# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.10030486
_cell_length_b   17.92851902
_cell_length_c   15.64387764
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   68.94827557
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr179
_cell_volume   4214.28557342
_cell_formula_units_Z   179
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  0.955579  0.111108  0.582876  1
  Zr  Zr2  1  0.955579  0.111108  0.917235  1
  Zr  Zr3  1  0.789679  0.276434  0.250056  1
  Zr  Zr4  1  0.789136  0.277767  0.583353  1
  Zr  Zr5  1  0.789136  0.277767  0.916759  1
  Zr  Zr6  1  0.622156  0.444574  0.250056  1
  Zr  Zr7  1  0.622399  0.444413  0.583242  1
  Zr  Zr8  1  0.622399  0.444413  0.916869  1
  Zr  Zr9  1  0.455612  0.611224  0.250056  1
  Zr  Zr10  1  0.455620  0.611225  0.583358  1
  Zr  Zr11  1  0.455620  0.611225  0.916754  1
  Zr  Zr12  1  0.288937  0.777729  0.250056  1
  Zr  Zr13  1  0.288789  0.777952  0.583233  1
  Zr  Zr14  1  0.288789  0.777952  0.916878  1
  Zr  Zr15  1  0.120753  0.945313  0.250056  1
  Zr  Zr16  1  0.122227  0.944630  0.583351  1
  Zr  Zr17  1  0.122227  0.944630  0.916760  1
  Zr  Zr18  1  0.154039  0.111618  0.250056  1
  Zr  Zr19  1  0.155513  0.110962  0.583355  1
  Zr  Zr20  1  0.155513  0.110962  0.916756  1
  Zr  Zr21  1  0.989245  0.276364  0.250056  1
  Zr  Zr22  1  0.988720  0.277716  0.583349  1
  Zr  Zr23  1  0.988720  0.277716  0.916762  1
  Zr  Zr24  1  0.822567  0.443663  0.250056  1
  Zr  Zr25  1  0.822238  0.444490  0.583241  1
  Zr  Zr26  1  0.822238  0.444490  0.916870  1
  Zr  Zr27  1  0.655704  0.611099  0.250056  1
  Zr  Zr28  1  0.655609  0.611209  0.583343  1
  Zr  Zr29  1  0.655609  0.611209  0.916769  1
  Zr  Zr30  1  0.488810  0.778014  0.250056  1
  Zr  Zr31  1  0.488915  0.777883  0.583344  1
  Zr  Zr32  1  0.488915  0.777883  0.916767  1
  Zr  Zr33  1  0.321380  0.944897  0.250056  1
  Zr  Zr34  1  0.322261  0.944483  0.583229  1
  Zr  Zr35  1  0.322261  0.944483  0.916882  1
  Zr  Zr36  1  0.355652  0.111219  0.250056  1
  Zr  Zr37  1  0.355491  0.111133  0.583225  1
  Zr  Zr38  1  0.355491  0.111133  0.916886  1
  Zr  Zr39  1  0.188645  0.277601  0.250056  1
  Zr  Zr40  1  0.189056  0.277888  0.583870  1
  Zr  Zr41  1  0.189056  0.277888  0.916241  1
  Zr  Zr42  1  0.022311  0.444430  0.250056  1
  Zr  Zr43  1  0.022172  0.444279  0.583242  1
  Zr  Zr44  1  0.022172  0.444279  0.916870  1
  Zr  Zr45  1  0.855550  0.610993  0.250056  1
  Zr  Zr46  1  0.855539  0.611179  0.583345  1
  Zr  Zr47  1  0.855539  0.611179  0.916766  1
  Zr  Zr48  1  0.688944  0.777983  0.250056  1
  Zr  Zr49  1  0.688911  0.777887  0.583348  1
  Zr  Zr50  1  0.688911  0.777887  0.916763  1
  Zr  Zr51  1  0.522235  0.944571  0.250056  1
  Zr  Zr52  1  0.522258  0.944497  0.583332  1
  Zr  Zr53  1  0.522258  0.944497  0.916779  1
  Zr  Zr54  1  0.555466  0.111244  0.250056  1
  Zr  Zr55  1  0.555692  0.111156  0.583223  1
  Zr  Zr56  1  0.555692  0.111156  0.916888  1
  Zr  Zr57  1  0.388877  0.277932  0.250056  1
  Zr  Zr58  1  0.388910  0.277855  0.583475  1
  Zr  Zr59  1  0.388910  0.277855  0.916636  1
  Zr  Zr60  1  0.222266  0.444408  0.250056  1
  Zr  Zr61  1  0.222236  0.444525  0.583486  1
  Zr  Zr62  1  0.222236  0.444525  0.916625  1
  Zr  Zr63  1  0.055590  0.611059  0.250056  1
  Zr  Zr64  1  0.055513  0.610961  0.583417  1
  Zr  Zr65  1  0.055513  0.610961  0.916694  1
  Zr  Zr66  1  0.888945  0.777674  0.250056  1
  Zr  Zr67  1  0.888919  0.777921  0.583227  1
  Zr  Zr68  1  0.888919  0.777921  0.916884  1
  Zr  Zr69  1  0.722793  0.944905  0.250056  1
  Zr  Zr70  1  0.722237  0.944499  0.583229  1
  Zr  Zr71  1  0.722237  0.944499  0.916882  1
  Zr  Zr72  1  0.756724  0.111663  0.250056  1
  Zr  Zr73  1  0.755767  0.111003  0.583354  1
  Zr  Zr74  1  0.755767  0.111003  0.916758  1
  Zr  Zr75  1  0.589321  0.277682  0.250056  1
  Zr  Zr76  1  0.588684  0.277964  0.583860  1
  Zr  Zr77  1  0.588684  0.277964  0.916251  1
  Zr  Zr78  1  0.422254  0.444493  0.250056  1
  Zr  Zr79  1  0.422211  0.444615  0.583452  1
  Zr  Zr80  1  0.422211  0.444615  0.916659  1
  Zr  Zr81  1  0.255524  0.611137  0.250056  1
  Zr  Zr82  1  0.255636  0.611094  0.583419  1
  Zr  Zr83  1  0.255636  0.611094  0.916692  1
  Zr  Zr84  1  0.088743  0.778115  0.250056  1
  Zr  Zr85  1  0.088985  0.777520  0.583861  1
  Zr  Zr86  1  0.088985  0.777520  0.916250  1
  Zr  Zr87  1  0.923027  0.945319  0.250056  1
  Zr  Zr88  1  0.922104  0.944638  0.583349  1
  Zr  Zr89  1  0.922104  0.944638  0.916763  1
  Zr  Zr90  1  0.076775  0.056029  0.084980  1
  Zr  Zr91  1  0.076775  0.056029  0.415131  1
  Zr  Zr92  1  0.077652  0.055633  0.750056  1
  Zr  Zr93  1  0.911502  0.221270  0.084985  1
  Zr  Zr94  1  0.911502  0.221270  0.415126  1
  Zr  Zr95  1  0.911185  0.222072  0.750056  1
  Zr  Zr96  1  0.744756  0.388336  0.083713  1
  Zr  Zr97  1  0.744756  0.388336  0.416398  1
  Zr  Zr98  1  0.744532  0.388856  0.750056  1
  Zr  Zr99  1  0.577920  0.555573  0.083402  1
  Zr  Zr100  1  0.577920  0.555573  0.416709  1
  Zr  Zr101  1  0.577852  0.555607  0.750056  1
  Zr  Zr102  1  0.411092  0.722434  0.083408  1
  Zr  Zr103  1  0.411092  0.722434  0.416703  1
  Zr  Zr104  1  0.411127  0.722357  0.750056  1
  Zr  Zr105  1  0.243867  0.889289  0.083722  1
  Zr  Zr106  1  0.243867  0.889289  0.416389  1
  Zr  Zr107  1  0.244425  0.889015  0.750056  1
  Zr  Zr108  1  0.277188  0.055841  0.083713  1
  Zr  Zr109  1  0.277188  0.055841  0.416399  1
  Zr  Zr110  1  0.277755  0.055594  0.750056  1
  Zr  Zr111  1  0.112413  0.223146  0.081789  1
  Zr  Zr112  1  0.112413  0.223146  0.418322  1
  Zr  Zr113  1  0.111066  0.222197  0.750056  1
  Zr  Zr114  1  0.944612  0.388285  0.083722  1
  Zr  Zr115  1  0.944612  0.388285  0.416390  1
  Zr  Zr116  1  0.944423  0.388804  0.750056  1
  Zr  Zr117  1  0.777890  0.555288  0.083508  1
  Zr  Zr118  1  0.777890  0.555288  0.416603  1
  Zr  Zr119  1  0.777801  0.555532  0.750056  1
  Zr  Zr120  1  0.611143  0.722334  0.083468  1
  Zr  Zr121  1  0.611143  0.722334  0.416644  1
  Zr  Zr122  1  0.611136  0.722298  0.750056  1
  Zr  Zr123  1  0.444224  0.889145  0.083537  1
  Zr  Zr124  1  0.444224  0.889145  0.416574  1
  Zr  Zr125  1  0.444433  0.889002  0.750056  1
  Zr  Zr126  1  0.477812  0.055611  0.083414  1
  Zr  Zr127  1  0.477812  0.055611  0.416697  1
  Zr  Zr128  1  0.477811  0.055604  0.750056  1
  Zr  Zr129  1  0.311384  0.222357  0.083370  1
  Zr  Zr130  1  0.311384  0.222357  0.416742  1
  Zr  Zr131  1  0.311239  0.222182  0.750056  1
  Zr  Zr132  1  0.144586  0.389122  0.083342  1
  Zr  Zr133  1  0.144586  0.389122  0.416769  1
  Zr  Zr134  1  0.144387  0.389059  0.750056  1
  Zr  Zr135  1  0.977715  0.555398  0.083414  1
  Zr  Zr136  1  0.977715  0.555398  0.416697  1
  Zr  Zr137  1  0.977733  0.555456  0.750056  1
  Zr  Zr138  1  0.811112  0.722256  0.083436  1
  Zr  Zr139  1  0.811112  0.722256  0.416675  1
  Zr  Zr140  1  0.811119  0.722258  0.750056  1
  Zr  Zr141  1  0.644590  0.889100  0.083541  1
  Zr  Zr142  1  0.644590  0.889100  0.416571  1
  Zr  Zr143  1  0.644478  0.888975  0.750056  1
  Zr  Zr144  1  0.678237  0.055819  0.083716  1
  Zr  Zr145  1  0.678237  0.055819  0.416395  1
  Zr  Zr146  1  0.677863  0.055575  0.750056  1
  Zr  Zr147  1  0.510836  0.222367  0.083372  1
  Zr  Zr148  1  0.510836  0.222367  0.416739  1
  Zr  Zr149  1  0.511124  0.222180  0.750056  1
  Zr  Zr150  1  0.344438  0.389090  0.083306  1
  Zr  Zr151  1  0.344438  0.389090  0.416805  1
  Zr  Zr152  1  0.344492  0.388944  0.750056  1
  Zr  Zr153  1  0.177822  0.555524  0.083358  1
  Zr  Zr154  1  0.177822  0.555524  0.416753  1
  Zr  Zr155  1  0.177781  0.555694  0.750056  1
  Zr  Zr156  1  0.011141  0.721877  0.083359  1
  Zr  Zr157  1  0.011141  0.721877  0.416752  1
  Zr  Zr158  1  0.010995  0.722146  0.750056  1
  Zr  Zr159  1  0.844792  0.889209  0.083727  1
  Zr  Zr160  1  0.844792  0.889209  0.416385  1
  Zr  Zr161  1  0.844454  0.888954  0.750056  1
  Zr  Zr162  1  0.878450  0.056013  0.084979  1
  Zr  Zr163  1  0.878450  0.056013  0.415133  1
  Zr  Zr164  1  0.877894  0.055620  0.750056  1
  Zr  Zr165  1  0.709123  0.223164  0.081791  1
  Zr  Zr166  1  0.709123  0.223164  0.418321  1
  Zr  Zr167  1  0.711233  0.222208  0.750056  1
  Zr  Zr168  1  0.544180  0.389198  0.083357  1
  Zr  Zr169  1  0.544180  0.389198  0.416754  1
  Zr  Zr170  1  0.544452  0.389083  0.750056  1
  Zr  Zr171  1  0.377849  0.555689  0.083411  1
  Zr  Zr172  1  0.377849  0.555689  0.416700  1
  Zr  Zr173  1  0.377834  0.555670  0.750056  1
  Zr  Zr174  1  0.211345  0.721978  0.083373  1
  Zr  Zr175  1  0.211345  0.721978  0.416738  1
  Zr  Zr176  1  0.211285  0.722249  0.750056  1
  Zr  Zr177  1  0.045196  0.887044  0.081788  1
  Zr  Zr178  1  0.045196  0.887044  0.418323  1
  Zr  Zr179  1  0.044431  0.888964  0.750056  1
