# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.94675230
_cell_length_b   16.87848368
_cell_length_c   46.72448713
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.20240802
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr198
_cell_volume   10472.5608082
_cell_formula_units_Z   198
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  0.298774  0.712839  0.290535  1
  Zr  Zr2  1  0.632108  0.379506  0.290535  1
  Zr  Zr3  1  0.520149  0.691583  0.315147  1
  Zr  Zr4  1  0.909428  0.701284  0.302097  1
  Zr  Zr5  1  0.242761  0.367950  0.302097  1
  Zr  Zr6  1  0.576095  0.034617  0.302097  1
  Zr  Zr7  1  0.965441  0.046173  0.290535  1
  Zr  Zr8  1  0.853483  0.358249  0.315147  1
  Zr  Zr9  1  0.186816  0.024916  0.315147  1
  Zr  Zr10  1  0.221739  0.554738  0.283295  1
  Zr  Zr11  1  0.555072  0.221404  0.283295  1
  Zr  Zr12  1  0.437467  0.531442  0.306870  1
  Zr  Zr13  1  0.824072  0.543290  0.296102  1
  Zr  Zr14  1  0.157406  0.209957  0.296102  1
  Zr  Zr15  1  0.490739  0.876624  0.296102  1
  Zr  Zr16  1  0.888405  0.888071  0.283295  1
  Zr  Zr17  1  0.770800  0.198109  0.306870  1
  Zr  Zr18  1  0.104134  0.864775  0.306870  1
  Zr  Zr19  1  0.121909  0.686152  0.329113  1
  Zr  Zr20  1  0.455243  0.352818  0.329113  1
  Zr  Zr21  1  0.340624  0.663168  0.355285  1
  Zr  Zr22  1  0.731656  0.675836  0.342565  1
  Zr  Zr23  1  0.064990  0.342503  0.342565  1
  Zr  Zr24  1  0.398323  0.009170  0.342565  1
  Zr  Zr25  1  0.788576  0.019485  0.329113  1
  Zr  Zr26  1  0.673957  0.329834  0.355285  1
  Zr  Zr27  1  0.007291  0.996501  0.355285  1
  Zr  Zr28  1  0.044117  0.520818  0.319570  1
  Zr  Zr29  1  0.377451  0.187484  0.319570  1
  Zr  Zr30  1  0.260971  0.505406  0.347566  1
  Zr  Zr31  1  0.654924  0.511907  0.334608  1
  Zr  Zr32  1  0.988257  0.178574  0.334608  1
  Zr  Zr33  1  0.321590  0.845240  0.334608  1
  Zr  Zr34  1  0.710784  0.854151  0.319570  1
  Zr  Zr35  1  0.594304  0.172073  0.347566  1
  Zr  Zr36  1  0.927637  0.838739  0.347566  1
  Zr  Zr37  1  0.948343  0.654367  0.368668  1
  Zr  Zr38  1  0.281676  0.321034  0.368668  1
  Zr  Zr39  1  0.165000  0.636237  0.396348  1
  Zr  Zr40  1  0.556873  0.645528  0.382536  1
  Zr  Zr41  1  0.890207  0.312195  0.382536  1
  Zr  Zr42  1  0.223540  0.978861  0.382536  1
  Zr  Zr43  1  0.615009  0.987700  0.368668  1
  Zr  Zr44  1  0.498333  0.302904  0.396348  1
  Zr  Zr45  1  0.831667  0.969570  0.396348  1
  Zr  Zr46  1  0.871345  0.495614  0.361102  1
  Zr  Zr47  1  0.204679  0.162280  0.361102  1
  Zr  Zr48  1  0.090483  0.475318  0.387492  1
  Zr  Zr49  1  0.482535  0.484322  0.373969  1
  Zr  Zr50  1  0.815869  0.150989  0.373969  1
  Zr  Zr51  1  0.149202  0.817656  0.373969  1
  Zr  Zr52  1  0.538012  0.828947  0.361102  1
  Zr  Zr53  1  0.423816  0.141984  0.387492  1
  Zr  Zr54  1  0.757150  0.808651  0.387492  1
  Zr  Zr55  1  0.773694  0.626539  0.409662  1
  Zr  Zr56  1  0.107027  0.293206  0.409662  1
  Zr  Zr57  1  0.990822  0.607487  0.436074  1
  Zr  Zr58  1  0.382523  0.616600  0.422667  1
  Zr  Zr59  1  0.715856  0.283267  0.422667  1
  Zr  Zr60  1  0.049190  0.949933  0.422667  1
  Zr  Zr61  1  0.440361  0.959873  0.409662  1
  Zr  Zr62  1  0.324156  0.274154  0.436074  1
  Zr  Zr63  1  0.657489  0.940821  0.436074  1
  Zr  Zr64  1  0.699475  0.465351  0.401197  1
  Zr  Zr65  1  0.032809  0.132017  0.401197  1
  Zr  Zr66  1  0.917042  0.446818  0.427605  1
  Zr  Zr67  1  0.308172  0.456215  0.413993  1
  Zr  Zr68  1  0.641506  0.122882  0.413993  1
  Zr  Zr69  1  0.974839  0.789548  0.413993  1
  Zr  Zr70  1  0.366142  0.798684  0.401197  1
  Zr  Zr71  1  0.250376  0.113484  0.427605  1
  Zr  Zr72  1  0.583709  0.780151  0.427605  1
  Zr  Zr73  1  0.599482  0.597979  0.449592  1
  Zr  Zr74  1  0.932815  0.264646  0.449592  1
  Zr  Zr75  1  0.817056  0.578853  0.476331  1
  Zr  Zr76  1  0.208532  0.588257  0.462922  1
  Zr  Zr77  1  0.541865  0.254924  0.462922  1
  Zr  Zr78  1  0.875198  0.921591  0.462922  1
  Zr  Zr79  1  0.266148  0.931312  0.449592  1
  Zr  Zr80  1  0.150389  0.245519  0.476331  1
  Zr  Zr81  1  0.483723  0.912186  0.476331  1
  Zr  Zr82  1  0.525610  0.437383  0.440985  1
  Zr  Zr83  1  0.858943  0.104050  0.440985  1
  Zr  Zr84  1  0.743125  0.418353  0.467721  1
  Zr  Zr85  1  0.134444  0.428068  0.454333  1
  Zr  Zr86  1  0.467777  0.094735  0.454333  1
  Zr  Zr87  1  0.801111  0.761401  0.454333  1
  Zr  Zr88  1  0.192276  0.770716  0.440985  1
  Zr  Zr89  1  0.076458  0.085020  0.467721  1
  Zr  Zr90  1  0.409791  0.751687  0.467721  1
  Zr  Zr91  1  0.425828  0.569409  0.489654  1
  Zr  Zr92  1  0.759161  0.236075  0.489654  1
  Zr  Zr93  1  0.643129  0.550511  0.516490  1
  Zr  Zr94  1  0.034438  0.559976  0.503012  1
  Zr  Zr95  1  0.367772  0.226642  0.503012  1
  Zr  Zr96  1  0.701105  0.893309  0.503012  1
  Zr  Zr97  1  0.092495  0.902742  0.489654  1
  Zr  Zr98  1  0.976462  0.217178  0.516490  1
  Zr  Zr99  1  0.309795  0.883844  0.516490  1
  Zr  Zr100  1  0.352018  0.408778  0.480916  1
  Zr  Zr101  1  0.685352  0.075444  0.480916  1
  Zr  Zr102  1  0.569319  0.389880  0.507752  1
  Zr  Zr103  1  0.960709  0.399313  0.494394  1
  Zr  Zr104  1  0.294042  0.065980  0.494394  1
  Zr  Zr105  1  0.627376  0.732647  0.494394  1
  Zr  Zr106  1  0.018685  0.742111  0.480916  1
  Zr  Zr107  1  0.902652  0.056547  0.507752  1
  Zr  Zr108  1  0.235986  0.723214  0.507752  1
  Zr  Zr109  1  0.252022  0.540936  0.529685  1
  Zr  Zr110  1  0.585356  0.207602  0.529685  1
  Zr  Zr111  1  0.469538  0.521906  0.556421  1
  Zr  Zr112  1  0.860703  0.531221  0.543074  1
  Zr  Zr113  1  0.194036  0.197888  0.543074  1
  Zr  Zr114  1  0.527370  0.864554  0.543074  1
  Zr  Zr115  1  0.918689  0.874269  0.529685  1
  Zr  Zr116  1  0.802871  0.188573  0.556421  1
  Zr  Zr117  1  0.136204  0.855239  0.556421  1
  Zr  Zr118  1  0.178091  0.380436  0.521075  1
  Zr  Zr119  1  0.511424  0.047103  0.521075  1
  Zr  Zr120  1  0.395665  0.361310  0.547814  1
  Zr  Zr121  1  0.786615  0.371032  0.534485  1
  Zr  Zr122  1  0.119949  0.037698  0.534485  1
  Zr  Zr123  1  0.453282  0.704365  0.534485  1
  Zr  Zr124  1  0.844758  0.713770  0.521075  1
  Zr  Zr125  1  0.728999  0.027977  0.547814  1
  Zr  Zr126  1  0.062332  0.694643  0.547814  1
  Zr  Zr127  1  0.078105  0.512471  0.569802  1
  Zr  Zr128  1  0.411438  0.179138  0.569802  1
  Zr  Zr129  1  0.295672  0.493938  0.596209  1
  Zr  Zr130  1  0.686975  0.503074  0.583413  1
  Zr  Zr131  1  0.020308  0.169741  0.583413  1
  Zr  Zr132  1  0.353641  0.836407  0.583413  1
  Zr  Zr133  1  0.744772  0.845805  0.569802  1
  Zr  Zr134  1  0.629005  0.160605  0.596209  1
  Zr  Zr135  1  0.962338  0.827272  0.596209  1
  Zr  Zr136  1  0.004325  0.351802  0.561332  1
  Zr  Zr137  1  0.337658  0.018468  0.561332  1
  Zr  Zr138  1  0.221453  0.332749  0.587745  1
  Zr  Zr139  1  0.612624  0.342689  0.574739  1
  Zr  Zr140  1  0.945958  0.009356  0.574739  1
  Zr  Zr141  1  0.279291  0.676022  0.574739  1
  Zr  Zr142  1  0.670992  0.685135  0.561332  1
  Zr  Zr143  1  0.554786  0.999416  0.587745  1
  Zr  Zr144  1  0.888120  0.666083  0.587745  1
  Zr  Zr145  1  0.904664  0.483971  0.609914  1
  Zr  Zr146  1  0.237998  0.150638  0.609914  1
  Zr  Zr147  1  0.123802  0.463675  0.636305  1
  Zr  Zr148  1  0.512612  0.474967  0.623437  1
  Zr  Zr149  1  0.845945  0.141633  0.623437  1
  Zr  Zr150  1  0.179278  0.808300  0.623437  1
  Zr  Zr151  1  0.571331  0.817305  0.609914  1
  Zr  Zr152  1  0.457135  0.130342  0.636305  1
  Zr  Zr153  1  0.790468  0.797009  0.636305  1
  Zr  Zr154  1  0.830147  0.323052  0.601059  1
  Zr  Zr155  1  0.163480  0.989718  0.601059  1
  Zr  Zr156  1  0.046804  0.304922  0.628739  1
  Zr  Zr157  1  0.438274  0.313761  0.614871  1
  Zr  Zr158  1  0.771607  0.980428  0.614871  1
  Zr  Zr159  1  0.104940  0.647094  0.614871  1
  Zr  Zr160  1  0.496814  0.656385  0.601059  1
  Zr  Zr161  1  0.380138  0.971589  0.628739  1
  Zr  Zr162  1  0.713471  0.638255  0.628739  1
  Zr  Zr163  1  0.734177  0.453883  0.649840  1
  Zr  Zr164  1  0.067510  0.120550  0.649840  1
  Zr  Zr165  1  0.951030  0.438471  0.677837  1
  Zr  Zr166  1  0.340223  0.447382  0.662799  1
  Zr  Zr167  1  0.673557  0.114049  0.662799  1
  Zr  Zr168  1  0.006890  0.780715  0.662799  1
  Zr  Zr169  1  0.400843  0.787216  0.649840  1
  Zr  Zr170  1  0.284363  0.105138  0.677837  1
  Zr  Zr171  1  0.617696  0.771805  0.677837  1
  Zr  Zr172  1  0.654523  0.296121  0.642121  1
  Zr  Zr173  1  0.987856  0.962788  0.642121  1
  Zr  Zr174  1  0.873238  0.273137  0.668293  1
  Zr  Zr175  1  0.263491  0.283453  0.654842  1
  Zr  Zr176  1  0.596824  0.950119  0.654842  1
  Zr  Zr177  1  0.930157  0.616786  0.654842  1
  Zr  Zr178  1  0.321190  0.629455  0.642121  1
  Zr  Zr179  1  0.206571  0.939804  0.668293  1
  Zr  Zr180  1  0.539904  0.606471  0.668293  1
  Zr  Zr181  1  0.557680  0.427847  0.690537  1
  Zr  Zr182  1  0.891014  0.094514  0.690537  1
  Zr  Zr183  1  0.773409  0.404551  0.714112  1
  Zr  Zr184  1  0.171075  0.415999  0.701305  1
  Zr  Zr185  1  0.504408  0.082665  0.701305  1
  Zr  Zr186  1  0.837742  0.749332  0.701305  1
  Zr  Zr187  1  0.224347  0.761180  0.690537  1
  Zr  Zr188  1  0.106742  0.071218  0.714112  1
  Zr  Zr189  1  0.440075  0.737885  0.714112  1
  Zr  Zr190  1  0.474998  0.267706  0.682260  1
  Zr  Zr191  1  0.808331  0.934373  0.682260  1
  Zr  Zr192  1  0.696373  0.246450  0.706871  1
  Zr  Zr193  1  0.085719  0.258005  0.695310  1
  Zr  Zr194  1  0.419053  0.924672  0.695310  1
  Zr  Zr195  1  0.752386  0.591339  0.695310  1
  Zr  Zr196  1  0.141665  0.601039  0.682260  1
  Zr  Zr197  1  0.029706  0.913116  0.706871  1
  Zr  Zr198  1  0.363039  0.579783  0.706871  1
