# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.82459351
_cell_length_b   16.35492798
_cell_length_c   46.74846587
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.09346927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr168
_cell_volume   9019.53762007
_cell_formula_units_Z   168
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  0.810965  0.367068  0.320827  1
  Zr  Zr2  1  0.310965  0.367068  0.320827  1
  Zr  Zr3  1  0.241863  0.728882  0.300873  1
  Zr  Zr4  1  0.379191  0.003491  0.343170  1
  Zr  Zr5  1  0.741863  0.728882  0.300873  1
  Zr  Zr6  1  0.879191  0.003491  0.343170  1
  Zr  Zr7  1  0.845015  0.186099  0.331236  1
  Zr  Zr8  1  0.345015  0.186099  0.331236  1
  Zr  Zr9  1  0.276531  0.548135  0.310898  1
  Zr  Zr10  1  0.707783  0.910942  0.291059  1
  Zr  Zr11  1  0.776531  0.548135  0.310898  1
  Zr  Zr12  1  0.207783  0.910942  0.291059  1
  Zr  Zr13  1  0.595963  0.186098  0.331236  1
  Zr  Zr14  1  0.095963  0.186098  0.331236  1
  Zr  Zr15  1  0.026452  0.548135  0.310899  1
  Zr  Zr16  1  0.458018  0.910951  0.291058  1
  Zr  Zr17  1  0.526452  0.548135  0.310899  1
  Zr  Zr18  1  0.958018  0.910951  0.291058  1
  Zr  Zr19  1  0.060796  0.366730  0.320926  1
  Zr  Zr20  1  0.560796  0.366730  0.320926  1
  Zr  Zr21  1  0.492382  0.729922  0.300750  1
  Zr  Zr22  1  0.921666  0.088477  0.283181  1
  Zr  Zr23  1  0.992382  0.729922  0.300750  1
  Zr  Zr24  1  0.421666  0.088477  0.283181  1
  Zr  Zr25  1  0.515238  0.275540  0.384006  1
  Zr  Zr26  1  0.015238  0.275540  0.384006  1
  Zr  Zr27  1  0.946993  0.639077  0.363333  1
  Zr  Zr28  1  0.083738  0.912516  0.405040  1
  Zr  Zr29  1  0.446993  0.639077  0.363333  1
  Zr  Zr30  1  0.583738  0.912516  0.405040  1
  Zr  Zr31  1  0.549823  0.094159  0.394649  1
  Zr  Zr32  1  0.049823  0.094159  0.394649  1
  Zr  Zr33  1  0.980960  0.457028  0.373527  1
  Zr  Zr34  1  0.413385  0.821372  0.353173  1
  Zr  Zr35  1  0.480960  0.457028  0.373527  1
  Zr  Zr36  1  0.913385  0.821372  0.353173  1
  Zr  Zr37  1  0.299284  0.094160  0.394649  1
  Zr  Zr38  1  0.799284  0.094160  0.394649  1
  Zr  Zr39  1  0.730992  0.457028  0.373527  1
  Zr  Zr40  1  0.162886  0.821369  0.353174  1
  Zr  Zr41  1  0.230992  0.457028  0.373527  1
  Zr  Zr42  1  0.662886  0.821369  0.353174  1
  Zr  Zr43  1  0.765110  0.275283  0.383722  1
  Zr  Zr44  1  0.265110  0.275283  0.383722  1
  Zr  Zr45  1  0.196967  0.639024  0.363402  1
  Zr  Zr46  1  0.630048  0.005202  0.341860  1
  Zr  Zr47  1  0.696967  0.639024  0.363402  1
  Zr  Zr48  1  0.130048  0.005202  0.341860  1
  Zr  Zr49  1  0.219778  0.184549  0.446675  1
  Zr  Zr50  1  0.719778  0.184549  0.446675  1
  Zr  Zr51  1  0.651433  0.547882  0.425707  1
  Zr  Zr52  1  0.787891  0.820751  0.467622  1
  Zr  Zr53  1  0.151433  0.547882  0.425707  1
  Zr  Zr54  1  0.287891  0.820751  0.467622  1
  Zr  Zr55  1  0.253836  0.002792  0.457272  1
  Zr  Zr56  1  0.753836  0.002792  0.457272  1
  Zr  Zr57  1  0.685565  0.366002  0.436059  1
  Zr  Zr58  1  0.117485  0.730130  0.415452  1
  Zr  Zr59  1  0.185565  0.366002  0.436059  1
  Zr  Zr60  1  0.617485  0.730130  0.415452  1
  Zr  Zr61  1  0.003976  0.002792  0.457272  1
  Zr  Zr62  1  0.503976  0.002792  0.457272  1
  Zr  Zr63  1  0.435434  0.366002  0.436059  1
  Zr  Zr64  1  0.867617  0.730131  0.415452  1
  Zr  Zr65  1  0.935434  0.366002  0.436059  1
  Zr  Zr66  1  0.367617  0.730131  0.415452  1
  Zr  Zr67  1  0.469737  0.184467  0.446720  1
  Zr  Zr68  1  0.969737  0.184467  0.446720  1
  Zr  Zr69  1  0.901461  0.547936  0.425694  1
  Zr  Zr70  1  0.333568  0.912178  0.405276  1
  Zr  Zr71  1  0.401461  0.547936  0.425694  1
  Zr  Zr72  1  0.833568  0.912178  0.405276  1
  Zr  Zr73  1  0.924245  0.093409  0.509389  1
  Zr  Zr74  1  0.424245  0.093409  0.509389  1
  Zr  Zr75  1  0.355871  0.456683  0.488212  1
  Zr  Zr76  1  0.492203  0.729300  0.530024  1
  Zr  Zr77  1  0.855871  0.456683  0.488212  1
  Zr  Zr78  1  0.992203  0.729300  0.530024  1
  Zr  Zr79  1  0.958296  0.911444  0.519749  1
  Zr  Zr80  1  0.458296  0.911444  0.519749  1
  Zr  Zr81  1  0.390043  0.275055  0.498800  1
  Zr  Zr82  1  0.821884  0.638667  0.477852  1
  Zr  Zr83  1  0.890043  0.275055  0.498800  1
  Zr  Zr84  1  0.321884  0.638667  0.477852  1
  Zr  Zr85  1  0.708240  0.911443  0.519749  1
  Zr  Zr86  1  0.208240  0.911443  0.519749  1
  Zr  Zr87  1  0.140081  0.275055  0.498800  1
  Zr  Zr88  1  0.571828  0.638666  0.477852  1
  Zr  Zr89  1  0.640081  0.275055  0.498800  1
  Zr  Zr90  1  0.071828  0.638666  0.477852  1
  Zr  Zr91  1  0.174253  0.093427  0.509389  1
  Zr  Zr92  1  0.674253  0.093427  0.509389  1
  Zr  Zr93  1  0.605880  0.456701  0.488211  1
  Zr  Zr94  1  0.037921  0.820810  0.467576  1
  Zr  Zr95  1  0.105880  0.456701  0.488211  1
  Zr  Zr96  1  0.537921  0.820810  0.467576  1
  Zr  Zr97  1  0.628663  1.002174  0.571907  1
  Zr  Zr98  1  0.128663  1.002174  0.571907  1
  Zr  Zr99  1  0.060387  0.365644  0.550881  1
  Zr  Zr100  1  0.196556  0.637932  0.592324  1
  Zr  Zr101  1  0.560387  0.365644  0.550881  1
  Zr  Zr102  1  0.696556  0.637932  0.592324  1
  Zr  Zr103  1  0.662507  0.819979  0.582148  1
  Zr  Zr104  1  0.162507  0.819979  0.582148  1
  Zr  Zr105  1  0.094690  0.184108  0.561542  1
  Zr  Zr106  1  0.526149  0.547318  0.540328  1
  Zr  Zr107  1  0.594690  0.184108  0.561542  1
  Zr  Zr108  1  0.026149  0.547318  0.540328  1
  Zr  Zr109  1  0.412639  0.819980  0.582148  1
  Zr  Zr110  1  0.912639  0.819980  0.582148  1
  Zr  Zr111  1  0.844559  0.184108  0.561542  1
  Zr  Zr112  1  0.276288  0.547318  0.540328  1
  Zr  Zr113  1  0.344559  0.184108  0.561542  1
  Zr  Zr114  1  0.776288  0.547318  0.540328  1
  Zr  Zr115  1  0.878691  1.002228  0.571893  1
  Zr  Zr116  1  0.378691  1.002228  0.571893  1
  Zr  Zr117  1  0.310346  0.365561  0.550926  1
  Zr  Zr118  1  0.742233  0.729359  0.529979  1
  Zr  Zr119  1  0.810346  0.365561  0.550926  1
  Zr  Zr120  1  0.242233  0.729359  0.529979  1
  Zr  Zr121  1  0.333157  0.911086  0.634198  1
  Zr  Zr122  1  0.833157  0.911086  0.634198  1
  Zr  Zr123  1  0.765014  0.274827  0.613879  1
  Zr  Zr124  1  0.900076  0.544908  0.655740  1
  Zr  Zr125  1  0.265014  0.274827  0.613879  1
  Zr  Zr126  1  0.400076  0.544908  0.655740  1
  Zr  Zr127  1  0.367238  0.728741  0.644426  1
  Zr  Zr128  1  0.867238  0.728741  0.644426  1
  Zr  Zr129  1  0.799132  0.093082  0.624074  1
  Zr  Zr130  1  0.230840  0.455950  0.602952  1
  Zr  Zr131  1  0.299132  0.093082  0.624074  1
  Zr  Zr132  1  0.730840  0.455950  0.602952  1
  Zr  Zr133  1  0.116739  0.728738  0.644427  1
  Zr  Zr134  1  0.616739  0.728738  0.644427  1
  Zr  Zr135  1  0.549165  0.093082  0.624074  1
  Zr  Zr136  1  0.980301  0.455951  0.602952  1
  Zr  Zr137  1  0.049165  0.093082  0.624074  1
  Zr  Zr138  1  0.480301  0.455951  0.602952  1
  Zr  Zr139  1  0.583131  0.911033  0.634268  1
  Zr  Zr140  1  0.083131  0.911033  0.634268  1
  Zr  Zr141  1  0.014886  0.274570  0.613595  1
  Zr  Zr142  1  0.446386  0.637594  0.592561  1
  Zr  Zr143  1  0.514886  0.274570  0.613595  1
  Zr  Zr144  1  0.946386  0.637594  0.592561  1
  Zr  Zr145  1  0.037742  0.820188  0.696850  1
  Zr  Zr146  1  0.537742  0.820188  0.696850  1
  Zr  Zr147  1  0.469328  0.183380  0.676675  1
  Zr  Zr148  1  0.608458  0.461633  0.714420  1
  Zr  Zr149  1  0.969328  0.183380  0.676675  1
  Zr  Zr150  1  0.108458  0.461633  0.714420  1
  Zr  Zr151  1  0.072106  0.639159  0.706542  1
  Zr  Zr152  1  0.572106  0.639159  0.706542  1
  Zr  Zr153  1  0.503672  1.001975  0.686702  1
  Zr  Zr154  1  0.934161  0.364012  0.666364  1
  Zr  Zr155  1  1.003672  1.001975  0.686702  1
  Zr  Zr156  1  0.434161  0.364012  0.666364  1
  Zr  Zr157  1  0.822342  0.639168  0.706542  1
  Zr  Zr158  1  0.322342  0.639168  0.706542  1
  Zr  Zr159  1  0.253593  1.001975  0.686702  1
  Zr  Zr160  1  0.685109  0.364011  0.666365  1
  Zr  Zr161  1  0.753593  1.001975  0.686702  1
  Zr  Zr162  1  0.185109  0.364011  0.666365  1
  Zr  Zr163  1  0.288261  0.821228  0.696728  1
  Zr  Zr164  1  0.788261  0.821228  0.696728  1
  Zr  Zr165  1  0.719159  0.183042  0.676773  1
  Zr  Zr166  1  0.150933  0.546619  0.654430  1
  Zr  Zr167  1  0.219159  0.183042  0.676773  1
  Zr  Zr168  1  0.650933  0.546619  0.654430  1
