# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.16957647
_cell_length_b   17.16957647
_cell_length_c   19.28001963
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr249
_cell_volume   5683.64097419
_cell_formula_units_Z   249
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  1.018698  1.018698  0.164715  1
  Zr  Zr2  1  1.018698  1.018698  0.362159  1
  Zr  Zr3  1  1.018698  1.018698  0.561680  1
  Zr  Zr4  1  1.018698  1.018698  0.759124  1
  Zr  Zr5  1  1.018698  0.228457  -0.038080  1
  Zr  Zr6  1  1.018698  0.214623  0.159011  1
  Zr  Zr7  1  1.018698  0.219336  0.362763  1
  Zr  Zr8  1  1.018698  0.219336  0.561076  1
  Zr  Zr9  1  1.018698  0.214623  0.764828  1
  Zr  Zr10  1  1.018698  0.421037  -0.038080  1
  Zr  Zr11  1  1.018698  0.417247  0.161344  1
  Zr  Zr12  1  1.018698  0.418876  0.361294  1
  Zr  Zr13  1  1.018698  0.418876  0.562545  1
  Zr  Zr14  1  1.018698  0.417247  0.762495  1
  Zr  Zr15  1  1.018698  0.616359  -0.038080  1
  Zr  Zr16  1  1.018698  0.620148  0.161344  1
  Zr  Zr17  1  1.018698  0.618519  0.361294  1
  Zr  Zr18  1  1.018698  0.618519  0.562545  1
  Zr  Zr19  1  1.018698  0.620148  0.762495  1
  Zr  Zr20  1  1.018698  0.808939  -0.038080  1
  Zr  Zr21  1  1.018698  0.822773  0.159011  1
  Zr  Zr22  1  1.018698  0.818059  0.362763  1
  Zr  Zr23  1  1.018698  0.818059  0.561076  1
  Zr  Zr24  1  1.018698  0.822773  0.764828  1
  Zr  Zr25  1  0.228457  1.018698  -0.038080  1
  Zr  Zr26  1  0.214623  1.018698  0.159011  1
  Zr  Zr27  1  0.219336  1.018698  0.362763  1
  Zr  Zr28  1  0.219336  1.018698  0.561076  1
  Zr  Zr29  1  0.214623  1.018698  0.764828  1
  Zr  Zr30  1  0.220283  0.220283  -0.038080  1
  Zr  Zr31  1  0.216428  0.216428  0.159557  1
  Zr  Zr32  1  0.219063  0.219063  0.362784  1
  Zr  Zr33  1  0.219063  0.219063  0.561056  1
  Zr  Zr34  1  0.216428  0.216428  0.764283  1
  Zr  Zr35  1  0.217843  0.418987  -0.038080  1
  Zr  Zr36  1  0.219385  0.418245  0.162373  1
  Zr  Zr37  1  0.218211  0.418684  0.361236  1
  Zr  Zr38  1  0.218211  0.418684  0.562603  1
  Zr  Zr39  1  0.219385  0.418245  0.761467  1
  Zr  Zr40  1  0.217843  0.618408  -0.038080  1
  Zr  Zr41  1  0.219385  0.619151  0.162373  1
  Zr  Zr42  1  0.218211  0.618712  0.361236  1
  Zr  Zr43  1  0.218211  0.618712  0.562603  1
  Zr  Zr44  1  0.219385  0.619151  0.761467  1
  Zr  Zr45  1  0.220283  0.817112  -0.038080  1
  Zr  Zr46  1  0.216428  0.820968  0.159557  1
  Zr  Zr47  1  0.219063  0.818333  0.362784  1
  Zr  Zr48  1  0.219063  0.818333  0.561056  1
  Zr  Zr49  1  0.216428  0.820968  0.764283  1
  Zr  Zr50  1  0.421037  1.018698  -0.038080  1
  Zr  Zr51  1  0.417247  1.018698  0.161344  1
  Zr  Zr52  1  0.418876  1.018698  0.361294  1
  Zr  Zr53  1  0.418876  1.018698  0.562545  1
  Zr  Zr54  1  0.417247  1.018698  0.762495  1
  Zr  Zr55  1  0.418987  0.217843  -0.038080  1
  Zr  Zr56  1  0.418245  0.219385  0.162373  1
  Zr  Zr57  1  0.418684  0.218211  0.361236  1
  Zr  Zr58  1  0.418684  0.218211  0.562603  1
  Zr  Zr59  1  0.418245  0.219385  0.761467  1
  Zr  Zr60  1  0.418343  0.418343  -0.038080  1
  Zr  Zr61  1  0.419265  0.419265  0.162829  1
  Zr  Zr62  1  0.418243  0.418243  0.361299  1
  Zr  Zr63  1  0.418243  0.418243  0.562540  1
  Zr  Zr64  1  0.419265  0.419265  0.761010  1
  Zr  Zr65  1  0.418343  0.619052  -0.038080  1
  Zr  Zr66  1  0.419265  0.618130  0.162829  1
  Zr  Zr67  1  0.418243  0.619153  0.361299  1
  Zr  Zr68  1  0.418243  0.619153  0.562540  1
  Zr  Zr69  1  0.419265  0.618130  0.761010  1
  Zr  Zr70  1  0.418987  0.819553  -0.038080  1
  Zr  Zr71  1  0.418245  0.818011  0.162373  1
  Zr  Zr72  1  0.418684  0.819185  0.361236  1
  Zr  Zr73  1  0.418684  0.819185  0.562603  1
  Zr  Zr74  1  0.418245  0.818011  0.761467  1
  Zr  Zr75  1  0.616359  1.018698  -0.038080  1
  Zr  Zr76  1  0.620148  1.018698  0.161344  1
  Zr  Zr77  1  0.618519  1.018698  0.361294  1
  Zr  Zr78  1  0.618519  1.018698  0.562545  1
  Zr  Zr79  1  0.620148  1.018698  0.762495  1
  Zr  Zr80  1  0.618408  0.217843  -0.038080  1
  Zr  Zr81  1  0.619151  0.219385  0.162373  1
  Zr  Zr82  1  0.618712  0.218211  0.361236  1
  Zr  Zr83  1  0.618712  0.218211  0.562603  1
  Zr  Zr84  1  0.619151  0.219385  0.761467  1
  Zr  Zr85  1  0.619052  0.418343  -0.038080  1
  Zr  Zr86  1  0.618130  0.419265  0.162829  1
  Zr  Zr87  1  0.619153  0.418243  0.361299  1
  Zr  Zr88  1  0.619153  0.418243  0.562540  1
  Zr  Zr89  1  0.618130  0.419265  0.761010  1
  Zr  Zr90  1  0.619052  0.619052  -0.038080  1
  Zr  Zr91  1  0.618130  0.618130  0.162829  1
  Zr  Zr92  1  0.619153  0.619153  0.361299  1
  Zr  Zr93  1  0.619153  0.619153  0.562540  1
  Zr  Zr94  1  0.618130  0.618130  0.761010  1
  Zr  Zr95  1  0.618408  0.819553  -0.038080  1
  Zr  Zr96  1  0.619151  0.818011  0.162373  1
  Zr  Zr97  1  0.618712  0.819185  0.361236  1
  Zr  Zr98  1  0.618712  0.819185  0.562603  1
  Zr  Zr99  1  0.619151  0.818011  0.761467  1
  Zr  Zr100  1  0.808939  1.018698  -0.038080  1
  Zr  Zr101  1  0.822773  1.018698  0.159011  1
  Zr  Zr102  1  0.818059  1.018698  0.362763  1
  Zr  Zr103  1  0.818059  1.018698  0.561076  1
  Zr  Zr104  1  0.822773  1.018698  0.764828  1
  Zr  Zr105  1  0.817112  0.220283  -0.038080  1
  Zr  Zr106  1  0.820968  0.216428  0.159557  1
  Zr  Zr107  1  0.818333  0.219063  0.362784  1
  Zr  Zr108  1  0.818333  0.219063  0.561056  1
  Zr  Zr109  1  0.820968  0.216428  0.764283  1
  Zr  Zr110  1  0.819553  0.418987  -0.038080  1
  Zr  Zr111  1  0.818011  0.418245  0.162373  1
  Zr  Zr112  1  0.819185  0.418684  0.361236  1
  Zr  Zr113  1  0.819185  0.418684  0.562603  1
  Zr  Zr114  1  0.818011  0.418245  0.761467  1
  Zr  Zr115  1  0.819553  0.618408  -0.038080  1
  Zr  Zr116  1  0.818011  0.619151  0.162373  1
  Zr  Zr117  1  0.819185  0.618712  0.361236  1
  Zr  Zr118  1  0.819185  0.618712  0.562603  1
  Zr  Zr119  1  0.818011  0.619151  0.761467  1
  Zr  Zr120  1  0.817112  0.817112  -0.038080  1
  Zr  Zr121  1  0.820968  0.820968  0.159557  1
  Zr  Zr122  1  0.818333  0.818333  0.362784  1
  Zr  Zr123  1  0.818333  0.818333  0.561056  1
  Zr  Zr124  1  0.820968  0.820968  0.764283  1
  Zr  Zr125  1  0.114236  0.114236  0.051209  1
  Zr  Zr126  1  0.118958  0.118958  0.263912  1
  Zr  Zr127  1  0.118773  0.118773  0.461920  1
  Zr  Zr128  1  0.118958  0.118958  0.659928  1
  Zr  Zr129  1  0.114236  0.114236  0.872630  1
  Zr  Zr130  1  0.119427  0.318432  0.062867  1
  Zr  Zr131  1  0.118177  0.317651  0.260777  1
  Zr  Zr132  1  0.118807  0.319332  0.461920  1
  Zr  Zr133  1  0.118177  0.317651  0.663063  1
  Zr  Zr134  1  0.119427  0.318432  0.860972  1
  Zr  Zr135  1  0.119134  0.518698  0.063891  1
  Zr  Zr136  1  0.118325  0.518698  0.260490  1
  Zr  Zr137  1  0.118647  0.518698  0.461920  1
  Zr  Zr138  1  0.118325  0.518698  0.663350  1
  Zr  Zr139  1  0.119134  0.518698  0.859949  1
  Zr  Zr140  1  0.119427  0.718963  0.062867  1
  Zr  Zr141  1  0.118177  0.719744  0.260777  1
  Zr  Zr142  1  0.118807  0.718064  0.461920  1
  Zr  Zr143  1  0.118177  0.719744  0.663063  1
  Zr  Zr144  1  0.119427  0.718963  0.860972  1
  Zr  Zr145  1  0.114236  0.923159  0.051209  1
  Zr  Zr146  1  0.118958  0.918437  0.263912  1
  Zr  Zr147  1  0.118773  0.918622  0.461920  1
  Zr  Zr148  1  0.118958  0.918437  0.659928  1
  Zr  Zr149  1  0.114236  0.923159  0.872630  1
  Zr  Zr150  1  0.318432  0.119427  0.062867  1
  Zr  Zr151  1  0.317651  0.118177  0.260777  1
  Zr  Zr152  1  0.319332  0.118807  0.461920  1
  Zr  Zr153  1  0.317651  0.118177  0.663063  1
  Zr  Zr154  1  0.318432  0.119427  0.860972  1
  Zr  Zr155  1  0.319425  0.319425  0.062699  1
  Zr  Zr156  1  0.317598  0.317598  0.261016  1
  Zr  Zr157  1  0.319122  0.319122  0.461920  1
  Zr  Zr158  1  0.317598  0.317598  0.662823  1
  Zr  Zr159  1  0.319425  0.319425  0.861140  1
  Zr  Zr160  1  0.318850  0.518698  0.062015  1
  Zr  Zr161  1  0.318429  0.518698  0.262121  1
  Zr  Zr162  1  0.318596  0.518698  0.461920  1
  Zr  Zr163  1  0.318429  0.518698  0.661718  1
  Zr  Zr164  1  0.318850  0.518698  0.861825  1
  Zr  Zr165  1  0.319425  0.717971  0.062699  1
  Zr  Zr166  1  0.317598  0.719797  0.261016  1
  Zr  Zr167  1  0.319122  0.718273  0.461920  1
  Zr  Zr168  1  0.317598  0.719797  0.662823  1
  Zr  Zr169  1  0.319425  0.717971  0.861140  1
  Zr  Zr170  1  0.318432  0.917968  0.062867  1
  Zr  Zr171  1  0.317651  0.919218  0.260777  1
  Zr  Zr172  1  0.319332  0.918588  0.461920  1
  Zr  Zr173  1  0.317651  0.919218  0.663063  1
  Zr  Zr174  1  0.318432  0.917968  0.860972  1
  Zr  Zr175  1  0.518698  0.119134  0.063891  1
  Zr  Zr176  1  0.518698  0.118325  0.260490  1
  Zr  Zr177  1  0.518698  0.118647  0.461920  1
  Zr  Zr178  1  0.518698  0.118325  0.663350  1
  Zr  Zr179  1  0.518698  0.119134  0.859949  1
  Zr  Zr180  1  0.518698  0.318850  0.062015  1
  Zr  Zr181  1  0.518698  0.318429  0.262121  1
  Zr  Zr182  1  0.518698  0.318596  0.461920  1
  Zr  Zr183  1  0.518698  0.318429  0.661718  1
  Zr  Zr184  1  0.518698  0.318850  0.861825  1
  Zr  Zr185  1  0.518698  0.518698  0.061167  1
  Zr  Zr186  1  0.518698  0.518698  0.263351  1
  Zr  Zr187  1  0.518698  0.518698  0.461920  1
  Zr  Zr188  1  0.518698  0.518698  0.660488  1
  Zr  Zr189  1  0.518698  0.518698  0.862672  1
  Zr  Zr190  1  0.518698  0.718545  0.062015  1
  Zr  Zr191  1  0.518698  0.718966  0.262121  1
  Zr  Zr192  1  0.518698  0.718800  0.461920  1
  Zr  Zr193  1  0.518698  0.718966  0.661718  1
  Zr  Zr194  1  0.518698  0.718545  0.861825  1
  Zr  Zr195  1  0.518698  0.918261  0.063891  1
  Zr  Zr196  1  0.518698  0.919070  0.260490  1
  Zr  Zr197  1  0.518698  0.918749  0.461920  1
  Zr  Zr198  1  0.518698  0.919070  0.663350  1
  Zr  Zr199  1  0.518698  0.918261  0.859949  1
  Zr  Zr200  1  0.718963  0.119427  0.062867  1
  Zr  Zr201  1  0.719744  0.118177  0.260777  1
  Zr  Zr202  1  0.718064  0.118807  0.461920  1
  Zr  Zr203  1  0.719744  0.118177  0.663063  1
  Zr  Zr204  1  0.718963  0.119427  0.860972  1
  Zr  Zr205  1  0.717971  0.319425  0.062699  1
  Zr  Zr206  1  0.719797  0.317598  0.261016  1
  Zr  Zr207  1  0.718273  0.319122  0.461920  1
  Zr  Zr208  1  0.719797  0.317598  0.662823  1
  Zr  Zr209  1  0.717971  0.319425  0.861140  1
  Zr  Zr210  1  0.718545  0.518698  0.062015  1
  Zr  Zr211  1  0.718966  0.518698  0.262121  1
  Zr  Zr212  1  0.718800  0.518698  0.461920  1
  Zr  Zr213  1  0.718966  0.518698  0.661718  1
  Zr  Zr214  1  0.718545  0.518698  0.861825  1
  Zr  Zr215  1  0.717971  0.717971  0.062699  1
  Zr  Zr216  1  0.719797  0.719797  0.261016  1
  Zr  Zr217  1  0.718273  0.718273  0.461920  1
  Zr  Zr218  1  0.719797  0.719797  0.662823  1
  Zr  Zr219  1  0.717971  0.717971  0.861140  1
  Zr  Zr220  1  0.718963  0.917968  0.062867  1
  Zr  Zr221  1  0.719744  0.919218  0.260777  1
  Zr  Zr222  1  0.718064  0.918588  0.461920  1
  Zr  Zr223  1  0.719744  0.919218  0.663063  1
  Zr  Zr224  1  0.718963  0.917968  0.860972  1
  Zr  Zr225  1  0.923159  0.114236  0.051209  1
  Zr  Zr226  1  0.918437  0.118958  0.263912  1
  Zr  Zr227  1  0.918622  0.118773  0.461920  1
  Zr  Zr228  1  0.918437  0.118958  0.659928  1
  Zr  Zr229  1  0.923159  0.114236  0.872630  1
  Zr  Zr230  1  0.917968  0.318432  0.062867  1
  Zr  Zr231  1  0.919218  0.317651  0.260777  1
  Zr  Zr232  1  0.918588  0.319332  0.461920  1
  Zr  Zr233  1  0.919218  0.317651  0.663063  1
  Zr  Zr234  1  0.917968  0.318432  0.860972  1
  Zr  Zr235  1  0.918261  0.518698  0.063891  1
  Zr  Zr236  1  0.919070  0.518698  0.260490  1
  Zr  Zr237  1  0.918749  0.518698  0.461920  1
  Zr  Zr238  1  0.919070  0.518698  0.663350  1
  Zr  Zr239  1  0.918261  0.518698  0.859949  1
  Zr  Zr240  1  0.917968  0.718963  0.062867  1
  Zr  Zr241  1  0.919218  0.719744  0.260777  1
  Zr  Zr242  1  0.918588  0.718064  0.461920  1
  Zr  Zr243  1  0.919218  0.719744  0.663063  1
  Zr  Zr244  1  0.917968  0.718963  0.860972  1
  Zr  Zr245  1  0.923159  0.923159  0.051209  1
  Zr  Zr246  1  0.918437  0.918437  0.263912  1
  Zr  Zr247  1  0.918622  0.918622  0.461920  1
  Zr  Zr248  1  0.918437  0.918437  0.659928  1
  Zr  Zr249  1  0.923159  0.923159  0.872630  1
