# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.15823089
_cell_length_b   17.99288883
_cell_length_c   15.49391169
_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   4203.94299068
_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  0.955780  0.111459  0.416175  1
  Zr  Zr2  1  0.955780  0.111459  0.751075  1
  Zr  Zr3  1  0.790797  0.276080  0.083625  1
  Zr  Zr4  1  0.789647  0.277828  0.416428  1
  Zr  Zr5  1  0.789647  0.277828  0.750822  1
  Zr  Zr6  1  0.622676  0.444563  0.083625  1
  Zr  Zr7  1  0.622736  0.444658  0.416789  1
  Zr  Zr8  1  0.622736  0.444658  0.750461  1
  Zr  Zr9  1  0.455810  0.611547  0.083625  1
  Zr  Zr10  1  0.455827  0.611553  0.416896  1
  Zr  Zr11  1  0.455827  0.611553  0.750354  1
  Zr  Zr12  1  0.288811  0.778406  0.083625  1
  Zr  Zr13  1  0.288936  0.778433  0.416784  1
  Zr  Zr14  1  0.288936  0.778433  0.750466  1
  Zr  Zr15  1  0.120316  0.946565  0.083625  1
  Zr  Zr16  1  0.122164  0.945298  0.416425  1
  Zr  Zr17  1  0.122164  0.945298  0.750825  1
  Zr  Zr18  1  0.153418  0.111764  0.083625  1
  Zr  Zr19  1  0.155397  0.111272  0.416427  1
  Zr  Zr20  1  0.155397  0.111272  0.750823  1
  Zr  Zr21  1  0.989087  0.276039  0.083625  1
  Zr  Zr22  1  0.988838  0.277796  0.416430  1
  Zr  Zr23  1  0.988838  0.277796  0.750820  1
  Zr  Zr24  1  0.822941  0.443590  0.083625  1
  Zr  Zr25  1  0.822569  0.444519  0.416611  1
  Zr  Zr26  1  0.822569  0.444519  0.750639  1
  Zr  Zr27  1  0.655967  0.611343  0.083625  1
  Zr  Zr28  1  0.655865  0.611466  0.416873  1
  Zr  Zr29  1  0.655865  0.611466  0.750377  1
  Zr  Zr30  1  0.488901  0.778425  0.083625  1
  Zr  Zr31  1  0.489040  0.778294  0.416870  1
  Zr  Zr32  1  0.489040  0.778294  0.750380  1
  Zr  Zr33  1  0.321154  0.945462  0.083625  1
  Zr  Zr34  1  0.322134  0.944988  0.416605  1
  Zr  Zr35  1  0.322134  0.944988  0.750645  1
  Zr  Zr36  1  0.355567  0.111535  0.083625  1
  Zr  Zr37  1  0.355642  0.111384  0.416772  1
  Zr  Zr38  1  0.355642  0.111384  0.750478  1
  Zr  Zr39  1  0.188556  0.277671  0.083625  1
  Zr  Zr40  1  0.189032  0.278028  0.417109  1
  Zr  Zr41  1  0.189032  0.278028  0.750141  1
  Zr  Zr42  1  0.022454  0.444499  0.083625  1
  Zr  Zr43  1  0.022300  0.444593  0.416800  1
  Zr  Zr44  1  0.022300  0.444593  0.750450  1
  Zr  Zr45  1  0.855784  0.611296  0.083625  1
  Zr  Zr46  1  0.855744  0.611472  0.416865  1
  Zr  Zr47  1  0.855744  0.611472  0.750385  1
  Zr  Zr48  1  0.689189  0.778410  0.083625  1
  Zr  Zr49  1  0.689129  0.778289  0.416867  1
  Zr  Zr50  1  0.689129  0.778289  0.750383  1
  Zr  Zr51  1  0.522396  0.944992  0.083625  1
  Zr  Zr52  1  0.522435  0.944883  0.416835  1
  Zr  Zr53  1  0.522435  0.944883  0.750415  1
  Zr  Zr54  1  0.555964  0.111552  0.083625  1
  Zr  Zr55  1  0.556005  0.111400  0.416771  1
  Zr  Zr56  1  0.556005  0.111400  0.750479  1
  Zr  Zr57  1  0.389136  0.278105  0.083625  1
  Zr  Zr58  1  0.389156  0.278057  0.416969  1
  Zr  Zr59  1  0.389156  0.278057  0.750281  1
  Zr  Zr60  1  0.222407  0.444649  0.083625  1
  Zr  Zr61  1  0.222394  0.444771  0.416971  1
  Zr  Zr62  1  0.222394  0.444771  0.750279  1
  Zr  Zr63  1  0.055732  0.611531  0.083625  1
  Zr  Zr64  1  0.055673  0.611467  0.416934  1
  Zr  Zr65  1  0.055673  0.611467  0.750316  1
  Zr  Zr66  1  0.889199  0.778343  0.083625  1
  Zr  Zr67  1  0.889055  0.778408  0.416781  1
  Zr  Zr68  1  0.889055  0.778408  0.750469  1
  Zr  Zr69  1  0.723237  0.945470  0.083625  1
  Zr  Zr70  1  0.722630  0.944999  0.416604  1
  Zr  Zr71  1  0.722630  0.944999  0.750646  1
  Zr  Zr72  1  0.757908  0.111794  0.083625  1
  Zr  Zr73  1  0.756315  0.111301  0.416425  1
  Zr  Zr74  1  0.756315  0.111301  0.750825  1
  Zr  Zr75  1  0.590034  0.277719  0.083625  1
  Zr  Zr76  1  0.589279  0.278070  0.417105  1
  Zr  Zr77  1  0.589279  0.278070  0.750145  1
  Zr  Zr78  1  0.422583  0.444698  0.083625  1
  Zr  Zr79  1  0.422525  0.444806  0.416965  1
  Zr  Zr80  1  0.422525  0.444806  0.750285  1
  Zr  Zr81  1  0.255642  0.611597  0.083625  1
  Zr  Zr82  1  0.255749  0.611553  0.416960  1
  Zr  Zr83  1  0.255749  0.611553  0.750290  1
  Zr  Zr84  1  0.088732  0.778992  0.083625  1
  Zr  Zr85  1  0.089022  0.778278  0.417095  1
  Zr  Zr86  1  0.089022  0.778278  0.750155  1
  Zr  Zr87  1  0.923145  0.946561  0.083625  1
  Zr  Zr88  1  0.922313  0.945305  0.416425  1
  Zr  Zr89  1  0.922313  0.945305  0.750825  1
  Zr  Zr90  1  0.075947  0.056849  0.247441  1
  Zr  Zr91  1  0.077786  0.056012  0.583625  1
  Zr  Zr92  1  0.075947  0.056849  0.919809  1
  Zr  Zr93  1  0.912088  0.220674  0.247437  1
  Zr  Zr94  1  0.911415  0.222362  0.583625  1
  Zr  Zr95  1  0.912088  0.220674  0.919813  1
  Zr  Zr96  1  0.745367  0.388187  0.249707  1
  Zr  Zr97  1  0.744874  0.388995  0.583625  1
  Zr  Zr98  1  0.745367  0.388187  0.917543  1
  Zr  Zr99  1  0.578220  0.555772  0.250220  1
  Zr  Zr100  1  0.578113  0.555873  0.583625  1
  Zr  Zr101  1  0.578220  0.555772  0.917030  1
  Zr  Zr102  1  0.411144  0.722867  0.250218  1
  Zr  Zr103  1  0.411252  0.722747  0.583625  1
  Zr  Zr104  1  0.411144  0.722867  0.917032  1
  Zr  Zr105  1  0.243553  0.890050  0.249698  1
  Zr  Zr106  1  0.244406  0.889498  0.583625  1
  Zr  Zr107  1  0.243553  0.890050  0.917552  1
  Zr  Zr108  1  0.276856  0.056261  0.249702  1
  Zr  Zr109  1  0.277741  0.055993  0.583625  1
  Zr  Zr110  1  0.276856  0.056261  0.917548  1
  Zr  Zr111  1  0.111553  0.222705  0.250702  1
  Zr  Zr112  1  0.111137  0.222416  0.583625  1
  Zr  Zr113  1  0.111553  0.222705  0.916548  1
  Zr  Zr114  1  0.944824  0.388134  0.249705  1
  Zr  Zr115  1  0.944669  0.388959  0.583625  1
  Zr  Zr116  1  0.944824  0.388134  0.917545  1
  Zr  Zr117  1  0.778170  0.555539  0.250115  1
  Zr  Zr118  1  0.778083  0.555740  0.583625  1
  Zr  Zr119  1  0.778170  0.555539  0.917135  1
  Zr  Zr120  1  0.611347  0.722696  0.250189  1
  Zr  Zr121  1  0.611341  0.722667  0.583625  1
  Zr  Zr122  1  0.611347  0.722696  0.917061  1
  Zr  Zr123  1  0.444294  0.889575  0.250092  1
  Zr  Zr124  1  0.444491  0.889437  0.583625  1
  Zr  Zr125  1  0.444294  0.889575  0.917158  1
  Zr  Zr126  1  0.477984  0.056010  0.250189  1
  Zr  Zr127  1  0.477997  0.055968  0.583625  1
  Zr  Zr128  1  0.477984  0.056010  0.917061  1
  Zr  Zr129  1  0.311334  0.222579  0.250249  1
  Zr  Zr130  1  0.311315  0.222483  0.583625  1
  Zr  Zr131  1  0.311334  0.222579  0.917001  1
  Zr  Zr132  1  0.144650  0.389199  0.250259  1
  Zr  Zr133  1  0.144554  0.389195  0.583625  1
  Zr  Zr134  1  0.144650  0.389199  0.916991  1
  Zr  Zr135  1  0.977938  0.555623  0.250228  1
  Zr  Zr136  1  0.977943  0.555798  0.583625  1
  Zr  Zr137  1  0.977938  0.555623  0.917022  1
  Zr  Zr138  1  0.811389  0.722730  0.250196  1
  Zr  Zr139  1  0.811348  0.722658  0.583625  1
  Zr  Zr140  1  0.811389  0.722730  0.917054  1
  Zr  Zr141  1  0.644842  0.889552  0.250092  1
  Zr  Zr142  1  0.644742  0.889421  0.583625  1
  Zr  Zr143  1  0.644842  0.889552  0.917158  1
  Zr  Zr144  1  0.678893  0.056261  0.249700  1
  Zr  Zr145  1  0.678219  0.055994  0.583625  1
  Zr  Zr146  1  0.678893  0.056261  0.917550  1
  Zr  Zr147  1  0.511362  0.222595  0.250248  1
  Zr  Zr148  1  0.511456  0.222496  0.583625  1
  Zr  Zr149  1  0.511362  0.222595  0.917002  1
  Zr  Zr150  1  0.344681  0.389263  0.250310  1
  Zr  Zr151  1  0.344688  0.389241  0.583625  1
  Zr  Zr152  1  0.344681  0.389263  0.916940  1
  Zr  Zr153  1  0.177970  0.555914  0.250290  1
  Zr  Zr154  1  0.177955  0.555937  0.583625  1
  Zr  Zr155  1  0.177970  0.555914  0.916960  1
  Zr  Zr156  1  0.011291  0.722534  0.250241  1
  Zr  Zr157  1  0.011224  0.722671  0.583625  1
  Zr  Zr158  1  0.011291  0.722534  0.917009  1
  Zr  Zr159  1  0.845158  0.889999  0.249694  1
  Zr  Zr160  1  0.844745  0.889463  0.583625  1
  Zr  Zr161  1  0.845158  0.889999  0.917556  1
  Zr  Zr162  1  0.879296  0.056846  0.247441  1
  Zr  Zr163  1  0.878129  0.056013  0.583625  1
  Zr  Zr164  1  0.879296  0.056846  0.919809  1
  Zr  Zr165  1  0.711009  0.222735  0.250700  1
  Zr  Zr166  1  0.711660  0.222439  0.583625  1
  Zr  Zr167  1  0.711009  0.222735  0.916550  1
  Zr  Zr168  1  0.544719  0.389264  0.250251  1
  Zr  Zr169  1  0.544827  0.389237  0.583625  1
  Zr  Zr170  1  0.544719  0.389264  0.916999  1
  Zr  Zr171  1  0.378031  0.555981  0.250270  1
  Zr  Zr172  1  0.378037  0.555980  0.583625  1
  Zr  Zr173  1  0.378031  0.555981  0.916980  1
  Zr  Zr174  1  0.211305  0.722640  0.250242  1
  Zr  Zr175  1  0.211303  0.722741  0.583625  1
  Zr  Zr176  1  0.211305  0.722640  0.917008  1
  Zr  Zr177  1  0.044768  0.888944  0.250696  1
  Zr  Zr178  1  0.044536  0.889541  0.583625  1
  Zr  Zr179  1  0.044768  0.888944  0.916554  1
