# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.85274034
_cell_length_b   16.34287233
_cell_length_c   46.41706494
_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   8968.63735328
_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  0.841734  0.182459  0.333416  1
  Zr  Zr2  1  0.342452  0.183951  0.335134  1
  Zr  Zr3  1  0.275639  0.548487  0.313150  1
  Zr  Zr4  1  0.708022  0.914976  0.294147  1
  Zr  Zr5  1  0.774036  0.548500  0.313104  1
  Zr  Zr6  1  0.207735  0.914334  0.292723  1
  Zr  Zr7  1  0.809730  0.366875  0.323568  1
  Zr  Zr8  1  0.306247  0.362725  0.322626  1
  Zr  Zr9  1  0.241662  0.731464  0.302926  1
  Zr  Zr10  1  0.374144  0.002212  0.345242  1
  Zr  Zr11  1  0.741721  0.732540  0.302860  1
  Zr  Zr12  1  0.175836  0.095122  0.284854  1
  Zr  Zr13  1  0.058273  0.366901  0.323598  1
  Zr  Zr14  1  0.557549  0.362702  0.322598  1
  Zr  Zr15  1  0.491996  0.732503  0.302890  1
  Zr  Zr16  1  0.624754  0.003241  0.344580  1
  Zr  Zr17  1  0.991016  0.731504  0.302896  1
  Zr  Zr18  1  0.420287  0.095076  0.284866  1
  Zr  Zr19  1  0.593983  0.183067  0.333922  1
  Zr  Zr20  1  0.090091  0.183107  0.333931  1
  Zr  Zr21  1  0.025213  0.549248  0.313208  1
  Zr  Zr22  1  0.459252  0.915909  0.293340  1
  Zr  Zr23  1  0.524469  0.547756  0.313056  1
  Zr  Zr24  1  0.957804  0.916006  0.293305  1
  Zr  Zr25  1  0.546741  0.092989  0.396957  1
  Zr  Zr26  1  0.046908  0.093008  0.396929  1
  Zr  Zr27  1  0.978803  0.456830  0.375355  1
  Zr  Zr28  1  0.411309  0.821151  0.354692  1
  Zr  Zr29  1  0.478216  0.455655  0.374645  1
  Zr  Zr30  1  0.910774  0.821202  0.354646  1
  Zr  Zr31  1  0.513194  0.274907  0.386032  1
  Zr  Zr32  1  0.012251  0.274429  0.385623  1
  Zr  Zr33  1  0.944214  0.638510  0.364898  1
  Zr  Zr34  1  0.080796  0.910670  0.407325  1
  Zr  Zr35  1  0.445355  0.638999  0.364834  1
  Zr  Zr36  1  0.879439  0.003274  0.344554  1
  Zr  Zr37  1  0.762907  0.274405  0.385596  1
  Zr  Zr38  1  0.262395  0.274931  0.386058  1
  Zr  Zr39  1  0.195122  0.638472  0.364936  1
  Zr  Zr40  1  0.330498  0.910648  0.407365  1
  Zr  Zr41  1  0.694522  0.639038  0.364796  1
  Zr  Zr42  1  0.129021  0.002235  0.345218  1
  Zr  Zr43  1  0.296852  0.093086  0.397634  1
  Zr  Zr44  1  0.796730  0.092778  0.396339  1
  Zr  Zr45  1  0.727996  0.456302  0.374966  1
  Zr  Zr46  1  0.160293  0.819664  0.354832  1
  Zr  Zr47  1  0.229082  0.456300  0.375031  1
  Zr  Zr48  1  0.661629  0.822365  0.354681  1
  Zr  Zr49  1  0.251000  0.001650  0.459694  1
  Zr  Zr50  1  0.751133  0.001987  0.459349  1
  Zr  Zr51  1  0.683099  0.365195  0.437964  1
  Zr  Zr52  1  0.114552  0.728541  0.417429  1
  Zr  Zr53  1  0.182550  0.365253  0.438069  1
  Zr  Zr54  1  0.614894  0.729257  0.417300  1
  Zr  Zr55  1  0.216896  0.183915  0.449066  1
  Zr  Zr56  1  0.717191  0.183590  0.448714  1
  Zr  Zr57  1  0.648490  0.546852  0.427340  1
  Zr  Zr58  1  0.784981  0.819815  0.469693  1
  Zr  Zr59  1  0.148866  0.546886  0.427630  1
  Zr  Zr60  1  0.580612  0.911030  0.407375  1
  Zr  Zr61  1  0.467270  0.183875  0.449063  1
  Zr  Zr62  1  0.966879  0.183629  0.448718  1
  Zr  Zr63  1  0.898503  0.546927  0.427563  1
  Zr  Zr64  1  0.034924  0.819574  0.469731  1
  Zr  Zr65  1  0.398844  0.546813  0.427407  1
  Zr  Zr66  1  0.830998  0.911055  0.407333  1
  Zr  Zr67  1  0.001258  0.001841  0.459462  1
  Zr  Zr68  1  0.500896  0.001839  0.459549  1
  Zr  Zr69  1  0.432831  0.365319  0.438005  1
  Zr  Zr70  1  0.864664  0.728979  0.417307  1
  Zr  Zr71  1  0.932809  0.365114  0.438032  1
  Zr  Zr72  1  0.364817  0.728891  0.417366  1
  Zr  Zr73  1  0.955320  0.910593  0.522000  1
  Zr  Zr74  1  0.455218  0.910541  0.522147  1
  Zr  Zr75  1  0.386938  0.274121  0.501037  1
  Zr  Zr76  1  0.818799  0.637613  0.479801  1
  Zr  Zr77  1  0.887169  0.273930  0.500897  1
  Zr  Zr78  1  0.318910  0.637414  0.479906  1
  Zr  Zr79  1  0.921274  0.092450  0.511585  1
  Zr  Zr80  1  0.421213  0.092460  0.511828  1
  Zr  Zr81  1  0.352845  0.455625  0.490271  1
  Zr  Zr82  1  0.489134  0.728323  0.532190  1
  Zr  Zr83  1  0.852908  0.455593  0.490191  1
  Zr  Zr84  1  0.284944  0.819501  0.469785  1
  Zr  Zr85  1  0.171208  0.092471  0.511747  1
  Zr  Zr86  1  0.671271  0.092439  0.511666  1
  Zr  Zr87  1  0.602902  0.455603  0.490110  1
  Zr  Zr88  1  0.739171  0.728563  0.532153  1
  Zr  Zr89  1  0.102842  0.455614  0.490352  1
  Zr  Zr90  1  0.534981  0.819741  0.469748  1
  Zr  Zr91  1  0.705205  0.910650  0.522032  1
  Zr  Zr92  1  0.205316  0.910450  0.522137  1
  Zr  Zr93  1  0.136946  0.274134  0.501041  1
  Zr  Zr94  1  0.568898  0.637523  0.479791  1
  Zr  Zr95  1  0.637178  0.273943  0.500901  1
  Zr  Zr96  1  0.068796  0.637471  0.479937  1
  Zr  Zr97  1  0.659298  0.819173  0.584572  1
  Zr  Zr98  1  0.159451  0.819085  0.584631  1
  Zr  Zr99  1  0.091306  0.182950  0.563905  1
  Zr  Zr100  1  0.523219  0.546225  0.542389  1
  Zr  Zr101  1  0.591284  0.182745  0.563933  1
  Zr  Zr102  1  0.022857  0.546223  0.542475  1
  Zr  Zr103  1  0.625272  1.001251  0.574531  1
  Zr  Zr104  1  0.125612  1.001137  0.574374  1
  Zr  Zr105  1  0.057236  0.364435  0.553220  1
  Zr  Zr106  1  0.193117  0.637009  0.594605  1
  Zr  Zr107  1  0.556845  0.364189  0.552875  1
  Zr  Zr108  1  0.989191  0.728490  0.532207  1
  Zr  Zr109  1  0.875250  1.001178  0.574308  1
  Zr  Zr110  1  0.375626  1.001212  0.574598  1
  Zr  Zr111  1  0.306925  0.364474  0.553224  1
  Zr  Zr112  1  0.443503  0.637034  0.594562  1
  Zr  Zr113  1  0.807219  0.364149  0.552871  1
  Zr  Zr114  1  0.239135  0.728249  0.532244  1
  Zr  Zr115  1  0.409221  0.818807  0.584638  1
  Zr  Zr116  1  0.909563  0.819523  0.584509  1
  Zr  Zr117  1  0.841565  0.182811  0.563868  1
  Zr  Zr118  1  0.272982  0.546077  0.542589  1
  Zr  Zr119  1  0.341016  0.182869  0.563973  1
  Zr  Zr120  1  0.773115  0.546414  0.542244  1
  Zr  Zr121  1  0.362487  0.725699  0.647256  1
  Zr  Zr122  1  0.863823  0.728400  0.647106  1
  Zr  Zr123  1  0.795034  0.091764  0.626906  1
  Zr  Zr124  1  0.227386  0.455285  0.605598  1
  Zr  Zr125  1  0.296119  0.091762  0.626972  1
  Zr  Zr126  1  0.727264  0.454978  0.604304  1
  Zr  Zr127  1  0.329594  0.909026  0.637142  1
  Zr  Zr128  1  0.828994  0.909592  0.637002  1
  Zr  Zr129  1  0.761721  0.273133  0.615880  1
  Zr  Zr130  1  0.895094  0.545829  0.656720  1
  Zr  Zr131  1  0.261208  0.273659  0.616341  1
  Zr  Zr132  1  0.693617  0.637416  0.594572  1
  Zr  Zr133  1  0.578760  0.909065  0.637104  1
  Zr  Zr134  1  0.079901  0.909554  0.637040  1
  Zr  Zr135  1  0.011865  0.273635  0.616315  1
  Zr  Zr136  1  0.144677  0.544789  0.657383  1
  Zr  Zr137  1  0.510922  0.273157  0.615906  1
  Zr  Zr138  1  0.943320  0.637394  0.594613  1
  Zr  Zr139  1  0.113342  0.726862  0.647292  1
  Zr  Zr140  1  0.612807  0.726913  0.647245  1
  Zr  Zr141  1  0.545900  0.092409  0.627293  1
  Zr  Zr142  1  0.977208  0.455056  0.605009  1
  Zr  Zr143  1  0.045312  0.091234  0.626583  1
  Zr  Zr144  1  0.477374  0.455075  0.604981  1
  Zr  Zr145  1  0.066311  0.632058  0.708633  1
  Zr  Zr146  1  0.564863  0.632154  0.708598  1
  Zr  Zr147  1  0.499646  1.000308  0.688882  1
  Zr  Zr148  1  0.934024  0.364957  0.668006  1
  Zr  Zr149  1  0.998903  0.998816  0.688729  1
  Zr  Zr150  1  0.430132  0.364997  0.668015  1
  Zr  Zr151  1  0.033099  0.816559  0.699042  1
  Zr  Zr152  1  0.532120  0.815561  0.699048  1
  Zr  Zr153  1  0.466567  0.185362  0.679339  1
  Zr  Zr154  1  0.603829  0.452988  0.717072  1
  Zr  Zr155  1  0.965842  0.181163  0.678340  1
  Zr  Zr156  1  0.399362  0.544823  0.657357  1
  Zr  Zr157  1  0.282395  0.815524  0.699078  1
  Zr  Zr158  1  0.782453  0.816600  0.699012  1
  Zr  Zr159  1  0.717869  0.185339  0.679311  1
  Zr  Zr160  1  0.848280  0.452942  0.717084  1
  Zr  Zr161  1  0.214386  0.181189  0.678370  1
  Zr  Zr162  1  0.649971  0.545852  0.656696  1
  Zr  Zr163  1  0.816380  0.633730  0.709214  1
  Zr  Zr164  1  0.316093  0.633088  0.707790  1
  Zr  Zr165  1  0.250080  0.999564  0.688833  1
  Zr  Zr166  1  0.681664  0.364113  0.666804  1
  Zr  Zr167  1  0.748476  0.999577  0.688787  1
  Zr  Zr168  1  0.182381  0.365605  0.668522  1
