# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.95437261
_cell_length_b   31.88719506
_cell_length_c   47.75201935
_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   20967.7746392
_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  0.612673  0.906811  0.282096  1
  Zr  Zr2  1  0.279339  0.740144  0.282096  1
  Zr  Zr3  1  0.219821  0.905810  0.294080  1
  Zr  Zr4  1  0.612673  0.406811  0.282096  1
  Zr  Zr5  1  0.553154  0.572477  0.294080  1
  Zr  Zr6  1  0.498143  0.735218  0.305939  1
  Zr  Zr7  1  0.946006  0.573478  0.282096  1
  Zr  Zr8  1  0.886487  0.739143  0.294080  1
  Zr  Zr9  1  0.831477  0.901884  0.305939  1
  Zr  Zr10  1  0.279339  0.240144  0.282096  1
  Zr  Zr11  1  0.219821  0.405810  0.294080  1
  Zr  Zr12  1  0.164810  0.568551  0.305939  1
  Zr  Zr13  1  0.553154  0.072477  0.294080  1
  Zr  Zr14  1  0.498143  0.235218  0.305939  1
  Zr  Zr15  1  0.946006  0.073478  0.282096  1
  Zr  Zr16  1  0.886487  0.239143  0.294080  1
  Zr  Zr17  1  0.831477  0.401884  0.305939  1
  Zr  Zr18  1  0.164810  0.068551  0.305939  1
  Zr  Zr19  1  0.328600  0.816762  0.316779  1
  Zr  Zr20  1  0.995267  0.650096  0.316779  1
  Zr  Zr21  1  0.115663  0.821655  0.291664  1
  Zr  Zr22  1  0.328600  0.316762  0.316779  1
  Zr  Zr23  1  0.448996  0.488321  0.291664  1
  Zr  Zr24  1  0.387399  0.652804  0.304189  1
  Zr  Zr25  1  0.661933  0.483429  0.316779  1
  Zr  Zr26  1  0.782329  0.654988  0.291664  1
  Zr  Zr27  1  0.720732  0.819471  0.304189  1
  Zr  Zr28  1  0.995267  0.150096  0.316779  1
  Zr  Zr29  1  0.115663  0.321655  0.291664  1
  Zr  Zr30  1  0.054066  0.486137  0.304189  1
  Zr  Zr31  1  0.448996  0.988321  0.291664  1
  Zr  Zr32  1  0.387399  0.152804  0.304189  1
  Zr  Zr33  1  0.661933  0.983429  0.316779  1
  Zr  Zr34  1  0.782329  0.154988  0.291664  1
  Zr  Zr35  1  0.720732  0.319471  0.304189  1
  Zr  Zr36  1  0.054066  0.986137  0.304189  1
  Zr  Zr37  1  0.436345  0.899343  0.319278  1
  Zr  Zr38  1  0.103011  0.732677  0.319278  1
  Zr  Zr39  1  0.042785  0.897330  0.332982  1
  Zr  Zr40  1  0.436345  0.399343  0.319278  1
  Zr  Zr41  1  0.376119  0.563997  0.332982  1
  Zr  Zr42  1  0.316169  0.728931  0.346300  1
  Zr  Zr43  1  0.769678  0.566010  0.319278  1
  Zr  Zr44  1  0.709452  0.730663  0.332982  1
  Zr  Zr45  1  0.649502  0.895598  0.346300  1
  Zr  Zr46  1  0.103011  0.232677  0.319278  1
  Zr  Zr47  1  0.042785  0.397330  0.332982  1
  Zr  Zr48  1  0.982836  0.562265  0.346300  1
  Zr  Zr49  1  0.376119  0.063997  0.332982  1
  Zr  Zr50  1  0.316169  0.228931  0.346300  1
  Zr  Zr51  1  0.769678  0.066010  0.319278  1
  Zr  Zr52  1  0.709452  0.230663  0.332982  1
  Zr  Zr53  1  0.649502  0.395598  0.346300  1
  Zr  Zr54  1  0.982836  0.062265  0.346300  1
  Zr  Zr55  1  0.149477  0.809310  0.356964  1
  Zr  Zr56  1  0.816144  0.642643  0.356964  1
  Zr  Zr57  1  0.934280  0.814290  0.331023  1
  Zr  Zr58  1  0.149477  0.309310  0.356964  1
  Zr  Zr59  1  0.267613  0.480956  0.331023  1
  Zr  Zr60  1  0.208497  0.645993  0.343822  1
  Zr  Zr61  1  0.482810  0.475977  0.356964  1
  Zr  Zr62  1  0.600947  0.647623  0.331023  1
  Zr  Zr63  1  0.541831  0.812660  0.343822  1
  Zr  Zr64  1  0.816144  0.142643  0.356964  1
  Zr  Zr65  1  0.934280  0.314290  0.331023  1
  Zr  Zr66  1  0.875164  0.479326  0.343822  1
  Zr  Zr67  1  0.267613  0.980956  0.331023  1
  Zr  Zr68  1  0.208497  0.145993  0.343822  1
  Zr  Zr69  1  0.482810  0.975977  0.356964  1
  Zr  Zr70  1  0.600947  0.147623  0.331023  1
  Zr  Zr71  1  0.541831  0.312660  0.343822  1
  Zr  Zr72  1  0.875164  0.979326  0.343822  1
  Zr  Zr73  1  0.254051  0.892031  0.359169  1
  Zr  Zr74  1  0.920718  0.725365  0.359169  1
  Zr  Zr75  1  0.860442  0.890183  0.372643  1
  Zr  Zr76  1  0.254051  0.392031  0.359169  1
  Zr  Zr77  1  0.193776  0.556850  0.372643  1
  Zr  Zr78  1  0.132889  0.720835  0.386366  1
  Zr  Zr79  1  0.587384  0.558698  0.359169  1
  Zr  Zr80  1  0.527109  0.723517  0.372643  1
  Zr  Zr81  1  0.466222  0.887502  0.386366  1
  Zr  Zr82  1  0.920718  0.225365  0.359169  1
  Zr  Zr83  1  0.860442  0.390183  0.372643  1
  Zr  Zr84  1  0.799556  0.554168  0.386366  1
  Zr  Zr85  1  0.193776  0.056850  0.372643  1
  Zr  Zr86  1  0.132889  0.220835  0.386366  1
  Zr  Zr87  1  0.587384  0.058698  0.359169  1
  Zr  Zr88  1  0.527109  0.223517  0.372643  1
  Zr  Zr89  1  0.466222  0.387502  0.386366  1
  Zr  Zr90  1  0.799556  0.054168  0.386366  1
  Zr  Zr91  1  0.969243  0.801982  0.397591  1
  Zr  Zr92  1  0.635910  0.635316  0.397591  1
  Zr  Zr93  1  0.756113  0.806932  0.370496  1
  Zr  Zr94  1  0.969243  0.301982  0.397591  1
  Zr  Zr95  1  0.089446  0.473598  0.370496  1
  Zr  Zr96  1  0.029963  0.638044  0.384151  1
  Zr  Zr97  1  0.302576  0.468649  0.397591  1
  Zr  Zr98  1  0.422779  0.640265  0.370496  1
  Zr  Zr99  1  0.363297  0.804711  0.384151  1
  Zr  Zr100  1  0.635910  0.135316  0.397591  1
  Zr  Zr101  1  0.756113  0.306932  0.370496  1
  Zr  Zr102  1  0.696630  0.471377  0.384151  1
  Zr  Zr103  1  0.089446  0.973598  0.370496  1
  Zr  Zr104  1  0.029963  0.138044  0.384151  1
  Zr  Zr105  1  0.302576  0.968649  0.397591  1
  Zr  Zr106  1  0.422779  0.140265  0.370496  1
  Zr  Zr107  1  0.363297  0.304711  0.384151  1
  Zr  Zr108  1  0.696630  0.971377  0.384151  1
  Zr  Zr109  1  0.072459  0.884838  0.399784  1
  Zr  Zr110  1  0.739126  0.718171  0.399784  1
  Zr  Zr111  1  0.678736  0.882509  0.412949  1
  Zr  Zr112  1  0.072459  0.384838  0.399784  1
  Zr  Zr113  1  0.012070  0.549176  0.412949  1
  Zr  Zr114  1  0.951272  0.713389  0.426318  1
  Zr  Zr115  1  0.405793  0.551505  0.399784  1
  Zr  Zr116  1  0.345403  0.715842  0.412949  1
  Zr  Zr117  1  0.284605  0.880055  0.426318  1
  Zr  Zr118  1  0.739126  0.218171  0.399784  1
  Zr  Zr119  1  0.678736  0.382509  0.412949  1
  Zr  Zr120  1  0.617939  0.546722  0.426318  1
  Zr  Zr121  1  0.012070  0.049176  0.412949  1
  Zr  Zr122  1  0.951272  0.213389  0.426318  1
  Zr  Zr123  1  0.405793  0.051505  0.399784  1
  Zr  Zr124  1  0.345403  0.215842  0.412949  1
  Zr  Zr125  1  0.284605  0.380055  0.426318  1
  Zr  Zr126  1  0.617939  0.046722  0.426318  1
  Zr  Zr127  1  0.788169  0.794613  0.437542  1
  Zr  Zr128  1  0.454836  0.627946  0.437542  1
  Zr  Zr129  1  0.575923  0.799552  0.410896  1
  Zr  Zr130  1  0.788169  0.294613  0.437542  1
  Zr  Zr131  1  0.909256  0.466218  0.410896  1
  Zr  Zr132  1  0.848821  0.630403  0.424089  1
  Zr  Zr133  1  0.121502  0.461280  0.437542  1
  Zr  Zr134  1  0.242589  0.632885  0.410896  1
  Zr  Zr135  1  0.182154  0.797069  0.424089  1
  Zr  Zr136  1  0.454836  0.127946  0.437542  1
  Zr  Zr137  1  0.575923  0.299552  0.410896  1
  Zr  Zr138  1  0.515488  0.463736  0.424089  1
  Zr  Zr139  1  0.909256  0.966218  0.410896  1
  Zr  Zr140  1  0.848821  0.130403  0.424089  1
  Zr  Zr141  1  0.121502  0.961280  0.437542  1
  Zr  Zr142  1  0.242589  0.132885  0.410896  1
  Zr  Zr143  1  0.182154  0.297069  0.424089  1
  Zr  Zr144  1  0.515488  0.963736  0.424089  1
  Zr  Zr145  1  0.890771  0.877576  0.439652  1
  Zr  Zr146  1  0.557437  0.710909  0.439652  1
  Zr  Zr147  1  0.497026  0.875095  0.453021  1
  Zr  Zr148  1  0.890771  0.377576  0.439652  1
  Zr  Zr149  1  0.830360  0.541762  0.453021  1
  Zr  Zr150  1  0.769852  0.705898  0.466398  1
  Zr  Zr151  1  0.224104  0.544242  0.439652  1
  Zr  Zr152  1  0.163693  0.708428  0.453021  1
  Zr  Zr153  1  0.103185  0.872564  0.466398  1
  Zr  Zr154  1  0.557437  0.210909  0.439652  1
  Zr  Zr155  1  0.497026  0.375095  0.453021  1
  Zr  Zr156  1  0.436519  0.539231  0.466398  1
  Zr  Zr157  1  0.830360  0.041762  0.453021  1
  Zr  Zr158  1  0.769852  0.205898  0.466398  1
  Zr  Zr159  1  0.224104  0.044242  0.439652  1
  Zr  Zr160  1  0.163693  0.208428  0.453021  1
  Zr  Zr161  1  0.103185  0.372564  0.466398  1
  Zr  Zr162  1  0.436519  0.039231  0.466398  1
  Zr  Zr163  1  0.606963  0.787162  0.477636  1
  Zr  Zr164  1  0.273629  0.620496  0.477636  1
  Zr  Zr165  1  0.394513  0.792169  0.450920  1
  Zr  Zr166  1  0.606963  0.287162  0.477636  1
  Zr  Zr167  1  0.727847  0.458836  0.450920  1
  Zr  Zr168  1  0.667440  0.623003  0.464244  1
  Zr  Zr169  1  0.940296  0.453829  0.477636  1
  Zr  Zr170  1  0.061180  0.625503  0.450920  1
  Zr  Zr171  1  1.000773  0.789670  0.464244  1
  Zr  Zr172  1  0.273629  0.120496  0.477636  1
  Zr  Zr173  1  0.394513  0.292169  0.450920  1
  Zr  Zr174  1  0.334106  0.456336  0.464244  1
  Zr  Zr175  1  0.727847  0.958836  0.450920  1
  Zr  Zr176  1  0.667440  0.123003  0.464244  1
  Zr  Zr177  1  0.940296  0.953829  0.477636  1
  Zr  Zr178  1  0.061180  0.125503  0.450920  1
  Zr  Zr179  1  1.000773  0.289670  0.464244  1
  Zr  Zr180  1  0.334106  0.956336  0.464244  1
  Zr  Zr181  1  0.709386  0.870124  0.479720  1
  Zr  Zr182  1  0.376052  0.703457  0.479720  1
  Zr  Zr183  1  0.315562  0.867658  0.493098  1
  Zr  Zr184  1  0.709386  0.370124  0.479720  1
  Zr  Zr185  1  0.648895  0.534324  0.493098  1
  Zr  Zr186  1  0.588392  0.698492  0.506454  1
  Zr  Zr187  1  0.042719  0.536790  0.479720  1
  Zr  Zr188  1  0.982229  0.700991  0.493098  1
  Zr  Zr189  1  0.921726  0.865159  0.506454  1
  Zr  Zr190  1  0.376052  0.203457  0.479720  1
  Zr  Zr191  1  0.315562  0.367658  0.493098  1
  Zr  Zr192  1  0.255059  0.531825  0.506454  1
  Zr  Zr193  1  0.648895  0.034324  0.493098  1
  Zr  Zr194  1  0.588392  0.198492  0.506454  1
  Zr  Zr195  1  0.042719  0.036790  0.479720  1
  Zr  Zr196  1  0.982229  0.200991  0.493098  1
  Zr  Zr197  1  0.921726  0.365159  0.506454  1
  Zr  Zr198  1  0.255059  0.031825  0.506454  1
  Zr  Zr199  1  0.425525  0.779747  0.517695  1
  Zr  Zr200  1  0.092192  0.613080  0.517695  1
  Zr  Zr201  1  0.213185  0.784712  0.490960  1
  Zr  Zr202  1  0.425525  0.279747  0.517695  1
  Zr  Zr203  1  0.546518  0.451378  0.490960  1
  Zr  Zr204  1  0.486015  0.615546  0.504317  1
  Zr  Zr205  1  0.758858  0.446413  0.517695  1
  Zr  Zr206  1  0.879852  0.618045  0.490960  1
  Zr  Zr207  1  0.819349  0.782213  0.504317  1
  Zr  Zr208  1  0.092192  0.113080  0.517695  1
  Zr  Zr209  1  0.213185  0.284712  0.490960  1
  Zr  Zr210  1  0.152682  0.448879  0.504317  1
  Zr  Zr211  1  0.546518  0.951378  0.490960  1
  Zr  Zr212  1  0.486015  0.115546  0.504317  1
  Zr  Zr213  1  0.758858  0.946413  0.517695  1
  Zr  Zr214  1  0.879852  0.118045  0.490960  1
  Zr  Zr215  1  0.819349  0.282213  0.504317  1
  Zr  Zr216  1  0.152682  0.948879  0.504317  1
  Zr  Zr217  1  0.527948  0.862708  0.519779  1
  Zr  Zr218  1  0.194615  0.696041  0.519779  1
  Zr  Zr219  1  0.134138  0.860201  0.533171  1
  Zr  Zr220  1  0.527948  0.362708  0.519779  1
  Zr  Zr221  1  0.467471  0.526867  0.533171  1
  Zr  Zr222  1  0.407064  0.691034  0.546495  1
  Zr  Zr223  1  0.861282  0.529375  0.519779  1
  Zr  Zr224  1  0.800805  0.693534  0.533171  1
  Zr  Zr225  1  0.740397  0.857701  0.546495  1
  Zr  Zr226  1  0.194615  0.196041  0.519779  1
  Zr  Zr227  1  0.134138  0.360201  0.533171  1
  Zr  Zr228  1  0.073731  0.524368  0.546495  1
  Zr  Zr229  1  0.467471  0.026867  0.533171  1
  Zr  Zr230  1  0.407064  0.191034  0.546495  1
  Zr  Zr231  1  0.861282  0.029375  0.519779  1
  Zr  Zr232  1  0.800805  0.193534  0.533171  1
  Zr  Zr233  1  0.740397  0.357701  0.546495  1
  Zr  Zr234  1  0.073731  0.024368  0.546495  1
  Zr  Zr235  1  0.244140  0.772295  0.557762  1
  Zr  Zr236  1  0.910807  0.605628  0.557762  1
  Zr  Zr237  1  0.031725  0.777306  0.531017  1
  Zr  Zr238  1  0.244140  0.272295  0.557762  1
  Zr  Zr239  1  0.365059  0.443973  0.531017  1
  Zr  Zr240  1  0.304551  0.608109  0.544393  1
  Zr  Zr241  1  0.577473  0.438961  0.557762  1
  Zr  Zr242  1  0.698392  0.610639  0.531017  1
  Zr  Zr243  1  0.637884  0.774775  0.544393  1
  Zr  Zr244  1  0.910807  0.105628  0.557762  1
  Zr  Zr245  1  0.031725  0.277306  0.531017  1
  Zr  Zr246  1  0.971218  0.441442  0.544393  1
  Zr  Zr247  1  0.365059  0.943973  0.531017  1
  Zr  Zr248  1  0.304551  0.108109  0.544393  1
  Zr  Zr249  1  0.577473  0.938961  0.557762  1
  Zr  Zr250  1  0.698392  0.110639  0.531017  1
  Zr  Zr251  1  0.637884  0.274775  0.544393  1
  Zr  Zr252  1  0.971218  0.941442  0.544393  1
  Zr  Zr253  1  0.346742  0.855257  0.559873  1
  Zr  Zr254  1  0.013408  0.688591  0.559873  1
  Zr  Zr255  1  0.952756  0.852801  0.573326  1
  Zr  Zr256  1  0.346742  0.355257  0.559873  1
  Zr  Zr257  1  0.286090  0.519468  0.573326  1
  Zr  Zr258  1  0.225655  0.683652  0.586519  1
  Zr  Zr259  1  0.680075  0.521924  0.559873  1
  Zr  Zr260  1  0.619423  0.686134  0.573326  1
  Zr  Zr261  1  0.558988  0.850319  0.586519  1
  Zr  Zr262  1  0.013408  0.188591  0.559873  1
  Zr  Zr263  1  0.952756  0.352801  0.573326  1
  Zr  Zr264  1  0.892321  0.516985  0.586519  1
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  Zr  Zr287  1  0.456174  0.267361  0.584466  1
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  Zr  Zr289  1  0.165668  0.847888  0.599824  1
  Zr  Zr290  1  0.832334  0.681221  0.599824  1
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  Zr  Zr292  1  0.165668  0.347888  0.599824  1
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  Zr  Zr305  1  0.378798  0.342939  0.626919  1
  Zr  Zr306  1  0.712132  0.009605  0.626919  1
  Zr  Zr307  1  0.880860  0.757839  0.638246  1
  Zr  Zr308  1  0.547526  0.591172  0.638246  1
  Zr  Zr309  1  0.668688  0.762369  0.611048  1
  Zr  Zr310  1  0.880860  0.257839  0.638246  1
  Zr  Zr311  1  1.002022  0.429035  0.611048  1
  Zr  Zr312  1  0.941135  0.593020  0.624772  1
  Zr  Zr313  1  0.214193  0.424506  0.638246  1
  Zr  Zr314  1  0.335355  0.595702  0.611048  1
  Zr  Zr315  1  0.274468  0.759687  0.624772  1
  Zr  Zr316  1  0.547526  0.091172  0.638246  1
  Zr  Zr317  1  0.668688  0.262369  0.611048  1
  Zr  Zr318  1  0.607802  0.426354  0.624772  1
  Zr  Zr319  1  1.002022  0.929035  0.611048  1
  Zr  Zr320  1  0.941135  0.093020  0.624772  1
  Zr  Zr321  1  0.214193  0.924506  0.638246  1
  Zr  Zr322  1  0.335355  0.095702  0.611048  1
  Zr  Zr323  1  0.274468  0.259687  0.624772  1
  Zr  Zr324  1  0.607802  0.926354  0.624772  1
  Zr  Zr325  1  0.985434  0.840560  0.640450  1
  Zr  Zr326  1  0.652100  0.673893  0.640450  1
  Zr  Zr327  1  0.593080  0.837210  0.653593  1
  Zr  Zr328  1  0.985434  0.340560  0.640450  1
  Zr  Zr329  1  0.926413  0.503877  0.653593  1
  Zr  Zr330  1  0.867298  0.668914  0.666392  1
  Zr  Zr331  1  0.318767  0.507227  0.640450  1
  Zr  Zr332  1  0.259747  0.670544  0.653593  1
  Zr  Zr333  1  0.200631  0.835581  0.666392  1
  Zr  Zr334  1  0.652100  0.173893  0.640450  1
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  Zr  Zr336  1  0.533964  0.502247  0.666392  1
  Zr  Zr337  1  0.926413  0.003877  0.653593  1
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  Zr  Zr339  1  0.318767  0.007227  0.640450  1
  Zr  Zr340  1  0.259747  0.170544  0.653593  1
  Zr  Zr341  1  0.200631  0.335581  0.666392  1
  Zr  Zr342  1  0.533964  0.002247  0.666392  1
  Zr  Zr343  1  0.698566  0.750527  0.678137  1
  Zr  Zr344  1  0.365233  0.583860  0.678137  1
  Zr  Zr345  1  0.485408  0.754272  0.651115  1
  Zr  Zr346  1  0.698566  0.250527  0.678137  1
  Zr  Zr347  1  0.818742  0.420939  0.651115  1
  Zr  Zr348  1  0.758792  0.585873  0.664433  1
  Zr  Zr349  1  0.031899  0.417194  0.678137  1
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  Zr  Zr352  1  0.365233  0.083860  0.678137  1
  Zr  Zr353  1  0.485408  0.254272  0.651115  1
  Zr  Zr354  1  0.425459  0.419207  0.664433  1
  Zr  Zr355  1  0.818742  0.920939  0.651115  1
  Zr  Zr356  1  0.758792  0.085873  0.664433  1
  Zr  Zr357  1  0.031899  0.917194  0.678137  1
  Zr  Zr358  1  0.152075  0.087606  0.651115  1
  Zr  Zr359  1  0.092125  0.252540  0.664433  1
  Zr  Zr360  1  0.425459  0.919207  0.664433  1
  Zr  Zr361  1  0.806311  0.833108  0.680635  1
  Zr  Zr362  1  0.472977  0.666441  0.680635  1
  Zr  Zr363  1  0.414178  0.830400  0.693225  1
  Zr  Zr364  1  0.806311  0.333108  0.680635  1
  Zr  Zr365  1  0.747512  0.497066  0.693225  1
  Zr  Zr366  1  0.685915  0.661549  0.705751  1
  Zr  Zr367  1  0.139644  0.499775  0.680635  1
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  Zr  Zr369  1  0.019248  0.828216  0.705751  1
  Zr  Zr370  1  0.472977  0.166441  0.680635  1
  Zr  Zr371  1  0.414178  0.330400  0.693225  1
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  Zr  Zr395  1  0.915090  0.244060  0.703334  1
  Zr  Zr396  1  0.248423  0.910727  0.703334  1
