# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.85473375
_cell_length_b   16.33934964
_cell_length_c   46.42821497
_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   8970.24913282
_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  0.195859  0.412128  0.295750  1
  Zr  Zr2  1  0.695103  0.410946  0.295144  1
  Zr  Zr3  1  0.330796  0.679776  0.336560  1
  Zr  Zr4  1  0.763157  0.044811  0.315649  1
  Zr  Zr5  1  0.829858  0.680558  0.337691  1
  Zr  Zr6  1  0.261966  0.044196  0.315536  1
  Zr  Zr7  1  0.729004  0.227618  0.305348  1
  Zr  Zr8  1  0.229746  0.229104  0.305278  1
  Zr  Zr9  1  0.157852  0.591772  0.287357  1
  Zr  Zr10  1  0.295399  0.859424  0.325172  1
  Zr  Zr11  1  0.664123  0.591816  0.287345  1
  Zr  Zr12  1  0.794263  0.859444  0.325199  1
  Zr  Zr13  1  0.979289  0.227555  0.305435  1
  Zr  Zr14  1  0.478662  0.227595  0.305407  1
  Zr  Zr15  1  0.111914  0.498651  0.347728  1
  Zr  Zr16  1  0.547042  0.863846  0.326151  1
  Zr  Zr17  1  0.912138  0.594102  0.286591  1
  Zr  Zr18  1  0.044981  0.859748  0.325227  1
  Zr  Zr19  1  0.946168  0.410928  0.295159  1
  Zr  Zr20  1  0.446610  0.412207  0.295733  1
  Zr  Zr21  1  0.080782  0.680545  0.337694  1
  Zr  Zr22  1  0.511999  0.044823  0.315628  1
  Zr  Zr23  1  0.579105  0.679794  0.336567  1
  Zr  Zr24  1  0.012570  0.044189  0.315557  1
  Zr  Zr25  1  0.898252  0.316640  0.357215  1
  Zr  Zr26  1  0.398784  0.318120  0.357077  1
  Zr  Zr27  1  0.034225  0.589292  0.399944  1
  Zr  Zr28  1  0.465825  0.952728  0.377585  1
  Zr  Zr29  1  0.534312  0.589131  0.399275  1
  Zr  Zr30  1  0.966099  0.952201  0.377261  1
  Zr  Zr31  1  0.432090  0.135115  0.367329  1
  Zr  Zr32  1  0.932964  0.135078  0.367364  1
  Zr  Zr33  1  0.864858  0.499636  0.346944  1
  Zr  Zr34  1  1.000657  0.771562  0.388788  1
  Zr  Zr35  1  0.365378  0.500688  0.346212  1
  Zr  Zr36  1  0.500389  0.770953  0.388291  1
  Zr  Zr37  1  0.682268  0.134579  0.367320  1
  Zr  Zr38  1  0.182610  0.135248  0.367175  1
  Zr  Zr39  1  0.818445  0.407177  0.409603  1
  Zr  Zr40  1  0.250959  0.771407  0.388657  1
  Zr  Zr41  1  0.616826  0.498675  0.347706  1
  Zr  Zr42  1  0.750253  0.771428  0.388680  1
  Zr  Zr43  1  0.648434  0.316655  0.357195  1
  Zr  Zr44  1  0.149341  0.318087  0.357100  1
  Zr  Zr45  1  0.784795  0.589302  0.399928  1
  Zr  Zr46  1  0.215971  0.952200  0.377231  1
  Zr  Zr47  1  0.284564  0.589126  0.399288  1
  Zr  Zr48  1  0.716772  0.952726  0.377616  1
  Zr  Zr49  1  0.602373  0.225060  0.419789  1
  Zr  Zr50  1  0.102629  0.225404  0.419731  1
  Zr  Zr51  1  0.738824  0.497990  0.462060  1
  Zr  Zr52  1  0.170758  0.861794  0.440611  1
  Zr  Zr53  1  0.238711  0.498158  0.461917  1
  Zr  Zr54  1  0.670419  0.861676  0.440657  1
  Zr  Zr55  1  0.136350  0.043144  0.429781  1
  Zr  Zr56  1  0.636346  0.043176  0.430018  1
  Zr  Zr57  1  0.568532  0.407031  0.409813  1
  Zr  Zr58  1  0.704601  0.680145  0.451526  1
  Zr  Zr59  1  0.068164  0.407010  0.409852  1
  Zr  Zr60  1  0.204933  0.680110  0.451527  1
  Zr  Zr61  1  0.386170  0.043163  0.429890  1
  Zr  Zr62  1  0.886508  0.043127  0.429953  1
  Zr  Zr63  1  0.522559  0.315893  0.472138  1
  Zr  Zr64  1  0.954831  0.680345  0.451705  1
  Zr  Zr65  1  0.318614  0.407581  0.409584  1
  Zr  Zr66  1  0.454768  0.680040  0.451320  1
  Zr  Zr67  1  0.352401  0.225448  0.419704  1
  Zr  Zr68  1  0.852284  0.225019  0.419815  1
  Zr  Zr69  1  0.488769  0.498157  0.461876  1
  Zr  Zr70  1  0.920479  0.861822  0.440660  1
  Zr  Zr71  1  0.988533  0.497991  0.462102  1
  Zr  Zr72  1  0.420754  0.861648  0.440608  1
  Zr  Zr73  1  0.306444  0.133804  0.482205  1
  Zr  Zr74  1  0.806440  0.133680  0.482335  1
  Zr  Zr75  1  0.442819  0.406834  0.524420  1
  Zr  Zr76  1  0.874647  0.770550  0.503656  1
  Zr  Zr77  1  0.942833  0.406704  0.524547  1
  Zr  Zr78  1  0.374883  0.770356  0.503512  1
  Zr  Zr79  1  0.840517  0.951992  0.492845  1
  Zr  Zr80  1  0.340604  0.951967  0.492690  1
  Zr  Zr81  1  0.272623  0.316040  0.472093  1
  Zr  Zr82  1  0.408933  0.588800  0.514150  1
  Zr  Zr83  1  0.772575  0.315802  0.472143  1
  Zr  Zr84  1  0.908889  0.588817  0.514325  1
  Zr  Zr85  1  0.090557  0.951978  0.492720  1
  Zr  Zr86  1  0.590551  0.951952  0.492798  1
  Zr  Zr87  1  0.226714  0.224594  0.534584  1
  Zr  Zr88  1  0.658899  0.588789  0.514190  1
  Zr  Zr89  1  0.022573  0.315819  0.472187  1
  Zr  Zr90  1  0.158907  0.588793  0.514274  1
  Zr  Zr91  1  0.056560  0.133708  0.482252  1
  Zr  Zr92  1  0.556454  0.133777  0.482287  1
  Zr  Zr93  1  0.192835  0.406809  0.524488  1
  Zr  Zr94  1  0.624756  0.770445  0.503575  1
  Zr  Zr95  1  0.692943  0.406728  0.524479  1
  Zr  Zr96  1  0.124777  0.770461  0.503593  1
  Zr  Zr97  1  0.010743  0.042344  0.544945  1
  Zr  Zr98  1  0.510623  0.042511  0.544825  1
  Zr  Zr99  1  0.146906  0.315203  0.586976  1
  Zr  Zr100  1  0.579095  0.679288  0.566467  1
  Zr  Zr101  1  0.647151  0.315495  0.586961  1
  Zr  Zr102  1  0.078841  0.679250  0.566554  1
  Zr  Zr103  1  0.544862  0.860590  0.555651  1
  Zr  Zr104  1  0.044502  0.860635  0.555661  1
  Zr  Zr105  1  0.976735  0.224516  0.534572  1
  Zr  Zr106  1  0.113020  0.497445  0.576952  1
  Zr  Zr107  1  0.476781  0.224764  0.534543  1
  Zr  Zr108  1  0.612981  0.497329  0.576735  1
  Zr  Zr109  1  0.794738  0.860828  0.555814  1
  Zr  Zr110  1  0.294704  0.860552  0.555486  1
  Zr  Zr111  1  0.930985  0.133449  0.596771  1
  Zr  Zr112  1  0.362805  0.497395  0.576826  1
  Zr  Zr113  1  0.726719  0.224520  0.534647  1
  Zr  Zr114  1  0.863182  0.497350  0.576900  1
  Zr  Zr115  1  0.760424  0.042341  0.544991  1
  Zr  Zr116  1  0.260687  0.042511  0.544780  1
  Zr  Zr117  1  0.896825  0.315155  0.587010  1
  Zr  Zr118  1  0.329121  0.679221  0.566494  1
  Zr  Zr119  1  0.396900  0.315544  0.586927  1
  Zr  Zr120  1  0.828854  0.679318  0.566526  1
  Zr  Zr121  1  0.714595  0.951277  0.607907  1
  Zr  Zr122  1  0.214579  0.951135  0.607239  1
  Zr  Zr123  1  0.850227  0.222381  0.649641  1
  Zr  Zr124  1  0.282738  0.588146  0.629479  1
  Zr  Zr125  1  0.350542  0.223708  0.649577  1
  Zr  Zr126  1  0.782945  0.587493  0.629154  1
  Zr  Zr127  1  0.249005  0.769619  0.618579  1
  Zr  Zr128  1  0.749196  0.770069  0.618977  1
  Zr  Zr129  1  0.680691  0.133233  0.597072  1
  Zr  Zr130  1  0.817273  0.405460  0.639525  1
  Zr  Zr131  1  0.181034  0.133259  0.597026  1
  Zr  Zr132  1  0.316396  0.405503  0.639482  1
  Zr  Zr133  1  0.499579  0.769956  0.618879  1
  Zr  Zr134  1  0.998751  0.769984  0.618912  1
  Zr  Zr135  1  0.632091  0.040966  0.659851  1
  Zr  Zr136  1  0.066629  0.405071  0.639439  1
  Zr  Zr137  1  0.431142  0.133836  0.596796  1
  Zr  Zr138  1  0.566841  0.405483  0.639368  1
  Zr  Zr139  1  0.465001  0.951127  0.607251  1
  Zr  Zr140  1  0.965096  0.951291  0.607893  1
  Zr  Zr141  1  0.601277  0.223671  0.649605  1
  Zr  Zr142  1  0.033677  0.588144  0.629516  1
  Zr  Zr143  1  0.100305  0.222402  0.649617  1
  Zr  Zr144  1  0.532822  0.587495  0.629118  1
  Zr  Zr145  1  0.421154  0.861272  0.670439  1
  Zr  Zr146  1  0.919003  0.862180  0.671089  1
  Zr  Zr147  1  0.553404  0.128513  0.710985  1
  Zr  Zr148  1  0.987297  0.495765  0.691245  1
  Zr  Zr149  1  0.052371  0.128940  0.710109  1
  Zr  Zr150  1  0.486137  0.494922  0.691153  1
  Zr  Zr151  1  0.951939  0.677681  0.680885  1
  Zr  Zr152  1  0.453625  0.677652  0.680851  1
  Zr  Zr153  1  0.385577  0.043048  0.658346  1
  Zr  Zr154  1  0.520183  0.312535  0.701390  1
  Zr  Zr155  1  0.885056  0.042000  0.658951  1
  Zr  Zr156  1  0.019822  0.311819  0.701393  1
  Zr  Zr157  1  0.205044  0.682172  0.681874  1
  Zr  Zr158  1  0.702925  0.677974  0.680855  1
  Zr  Zr159  1  0.339952  0.951886  0.718530  1
  Zr  Zr160  1  0.769794  0.311362  0.701519  1
  Zr  Zr161  1  0.137001  0.041005  0.659822  1
  Zr  Zr162  1  0.269409  0.311411  0.701485  1
  Zr  Zr163  1  0.168173  0.861304  0.670454  1
  Zr  Zr164  1  0.671174  0.862156  0.671085  1
  Zr  Zr165  1  0.303090  0.128594  0.710963  1
  Zr  Zr166  1  0.736602  0.494917  0.691179  1
  Zr  Zr167  1  0.804538  0.128903  0.710126  1
  Zr  Zr168  1  0.236288  0.495774  0.691219  1
