# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.96186308
_cell_length_b   31.88981376
_cell_length_c   47.71890816
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   80.68414528
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr396
_cell_volume   20966.2046323
_cell_formula_units_Z   396
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  0.612372  0.906741  0.282381  1
  Zr  Zr2  1  0.279038  0.740074  0.282381  1
  Zr  Zr3  1  0.219533  0.905749  0.294365  1
  Zr  Zr4  1  0.612372  0.406741  0.282381  1
  Zr  Zr5  1  0.552867  0.572415  0.294365  1
  Zr  Zr6  1  0.497807  0.735166  0.306231  1
  Zr  Zr7  1  0.945705  0.573408  0.282381  1
  Zr  Zr8  1  0.886200  0.739082  0.294365  1
  Zr  Zr9  1  0.831140  0.901833  0.306231  1
  Zr  Zr10  1  0.279038  0.240074  0.282381  1
  Zr  Zr11  1  0.219533  0.405749  0.294365  1
  Zr  Zr12  1  0.164474  0.568500  0.306231  1
  Zr  Zr13  1  0.552867  0.072415  0.294365  1
  Zr  Zr14  1  0.497807  0.235166  0.306231  1
  Zr  Zr15  1  0.945705  0.073408  0.282381  1
  Zr  Zr16  1  0.886200  0.239082  0.294365  1
  Zr  Zr17  1  0.831140  0.401833  0.306231  1
  Zr  Zr18  1  0.164474  0.068500  0.306231  1
  Zr  Zr19  1  0.328389  0.816709  0.317058  1
  Zr  Zr20  1  0.995056  0.650042  0.317058  1
  Zr  Zr21  1  0.115504  0.821593  0.291938  1
  Zr  Zr22  1  0.328389  0.316709  0.317058  1
  Zr  Zr23  1  0.448837  0.488260  0.291938  1
  Zr  Zr24  1  0.387234  0.652755  0.304469  1
  Zr  Zr25  1  0.661722  0.483376  0.317058  1
  Zr  Zr26  1  0.782171  0.654926  0.291938  1
  Zr  Zr27  1  0.720567  0.819422  0.304469  1
  Zr  Zr28  1  0.995056  0.150042  0.317058  1
  Zr  Zr29  1  0.115504  0.321593  0.291938  1
  Zr  Zr30  1  0.053900  0.486089  0.304469  1
  Zr  Zr31  1  0.448837  0.988260  0.291938  1
  Zr  Zr32  1  0.387234  0.152755  0.304469  1
  Zr  Zr33  1  0.661722  0.983376  0.317058  1
  Zr  Zr34  1  0.782171  0.154926  0.291938  1
  Zr  Zr35  1  0.720567  0.319422  0.304469  1
  Zr  Zr36  1  0.053900  0.986089  0.304469  1
  Zr  Zr37  1  0.436035  0.899295  0.319567  1
  Zr  Zr38  1  0.102702  0.732628  0.319567  1
  Zr  Zr39  1  0.042479  0.897279  0.333268  1
  Zr  Zr40  1  0.436035  0.399295  0.319567  1
  Zr  Zr41  1  0.375813  0.563945  0.333268  1
  Zr  Zr42  1  0.315853  0.728880  0.346606  1
  Zr  Zr43  1  0.769368  0.565962  0.319567  1
  Zr  Zr44  1  0.709146  0.730612  0.333268  1
  Zr  Zr45  1  0.649187  0.895547  0.346606  1
  Zr  Zr46  1  0.102702  0.232628  0.319567  1
  Zr  Zr47  1  0.042479  0.397279  0.333268  1
  Zr  Zr48  1  0.982520  0.562214  0.346606  1
  Zr  Zr49  1  0.375813  0.063945  0.333268  1
  Zr  Zr50  1  0.315853  0.228880  0.346606  1
  Zr  Zr51  1  0.769368  0.065962  0.319567  1
  Zr  Zr52  1  0.709146  0.230612  0.333268  1
  Zr  Zr53  1  0.649187  0.395547  0.346606  1
  Zr  Zr54  1  0.982520  0.062214  0.346606  1
  Zr  Zr55  1  0.149279  0.809264  0.357258  1
  Zr  Zr56  1  0.815945  0.642597  0.357258  1
  Zr  Zr57  1  0.934090  0.814242  0.331300  1
  Zr  Zr58  1  0.149279  0.309264  0.357258  1
  Zr  Zr59  1  0.267423  0.480908  0.331300  1
  Zr  Zr60  1  0.208296  0.645947  0.344099  1
  Zr  Zr61  1  0.482612  0.475931  0.357258  1
  Zr  Zr62  1  0.600756  0.647575  0.331300  1
  Zr  Zr63  1  0.541629  0.812614  0.344099  1
  Zr  Zr64  1  0.815945  0.142597  0.357258  1
  Zr  Zr65  1  0.934090  0.314242  0.331300  1
  Zr  Zr66  1  0.874962  0.479281  0.344099  1
  Zr  Zr67  1  0.267423  0.980908  0.331300  1
  Zr  Zr68  1  0.208296  0.145947  0.344099  1
  Zr  Zr69  1  0.482612  0.975931  0.357258  1
  Zr  Zr70  1  0.600756  0.147575  0.331300  1
  Zr  Zr71  1  0.541629  0.312614  0.344099  1
  Zr  Zr72  1  0.874962  0.979281  0.344099  1
  Zr  Zr73  1  0.253740  0.891983  0.359472  1
  Zr  Zr74  1  0.920407  0.725316  0.359472  1
  Zr  Zr75  1  0.860136  0.890134  0.372949  1
  Zr  Zr76  1  0.253740  0.391983  0.359472  1
  Zr  Zr77  1  0.193470  0.556800  0.372949  1
  Zr  Zr78  1  0.132578  0.720786  0.386680  1
  Zr  Zr79  1  0.587074  0.558649  0.359472  1
  Zr  Zr80  1  0.526803  0.723467  0.372949  1
  Zr  Zr81  1  0.465911  0.887452  0.386680  1
  Zr  Zr82  1  0.920407  0.225316  0.359472  1
  Zr  Zr83  1  0.860136  0.390134  0.372949  1
  Zr  Zr84  1  0.799244  0.554119  0.386680  1
  Zr  Zr85  1  0.193470  0.056800  0.372949  1
  Zr  Zr86  1  0.132578  0.220786  0.386680  1
  Zr  Zr87  1  0.587074  0.058649  0.359472  1
  Zr  Zr88  1  0.526803  0.223467  0.372949  1
  Zr  Zr89  1  0.465911  0.387452  0.386680  1
  Zr  Zr90  1  0.799244  0.054119  0.386680  1
  Zr  Zr91  1  0.969049  0.801936  0.397896  1
  Zr  Zr92  1  0.635715  0.635270  0.397896  1
  Zr  Zr93  1  0.755922  0.806884  0.370790  1
  Zr  Zr94  1  0.969049  0.301936  0.397896  1
  Zr  Zr95  1  0.089255  0.473550  0.370790  1
  Zr  Zr96  1  0.029775  0.637998  0.384451  1
  Zr  Zr97  1  0.302382  0.468603  0.397896  1
  Zr  Zr98  1  0.422588  0.640217  0.370790  1
  Zr  Zr99  1  0.363108  0.804664  0.384451  1
  Zr  Zr100  1  0.635715  0.135270  0.397896  1
  Zr  Zr101  1  0.755922  0.306884  0.370790  1
  Zr  Zr102  1  0.696442  0.471331  0.384451  1
  Zr  Zr103  1  0.089255  0.973550  0.370790  1
  Zr  Zr104  1  0.029775  0.137998  0.384451  1
  Zr  Zr105  1  0.302382  0.968603  0.397896  1
  Zr  Zr106  1  0.422588  0.140217  0.370790  1
  Zr  Zr107  1  0.363108  0.304664  0.384451  1
  Zr  Zr108  1  0.696442  0.971331  0.384451  1
  Zr  Zr109  1  0.072149  0.884791  0.400101  1
  Zr  Zr110  1  0.738816  0.718124  0.400101  1
  Zr  Zr111  1  0.678429  0.882462  0.413274  1
  Zr  Zr112  1  0.072149  0.384791  0.400101  1
  Zr  Zr113  1  0.011763  0.549129  0.413274  1
  Zr  Zr114  1  0.950961  0.713342  0.426644  1
  Zr  Zr115  1  0.405482  0.551458  0.400101  1
  Zr  Zr116  1  0.345096  0.715795  0.413274  1
  Zr  Zr117  1  0.284294  0.880009  0.426644  1
  Zr  Zr118  1  0.738816  0.218124  0.400101  1
  Zr  Zr119  1  0.678429  0.382462  0.413274  1
  Zr  Zr120  1  0.617628  0.546675  0.426644  1
  Zr  Zr121  1  0.011763  0.049129  0.413274  1
  Zr  Zr122  1  0.950961  0.213342  0.426644  1
  Zr  Zr123  1  0.405482  0.051458  0.400101  1
  Zr  Zr124  1  0.345096  0.215795  0.413274  1
  Zr  Zr125  1  0.284294  0.380009  0.426644  1
  Zr  Zr126  1  0.617628  0.046675  0.426644  1
  Zr  Zr127  1  0.787973  0.794569  0.437860  1
  Zr  Zr128  1  0.454640  0.627903  0.437860  1
  Zr  Zr129  1  0.575729  0.799508  0.411204  1
  Zr  Zr130  1  0.787973  0.294569  0.437860  1
  Zr  Zr131  1  0.909062  0.466175  0.411204  1
  Zr  Zr132  1  0.848627  0.630358  0.424402  1
  Zr  Zr133  1  0.121306  0.461236  0.437860  1
  Zr  Zr134  1  0.242396  0.632841  0.411204  1
  Zr  Zr135  1  0.181960  0.797025  0.424402  1
  Zr  Zr136  1  0.454640  0.127903  0.437860  1
  Zr  Zr137  1  0.575729  0.299508  0.411204  1
  Zr  Zr138  1  0.515293  0.463692  0.424402  1
  Zr  Zr139  1  0.909062  0.966175  0.411204  1
  Zr  Zr140  1  0.848627  0.130358  0.424402  1
  Zr  Zr141  1  0.121306  0.961236  0.437860  1
  Zr  Zr142  1  0.242396  0.132841  0.411204  1
  Zr  Zr143  1  0.181960  0.297025  0.424402  1
  Zr  Zr144  1  0.515293  0.963692  0.424402  1
  Zr  Zr145  1  0.890462  0.877531  0.439983  1
  Zr  Zr146  1  0.557129  0.710864  0.439983  1
  Zr  Zr147  1  0.496716  0.875050  0.453358  1
  Zr  Zr148  1  0.890462  0.377531  0.439983  1
  Zr  Zr149  1  0.830049  0.541717  0.453358  1
  Zr  Zr150  1  0.769542  0.705854  0.466739  1
  Zr  Zr151  1  0.223796  0.544198  0.439983  1
  Zr  Zr152  1  0.163383  0.708383  0.453358  1
  Zr  Zr153  1  0.102876  0.872520  0.466739  1
  Zr  Zr154  1  0.557129  0.210864  0.439983  1
  Zr  Zr155  1  0.496716  0.375050  0.453358  1
  Zr  Zr156  1  0.436209  0.539187  0.466739  1
  Zr  Zr157  1  0.830049  0.041717  0.453358  1
  Zr  Zr158  1  0.769542  0.205854  0.466739  1
  Zr  Zr159  1  0.223796  0.044198  0.439983  1
  Zr  Zr160  1  0.163383  0.208383  0.453358  1
  Zr  Zr161  1  0.102876  0.372520  0.466739  1
  Zr  Zr162  1  0.436209  0.039187  0.466739  1
  Zr  Zr163  1  0.606766  0.787122  0.477968  1
  Zr  Zr164  1  0.273432  0.620455  0.477968  1
  Zr  Zr165  1  0.394318  0.792127  0.451243  1
  Zr  Zr166  1  0.606766  0.287122  0.477968  1
  Zr  Zr167  1  0.727652  0.458794  0.451243  1
  Zr  Zr168  1  0.667242  0.622961  0.464572  1
  Zr  Zr169  1  0.940099  0.453788  0.477968  1
  Zr  Zr170  1  0.060985  0.625461  0.451243  1
  Zr  Zr171  1  1.000575  0.789628  0.464572  1
  Zr  Zr172  1  0.273432  0.120455  0.477968  1
  Zr  Zr173  1  0.394318  0.292127  0.451243  1
  Zr  Zr174  1  0.333909  0.456295  0.464572  1
  Zr  Zr175  1  0.727652  0.958794  0.451243  1
  Zr  Zr176  1  0.667242  0.122961  0.464572  1
  Zr  Zr177  1  0.940099  0.953788  0.477968  1
  Zr  Zr178  1  0.060985  0.125461  0.451243  1
  Zr  Zr179  1  1.000575  0.289628  0.464572  1
  Zr  Zr180  1  0.333909  0.956295  0.464572  1
  Zr  Zr181  1  0.709076  0.870080  0.480065  1
  Zr  Zr182  1  0.375743  0.703413  0.480065  1
  Zr  Zr183  1  0.315251  0.867615  0.493448  1
  Zr  Zr184  1  0.709076  0.370080  0.480065  1
  Zr  Zr185  1  0.648585  0.534282  0.493448  1
  Zr  Zr186  1  0.588081  0.698450  0.506809  1
  Zr  Zr187  1  0.042409  0.536747  0.480065  1
  Zr  Zr188  1  0.981918  0.700948  0.493448  1
  Zr  Zr189  1  0.921415  0.865117  0.506809  1
  Zr  Zr190  1  0.375743  0.203413  0.480065  1
  Zr  Zr191  1  0.315251  0.367615  0.493448  1
  Zr  Zr192  1  0.254748  0.531784  0.506809  1
  Zr  Zr193  1  0.648585  0.034282  0.493448  1
  Zr  Zr194  1  0.588081  0.198450  0.506809  1
  Zr  Zr195  1  0.042409  0.036747  0.480065  1
  Zr  Zr196  1  0.981918  0.200948  0.493448  1
  Zr  Zr197  1  0.921415  0.365117  0.506809  1
  Zr  Zr198  1  0.254748  0.031784  0.506809  1
  Zr  Zr199  1  0.425326  0.779708  0.518041  1
  Zr  Zr200  1  0.091992  0.613041  0.518041  1
  Zr  Zr201  1  0.212987  0.784671  0.491298  1
  Zr  Zr202  1  0.425326  0.279708  0.518041  1
  Zr  Zr203  1  0.546321  0.451338  0.491298  1
  Zr  Zr204  1  0.485817  0.615506  0.504659  1
  Zr  Zr205  1  0.758659  0.446375  0.518041  1
  Zr  Zr206  1  0.879654  0.618004  0.491298  1
  Zr  Zr207  1  0.819150  0.782173  0.504659  1
  Zr  Zr208  1  0.091992  0.113041  0.518041  1
  Zr  Zr209  1  0.212987  0.284671  0.491298  1
  Zr  Zr210  1  0.152484  0.448840  0.504659  1
  Zr  Zr211  1  0.546321  0.951338  0.491298  1
  Zr  Zr212  1  0.485817  0.115506  0.504659  1
  Zr  Zr213  1  0.758659  0.946375  0.518041  1
  Zr  Zr214  1  0.879654  0.118004  0.491298  1
  Zr  Zr215  1  0.819150  0.282173  0.504659  1
  Zr  Zr216  1  0.152484  0.948840  0.504659  1
  Zr  Zr217  1  0.527636  0.862667  0.520139  1
  Zr  Zr218  1  0.194303  0.696000  0.520139  1
  Zr  Zr219  1  0.133827  0.860160  0.533535  1
  Zr  Zr220  1  0.527636  0.362667  0.520139  1
  Zr  Zr221  1  0.467160  0.526827  0.533535  1
  Zr  Zr222  1  0.406750  0.690994  0.546863  1
  Zr  Zr223  1  0.860970  0.529333  0.520139  1
  Zr  Zr224  1  0.800493  0.693493  0.533535  1
  Zr  Zr225  1  0.740084  0.857661  0.546863  1
  Zr  Zr226  1  0.194303  0.196000  0.520139  1
  Zr  Zr227  1  0.133827  0.360160  0.533535  1
  Zr  Zr228  1  0.073417  0.524327  0.546863  1
  Zr  Zr229  1  0.467160  0.026827  0.533535  1
  Zr  Zr230  1  0.406750  0.190994  0.546863  1
  Zr  Zr231  1  0.860970  0.029333  0.520139  1
  Zr  Zr232  1  0.800493  0.193493  0.533535  1
  Zr  Zr233  1  0.740084  0.357661  0.546863  1
  Zr  Zr234  1  0.073417  0.024327  0.546863  1
  Zr  Zr235  1  0.243939  0.772257  0.558123  1
  Zr  Zr236  1  0.910606  0.605591  0.558123  1
  Zr  Zr237  1  0.031526  0.777268  0.531368  1
  Zr  Zr238  1  0.243939  0.272257  0.558123  1
  Zr  Zr239  1  0.364860  0.443935  0.531368  1
  Zr  Zr240  1  0.304353  0.608071  0.544749  1
  Zr  Zr241  1  0.577273  0.438924  0.558123  1
  Zr  Zr242  1  0.698193  0.610601  0.531368  1
  Zr  Zr243  1  0.637686  0.774738  0.544749  1
  Zr  Zr244  1  0.910606  0.105591  0.558123  1
  Zr  Zr245  1  0.031526  0.277268  0.531368  1
  Zr  Zr246  1  0.971019  0.441405  0.544749  1
  Zr  Zr247  1  0.364860  0.943935  0.531368  1
  Zr  Zr248  1  0.304353  0.108071  0.544749  1
  Zr  Zr249  1  0.577273  0.938924  0.558123  1
  Zr  Zr250  1  0.698193  0.110601  0.531368  1
  Zr  Zr251  1  0.637686  0.274738  0.544749  1
  Zr  Zr252  1  0.971019  0.941405  0.544749  1
  Zr  Zr253  1  0.346429  0.855219  0.560247  1
  Zr  Zr254  1  0.013095  0.688552  0.560247  1
  Zr  Zr255  1  0.952442  0.852763  0.573704  1
  Zr  Zr256  1  0.346429  0.355219  0.560247  1
  Zr  Zr257  1  0.285775  0.519430  0.573704  1
  Zr  Zr258  1  0.225340  0.683613  0.586903  1
  Zr  Zr259  1  0.679762  0.521885  0.560247  1
  Zr  Zr260  1  0.619108  0.686096  0.573704  1
  Zr  Zr261  1  0.558673  0.850280  0.586903  1
  Zr  Zr262  1  0.013095  0.188552  0.560247  1
  Zr  Zr263  1  0.952442  0.352763  0.573704  1
  Zr  Zr264  1  0.892006  0.516947  0.586903  1
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  Zr  Zr286  1  0.516774  0.103113  0.571462  1
  Zr  Zr287  1  0.455972  0.267326  0.584833  1
  Zr  Zr288  1  0.789306  0.933993  0.584833  1
  Zr  Zr289  1  0.165353  0.847852  0.600211  1
  Zr  Zr290  1  0.832020  0.681185  0.600211  1
  Zr  Zr291  1  0.771293  0.845124  0.613656  1
  Zr  Zr292  1  0.165353  0.347852  0.600211  1
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  Zr  Zr306  1  0.711814  0.009571  0.627317  1
  Zr  Zr307  1  0.880661  0.757805  0.638634  1
  Zr  Zr308  1  0.547328  0.591139  0.638634  1
  Zr  Zr309  1  0.668491  0.762336  0.611427  1
  Zr  Zr310  1  0.880661  0.257805  0.638634  1
  Zr  Zr311  1  1.001824  0.429003  0.611427  1
  Zr  Zr312  1  0.940932  0.592988  0.625158  1
  Zr  Zr313  1  0.213995  0.424472  0.638634  1
  Zr  Zr314  1  0.335158  0.595669  0.611427  1
  Zr  Zr315  1  0.274266  0.759654  0.625158  1
  Zr  Zr316  1  0.547328  0.091139  0.638634  1
  Zr  Zr317  1  0.668491  0.262336  0.611427  1
  Zr  Zr318  1  0.607599  0.426321  0.625158  1
  Zr  Zr319  1  1.001824  0.929003  0.611427  1
  Zr  Zr320  1  0.940932  0.092988  0.625158  1
  Zr  Zr321  1  0.213995  0.924472  0.638634  1
  Zr  Zr322  1  0.335158  0.095669  0.611427  1
  Zr  Zr323  1  0.274266  0.259654  0.625158  1
  Zr  Zr324  1  0.607599  0.926321  0.625158  1
  Zr  Zr325  1  0.985123  0.840524  0.640849  1
  Zr  Zr326  1  0.651790  0.673857  0.640849  1
  Zr  Zr327  1  0.592773  0.837174  0.654007  1
  Zr  Zr328  1  0.985123  0.340524  0.640849  1
  Zr  Zr329  1  0.926106  0.503841  0.654007  1
  Zr  Zr330  1  0.866979  0.668880  0.666807  1
  Zr  Zr331  1  0.318456  0.507191  0.640849  1
  Zr  Zr332  1  0.259439  0.670507  0.654007  1
  Zr  Zr333  1  0.200312  0.835546  0.666807  1
  Zr  Zr334  1  0.651790  0.173857  0.640849  1
  Zr  Zr335  1  0.592773  0.337174  0.654007  1
  Zr  Zr336  1  0.533645  0.502213  0.666807  1
  Zr  Zr337  1  0.926106  0.003841  0.654007  1
  Zr  Zr338  1  0.866979  0.168880  0.666807  1
  Zr  Zr339  1  0.318456  0.007191  0.640849  1
  Zr  Zr340  1  0.259439  0.170507  0.654007  1
  Zr  Zr341  1  0.200312  0.335546  0.666807  1
  Zr  Zr342  1  0.533645  0.002213  0.666807  1
  Zr  Zr343  1  0.698367  0.750493  0.678540  1
  Zr  Zr344  1  0.365033  0.583826  0.678540  1
  Zr  Zr345  1  0.485215  0.754241  0.651500  1
  Zr  Zr346  1  0.698367  0.250493  0.678540  1
  Zr  Zr347  1  0.818549  0.420908  0.651500  1
  Zr  Zr348  1  0.758589  0.585843  0.664838  1
  Zr  Zr349  1  0.031700  0.417160  0.678540  1
  Zr  Zr350  1  0.151882  0.587574  0.651500  1
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  Zr  Zr353  1  0.485215  0.254241  0.651500  1
  Zr  Zr354  1  0.425256  0.419176  0.664838  1
  Zr  Zr355  1  0.818549  0.920908  0.651500  1
  Zr  Zr356  1  0.758589  0.085843  0.664838  1
  Zr  Zr357  1  0.031700  0.917160  0.678540  1
  Zr  Zr358  1  0.151882  0.087574  0.651500  1
  Zr  Zr359  1  0.091922  0.252509  0.664838  1
  Zr  Zr360  1  0.425256  0.919176  0.664838  1
  Zr  Zr361  1  0.806013  0.833079  0.681049  1
  Zr  Zr362  1  0.472679  0.666412  0.681049  1
  Zr  Zr363  1  0.413835  0.830366  0.693637  1
  Zr  Zr364  1  0.806013  0.333079  0.681049  1
  Zr  Zr365  1  0.747168  0.497033  0.693637  1
  Zr  Zr366  1  0.685564  0.661528  0.706169  1
  Zr  Zr367  1  0.139346  0.499746  0.681049  1
  Zr  Zr368  1  0.080501  0.663699  0.693637  1
  Zr  Zr369  1  0.018898  0.828195  0.706169  1
  Zr  Zr370  1  0.472679  0.166412  0.681049  1
  Zr  Zr371  1  0.413835  0.330366  0.693637  1
  Zr  Zr372  1  0.352231  0.494862  0.706169  1
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  Zr  Zr395  1  0.914868  0.244039  0.703742  1
  Zr  Zr396  1  0.248202  0.910706  0.703742  1
