# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.99178898
_cell_length_b   12.15233695
_cell_length_c   47.18369581
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   64.87545479
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr144
_cell_volume   7263.72267501
_cell_formula_units_Z   144
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  0.619982  0.401376  0.298790  1
  Zr  Zr2  1  0.006330  0.421191  0.286687  1
  Zr  Zr3  1  0.394440  0.439302  0.275853  1
  Zr  Zr4  1  0.619982  0.901376  0.298790  1
  Zr  Zr5  1  0.006330  0.921191  0.286687  1
  Zr  Zr6  1  0.394440  0.939302  0.275853  1
  Zr  Zr7  1  0.570698  0.173327  0.285309  1
  Zr  Zr8  1  0.957525  0.195297  0.273925  1
  Zr  Zr9  1  0.183165  0.154281  0.296781  1
  Zr  Zr10  1  0.570698  0.673327  0.285309  1
  Zr  Zr11  1  0.957525  0.695297  0.273925  1
  Zr  Zr12  1  0.183165  0.654281  0.296781  1
  Zr  Zr13  1  0.456790  0.342017  0.338226  1
  Zr  Zr14  1  0.842594  0.363666  0.325055  1
  Zr  Zr15  1  0.231054  0.382294  0.311602  1
  Zr  Zr16  1  0.456790  0.842017  0.338226  1
  Zr  Zr17  1  0.842594  0.863666  0.325055  1
  Zr  Zr18  1  0.231054  0.882294  0.311602  1
  Zr  Zr19  1  0.406792  0.116780  0.322738  1
  Zr  Zr20  1  0.794292  0.135009  0.309730  1
  Zr  Zr21  1  0.019566  0.094645  0.336153  1
  Zr  Zr22  1  0.406792  0.616780  0.322738  1
  Zr  Zr23  1  0.794292  0.635009  0.309730  1
  Zr  Zr24  1  0.019566  0.594645  0.336153  1
  Zr  Zr25  1  0.294999  0.280692  0.376360  1
  Zr  Zr26  1  0.682719  0.300724  0.363615  1
  Zr  Zr27  1  0.069967  0.320627  0.350506  1
  Zr  Zr28  1  0.294999  0.780692  0.376360  1
  Zr  Zr29  1  0.682719  0.800724  0.363615  1
  Zr  Zr30  1  0.069967  0.820627  0.350506  1
  Zr  Zr31  1  0.245724  0.054108  0.361409  1
  Zr  Zr32  1  0.632767  0.074187  0.348784  1
  Zr  Zr33  1  0.858346  0.033525  0.374481  1
  Zr  Zr34  1  0.245724  0.554108  0.361409  1
  Zr  Zr35  1  0.632767  0.574187  0.348784  1
  Zr  Zr36  1  0.858346  0.533525  0.374481  1
  Zr  Zr37  1  0.133431  0.219933  0.414795  1
  Zr  Zr38  1  0.520703  0.240365  0.402109  1
  Zr  Zr39  1  0.907946  0.260418  0.389367  1
  Zr  Zr40  1  0.133431  0.719933  0.414795  1
  Zr  Zr41  1  0.520703  0.740365  0.402109  1
  Zr  Zr42  1  0.907946  0.760418  0.389367  1
  Zr  Zr43  1  0.083763  0.993198  0.400011  1
  Zr  Zr44  1  0.470967  0.013891  0.387336  1
  Zr  Zr45  1  0.696414  0.973140  0.412937  1
  Zr  Zr46  1  0.083763  0.493198  0.400011  1
  Zr  Zr47  1  0.470967  0.513891  0.387336  1
  Zr  Zr48  1  0.696414  0.473140  0.412937  1
  Zr  Zr49  1  0.971719  0.159231  0.453428  1
  Zr  Zr50  1  0.358830  0.179612  0.440591  1
  Zr  Zr51  1  0.746144  0.199724  0.427790  1
  Zr  Zr52  1  0.971719  0.659231  0.453428  1
  Zr  Zr53  1  0.358830  0.679612  0.440591  1
  Zr  Zr54  1  0.746144  0.699724  0.427790  1
  Zr  Zr55  1  0.921950  0.932632  0.438641  1
  Zr  Zr56  1  0.309109  0.952953  0.425671  1
  Zr  Zr57  1  0.534572  0.912487  0.451475  1
  Zr  Zr58  1  0.921950  0.432632  0.438641  1
  Zr  Zr59  1  0.309109  0.452953  0.425671  1
  Zr  Zr60  1  0.534572  0.412487  0.451475  1
  Zr  Zr61  1  0.809774  0.098651  0.491942  1
  Zr  Zr62  1  0.197119  0.118840  0.479055  1
  Zr  Zr63  1  0.584328  0.139091  0.466288  1
  Zr  Zr64  1  0.809774  0.598651  0.491942  1
  Zr  Zr65  1  0.197119  0.618840  0.479055  1
  Zr  Zr66  1  0.584328  0.639091  0.466288  1
  Zr  Zr67  1  0.760059  0.872000  0.477131  1
  Zr  Zr68  1  0.147381  0.892172  0.464224  1
  Zr  Zr69  1  0.372780  0.851775  0.489918  1
  Zr  Zr70  1  0.760059  0.372000  0.477131  1
  Zr  Zr71  1  0.147381  0.392172  0.464224  1
  Zr  Zr72  1  0.372780  0.351775  0.489918  1
  Zr  Zr73  1  0.647964  0.037993  0.530494  1
  Zr  Zr74  1  0.035287  0.058165  0.517586  1
  Zr  Zr75  1  0.422566  0.078390  0.504799  1
  Zr  Zr76  1  0.647964  0.537993  0.530494  1
  Zr  Zr77  1  0.035287  0.558165  0.517586  1
  Zr  Zr78  1  0.422566  0.578390  0.504799  1
  Zr  Zr79  1  0.598226  0.811325  0.515663  1
  Zr  Zr80  1  0.985572  0.831514  0.502775  1
  Zr  Zr81  1  0.211018  0.791074  0.528429  1
  Zr  Zr82  1  0.598226  0.311325  0.515663  1
  Zr  Zr83  1  0.985572  0.331514  0.502775  1
  Zr  Zr84  1  0.211018  0.291074  0.528429  1
  Zr  Zr85  1  0.486237  0.977212  0.569047  1
  Zr  Zr86  1  0.873396  0.997533  0.556076  1
  Zr  Zr87  1  0.260774  0.017679  0.543243  1
  Zr  Zr88  1  0.486237  0.477212  0.569047  1
  Zr  Zr89  1  0.873396  0.497533  0.556076  1
  Zr  Zr90  1  0.260774  0.517679  0.543243  1
  Zr  Zr91  1  0.436516  0.750554  0.554127  1
  Zr  Zr92  1  0.823627  0.770934  0.541289  1
  Zr  Zr93  1  0.049202  0.730441  0.566928  1
  Zr  Zr94  1  0.436516  0.250554  0.554127  1
  Zr  Zr95  1  0.823627  0.270934  0.541289  1
  Zr  Zr96  1  0.049202  0.230441  0.566928  1
  Zr  Zr97  1  0.324378  0.916274  0.607381  1
  Zr  Zr98  1  0.711583  0.936967  0.594706  1
  Zr  Zr99  1  0.098932  0.957025  0.581781  1
  Zr  Zr100  1  0.324378  0.416274  0.607381  1
  Zr  Zr101  1  0.711583  0.436967  0.594706  1
  Zr  Zr102  1  0.098932  0.457025  0.581781  1
  Zr  Zr103  1  0.274643  0.689801  0.592609  1
  Zr  Zr104  1  0.661915  0.710233  0.579922  1
  Zr  Zr105  1  0.887400  0.669747  0.605351  1
  Zr  Zr106  1  0.274643  0.189801  0.592609  1
  Zr  Zr107  1  0.661915  0.210233  0.579922  1
  Zr  Zr108  1  0.887400  0.169747  0.605351  1
  Zr  Zr109  1  0.162579  0.855978  0.645933  1
  Zr  Zr110  1  0.549622  0.876057  0.633308  1
  Zr  Zr111  1  0.936999  0.896640  0.620236  1
  Zr  Zr112  1  0.162579  0.355978  0.645933  1
  Zr  Zr113  1  0.549622  0.376057  0.633308  1
  Zr  Zr114  1  0.936999  0.396640  0.620236  1
  Zr  Zr115  1  0.112627  0.629441  0.631102  1
  Zr  Zr116  1  0.500347  0.649473  0.618358  1
  Zr  Zr117  1  0.725379  0.609538  0.644211  1
  Zr  Zr118  1  0.112627  0.129441  0.631102  1
  Zr  Zr119  1  0.500347  0.149473  0.618358  1
  Zr  Zr120  1  0.725379  0.109538  0.644211  1
  Zr  Zr121  1  1.001054  0.795157  0.684988  1
  Zr  Zr122  1  0.388554  0.813385  0.671979  1
  Zr  Zr123  1  0.775779  0.835521  0.658564  1
  Zr  Zr124  1  1.001054  0.295157  0.684988  1
  Zr  Zr125  1  0.388554  0.313385  0.671979  1
  Zr  Zr126  1  0.775779  0.335521  0.658564  1
  Zr  Zr127  1  0.952752  0.566499  0.669663  1
  Zr  Zr128  1  0.338556  0.588148  0.656492  1
  Zr  Zr129  1  0.564292  0.547871  0.683115  1
  Zr  Zr130  1  0.952752  0.066499  0.669663  1
  Zr  Zr131  1  0.338556  0.088148  0.656492  1
  Zr  Zr132  1  0.564292  0.047871  0.683115  1
  Zr  Zr133  1  0.837820  0.734868  0.720793  1
  Zr  Zr134  1  0.224648  0.756838  0.709408  1
  Zr  Zr135  1  0.612180  0.775884  0.697936  1
  Zr  Zr136  1  0.837820  0.234868  0.720793  1
  Zr  Zr137  1  0.224648  0.256838  0.709408  1
  Zr  Zr138  1  0.612180  0.275884  0.697936  1
  Zr  Zr139  1  0.789016  0.508974  0.708031  1
  Zr  Zr140  1  0.175364  0.528789  0.695928  1
  Zr  Zr141  1  0.400906  0.490863  0.718864  1
  Zr  Zr142  1  0.789016  0.008974  0.708031  1
  Zr  Zr143  1  0.175364  0.028789  0.695928  1
  Zr  Zr144  1  0.400906  0.990863  0.718864  1
