  0.606301  0.357784  0.529648  1
  Zr  Zr58  1  0.106301  0.857784  0.529648  1
  Zr  Zr59  1  0.021581  0.272869  0.568588  1
  Zr  Zr60  1  0.521581  0.772869  0.568588  1
  Zr  Zr61  1  0.356301  0.607784  0.529648  1
  Zr  Zr62  1  0.856301  0.107784  0.529648  1
  Zr  Zr63  1  0.771581  0.522869  0.568588  1
  Zr  Zr64  1  0.271581  0.022869  0.568588  1
  Zr  Zr65  1  0.479567  0.480697  0.588047  1
  Zr  Zr66  1  0.979567  0.980697  0.588047  1
  Zr  Zr67  1  0.894747  0.395726  0.627067  1
  Zr  Zr68  1  0.394747  0.895726  0.627067  1
  Zr  Zr69  1  0.144747  0.145726  0.627067  1
  Zr  Zr70  1  0.644747  0.645726  0.627067  1
  Zr  Zr71  1  0.729567  0.230697  0.588047  1
  Zr  Zr72  1  0.229567  0.730697  0.588047  1
  Zr  Zr73  1  0.437208  0.188161  0.606861  1
  Zr  Zr74  1  0.937208  0.688161  0.606861  1
  Zr  Zr75  1  0.853220  0.103978  0.646382  1
  Zr  Zr76  1  0.353220  0.603978  0.646382  1
  Zr  Zr77  1  0.187208  0.438161  0.606861  1
  Zr  Zr78  1  0.687208  0.938161  0.606861  1
  Zr  Zr79  1  0.603220  0.353978  0.646382  1
  Zr  Zr80  1  0.103220  0.853978  0.646382  1
  Zr  Zr81  1  0.311179  0.311713  0.664245  1
  Zr  Zr82  1  0.811179  0.811713  0.664245  1
  Zr  Zr83  1  0.726725  0.227219  0.703851  1
  Zr  Zr84  1  0.226725  0.727219  0.703851  1
  Zr  Zr85  1  0.976725  0.977219  0.703851  1
  Zr  Zr86  1  0.476725  0.477219  0.703851  1
  Zr  Zr87  1  0.561179  0.061713  0.664245  1
  Zr  Zr88  1  0.061179  0.561713  0.664245  1
  Zr  Zr89  1  0.268952  0.019737  0.685524  1
  Zr  Zr90  1  0.768952  0.519737  0.685524  1
  Zr  Zr91  1  0.685768  0.935834  0.719887  1
  Zr  Zr92  1  0.185768  0.435834  0.719887  1
  Zr  Zr93  1  0.018952  0.269737  0.685524  1
  Zr  Zr94  1  0.518952  0.769737  0.685524  1
  Zr  Zr95  1  0.435768  0.185834  0.719887  1
  Zr  Zr96  1  0.935768  0.685834  0.719887  1
