# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.95766916
_cell_length_b   12.09536467
_cell_length_c   47.08496755
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   64.78791888
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr144
_cell_volume   7191.78367847
_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  0.704007  0.178552  0.284867  1
  Zr  Zr2  1  0.091144  0.200747  0.272988  1
  Zr  Zr3  1  0.315357  0.159440  0.294573  1
  Zr  Zr4  1  0.704007  0.678552  0.284867  1
  Zr  Zr5  1  0.091144  0.700747  0.272988  1
  Zr  Zr6  1  0.315357  0.659440  0.294573  1
  Zr  Zr7  1  0.487934  0.390558  0.304541  1
  Zr  Zr8  1  0.875458  0.411220  0.292871  1
  Zr  Zr9  1  0.262955  0.434565  0.281940  1
  Zr  Zr10  1  0.487934  0.890558  0.304541  1
  Zr  Zr11  1  0.875458  0.911220  0.292871  1
  Zr  Zr12  1  0.262955  0.934565  0.281940  1
  Zr  Zr13  1  0.540530  0.118570  0.318038  1
  Zr  Zr14  1  0.929159  0.137204  0.305966  1
  Zr  Zr15  1  0.153532  0.100364  0.333215  1
  Zr  Zr16  1  0.540530  0.618570  0.318038  1
  Zr  Zr17  1  0.929159  0.637204  0.305966  1
  Zr  Zr18  1  0.153532  0.600364  0.333215  1
  Zr  Zr19  1  0.328414  0.330952  0.343323  1
  Zr  Zr20  1  0.712853  0.354896  0.329510  1
  Zr  Zr21  1  0.101281  0.375098  0.317416  1
  Zr  Zr22  1  0.328414  0.830952  0.343323  1
  Zr  Zr23  1  0.712853  0.854896  0.329510  1
  Zr  Zr24  1  0.101281  0.875098  0.317416  1
  Zr  Zr25  1  0.380512  0.057415  0.357412  1
  Zr  Zr26  1  0.766552  0.079614  0.345116  1
  Zr  Zr27  1  0.991396  0.037429  0.370828  1
  Zr  Zr28  1  0.380512  0.557415  0.357412  1
  Zr  Zr29  1  0.766552  0.579614  0.345116  1
  Zr  Zr30  1  0.991396  0.537429  0.370828  1
  Zr  Zr31  1  0.167396  0.270863  0.381970  1
  Zr  Zr32  1  0.554388  0.289947  0.368123  1
  Zr  Zr33  1  0.940109  0.311275  0.355508  1
  Zr  Zr34  1  0.167396  0.770863  0.381970  1
  Zr  Zr35  1  0.554388  0.789947  0.368123  1
  Zr  Zr36  1  0.940109  0.811275  0.355508  1
  Zr  Zr37  1  0.217759  0.996822  0.396870  1
  Zr  Zr38  1  0.604385  0.017021  0.383114  1
  Zr  Zr39  1  0.829917  0.976336  0.409451  1
  Zr  Zr40  1  0.217759  0.496822  0.396870  1
  Zr  Zr41  1  0.604385  0.517021  0.383114  1
  Zr  Zr42  1  0.829917  0.476336  0.409451  1
  Zr  Zr43  1  0.005836  0.209289  0.420218  1
  Zr  Zr44  1  0.393651  0.229047  0.407375  1
  Zr  Zr45  1  0.779991  0.250532  0.394351  1
  Zr  Zr46  1  0.005836  0.709289  0.420218  1
  Zr  Zr47  1  0.393651  0.729047  0.407375  1
  Zr  Zr48  1  0.779991  0.750532  0.394351  1
  Zr  Zr49  1  0.055560  0.935628  0.435347  1
  Zr  Zr50  1  0.443205  0.955646  0.422078  1
  Zr  Zr51  1  0.668270  0.915123  0.447928  1
  Zr  Zr52  1  0.055560  0.435628  0.435347  1
  Zr  Zr53  1  0.443205  0.455646  0.422078  1
  Zr  Zr54  1  0.668270  0.415123  0.447928  1
  Zr  Zr55  1  0.844323  0.148076  0.458887  1
  Zr  Zr56  1  0.231848  0.168384  0.446209  1
  Zr  Zr57  1  0.618801  0.188562  0.432889  1
  Zr  Zr58  1  0.844323  0.648076  0.458887  1
  Zr  Zr59  1  0.231848  0.668384  0.446209  1
  Zr  Zr60  1  0.618801  0.688562  0.432889  1
  Zr  Zr61  1  0.894031  0.874212  0.473908  1
  Zr  Zr62  1  0.281489  0.894678  0.461075  1
  Zr  Zr63  1  0.506868  0.853766  0.486631  1
  Zr  Zr64  1  0.894031  0.374212  0.473908  1
  Zr  Zr65  1  0.281489  0.394678  0.461075  1
  Zr  Zr66  1  0.506868  0.353766  0.486631  1
  Zr  Zr67  1  0.682840  0.086615  0.497489  1
  Zr  Zr68  1  0.070148  0.107157  0.484792  1
  Zr  Zr69  1  0.457343  0.127324  0.471801  1
  Zr  Zr70  1  0.682840  0.586615  0.497489  1
  Zr  Zr71  1  0.070148  0.607157  0.484792  1
  Zr  Zr72  1  0.457343  0.627324  0.471801  1
  Zr  Zr73  1  0.732411  0.812963  0.512505  1
  Zr  Zr74  1  0.119719  0.833505  0.499808  1
  Zr  Zr75  1  0.345215  0.792795  0.525496  1
  Zr  Zr76  1  0.732411  0.312963  0.512505  1
  Zr  Zr77  1  0.119719  0.333505  0.499808  1
  Zr  Zr78  1  0.345215  0.292795  0.525496  1
  Zr  Zr79  1  0.521069  0.025441  0.536222  1
  Zr  Zr80  1  0.908528  0.045907  0.523390  1
  Zr  Zr81  1  0.295690  0.066353  0.510666  1
  Zr  Zr82  1  0.521069  0.525441  0.536222  1
  Zr  Zr83  1  0.908528  0.545907  0.523390  1
  Zr  Zr84  1  0.295690  0.566353  0.510666  1
  Zr  Zr85  1  0.570711  0.751735  0.551088  1
  Zr  Zr86  1  0.958235  0.772044  0.538411  1
  Zr  Zr87  1  0.183758  0.731557  0.564408  1
  Zr  Zr88  1  0.570711  0.251735  0.551088  1
  Zr  Zr89  1  0.958235  0.272044  0.538411  1
  Zr  Zr90  1  0.183758  0.231557  0.564408  1
  Zr  Zr91  1  0.359354  0.964474  0.575219  1
  Zr  Zr92  1  0.746999  0.984491  0.561950  1
  Zr  Zr93  1  0.134288  0.004996  0.549370  1
  Zr  Zr94  1  0.359354  0.464474  0.575219  1
  Zr  Zr95  1  0.746999  0.484491  0.561950  1
  Zr  Zr96  1  0.134288  0.504996  0.549370  1
  Zr  Zr97  1  0.408907  0.691072  0.589922  1
  Zr  Zr98  1  0.796723  0.710831  0.577079  1
  Zr  Zr99  1  0.022567  0.669587  0.602946  1
  Zr  Zr100  1  0.408907  0.191072  0.589922  1
  Zr  Zr101  1  0.796723  0.210831  0.577079  1
  Zr  Zr102  1  0.022567  0.169587  0.602946  1
  Zr  Zr103  1  0.198173  0.903098  0.614183  1
  Zr  Zr104  1  0.584799  0.923297  0.600427  1
  Zr  Zr105  1  0.972641  0.943783  0.587846  1
  Zr  Zr106  1  0.198173  0.403098  0.614183  1
  Zr  Zr107  1  0.584799  0.423297  0.600427  1
  Zr  Zr108  1  0.972641  0.443783  0.587846  1
  Zr  Zr109  1  0.248171  0.630172  0.629174  1
  Zr  Zr110  1  0.635162  0.649256  0.615327  1
  Zr  Zr111  1  0.862450  0.608844  0.641790  1
  Zr  Zr112  1  0.248171  0.130172  0.629174  1
  Zr  Zr113  1  0.635162  0.149256  0.615327  1
  Zr  Zr114  1  0.862450  0.108844  0.641790  1
  Zr  Zr115  1  0.036006  0.840505  0.652181  1
  Zr  Zr116  1  0.422046  0.862705  0.639886  1
  Zr  Zr117  1  0.811163  0.882691  0.626469  1
  Zr  Zr118  1  0.036006  0.340505  0.652181  1
  Zr  Zr119  1  0.422046  0.362705  0.639886  1
  Zr  Zr120  1  0.811163  0.382691  0.626469  1
  Zr  Zr121  1  0.089706  0.565223  0.667787  1
  Zr  Zr122  1  0.474144  0.589168  0.653974  1
  Zr  Zr123  1  0.701277  0.545022  0.679881  1
  Zr  Zr124  1  0.089706  0.065223  0.667787  1
  Zr  Zr125  1  0.474144  0.089168  0.653974  1
  Zr  Zr126  1  0.701277  0.045022  0.679881  1
  Zr  Zr127  1  0.873399  0.782915  0.691331  1
  Zr  Zr128  1  0.262028  0.801549  0.679260  1
  Zr  Zr129  1  0.649026  0.819755  0.664082  1
  Zr  Zr130  1  0.873399  0.282915  0.691331  1
  Zr  Zr131  1  0.262028  0.301549  0.679260  1
  Zr  Zr132  1  0.649026  0.319755  0.664082  1
  Zr  Zr133  1  0.927100  0.508899  0.704426  1
  Zr  Zr134  1  0.314624  0.529562  0.692756  1
  Zr  Zr135  1  0.539604  0.485555  0.715358  1
  Zr  Zr136  1  0.927100  0.008899  0.704426  1
  Zr  Zr137  1  0.314624  0.029562  0.692756  1
  Zr  Zr138  1  0.539604  0.985555  0.715358  1
  Zr  Zr139  1  0.711414  0.719373  0.724309  1
  Zr  Zr140  1  0.098552  0.741567  0.712430  1
  Zr  Zr141  1  0.487201  0.760679  0.702724  1
  Zr  Zr142  1  0.711414  0.219373  0.724309  1
  Zr  Zr143  1  0.098552  0.241567  0.712430  1
  Zr  Zr144  1  0.487201  0.260679  0.702724  1
