# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.16683254
_cell_length_b   14.09256184
_cell_length_c   49.72714979
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082952
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr180
_cell_volume   9878.11036872
_cell_formula_units_Z   180
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  0.924623  0.264450  0.378532  1
  Zr  Zr2  1  0.356004  0.027445  0.298266  1
  Zr  Zr3  1  0.325216  0.327620  0.322497  1
  Zr  Zr4  1  0.684890  0.699056  0.298850  1
  Zr  Zr5  1  0.656133  0.996697  0.322341  1
  Zr  Zr6  1  0.624201  0.296749  0.351371  1
  Zr  Zr7  1  0.986421  0.660647  0.322378  1
  Zr  Zr8  1  0.957081  0.963981  0.351307  1
  Zr  Zr9  1  0.289826  0.628399  0.351052  1
  Zr  Zr10  1  0.155068  0.492080  0.322368  1
  Zr  Zr11  1  0.490720  0.161997  0.322324  1
  Zr  Zr12  1  0.458053  0.462823  0.351278  1
  Zr  Zr13  1  0.821761  0.831001  0.322514  1
  Zr  Zr14  1  0.790982  0.130144  0.351385  1
  Zr  Zr15  1  0.759268  0.429750  0.378491  1
  Zr  Zr16  1  0.122676  0.795582  0.351075  1
  Zr  Zr17  1  0.192469  0.191572  0.298882  1
  Zr  Zr18  1  0.520871  0.862677  0.298263  1
  Zr  Zr19  1  0.955980  0.461163  0.348988  1
  Zr  Zr20  1  0.290511  0.129755  0.351399  1
  Zr  Zr21  1  0.353918  0.527049  0.298230  1
  Zr  Zr22  1  0.624151  0.796150  0.351394  1
  Zr  Zr23  1  0.691177  0.197783  0.298272  1
  Zr  Zr24  1  0.658407  0.495274  0.322604  1
  Zr  Zr25  1  0.020463  0.860455  0.298299  1
  Zr  Zr26  1  0.989321  0.164800  0.322640  1
  Zr  Zr27  1  0.321192  0.827230  0.322151  1
  Zr  Zr28  1  0.121700  0.297534  0.349925  1
  Zr  Zr29  1  0.456888  0.962528  0.351288  1
  Zr  Zr30  1  0.524619  0.363639  0.298208  1
  Zr  Zr31  1  0.792043  0.626989  0.349766  1
  Zr  Zr32  1  0.857154  0.031312  0.298269  1
  Zr  Zr33  1  0.822373  0.328570  0.323492  1
  Zr  Zr34  1  0.185005  0.691520  0.298414  1
  Zr  Zr35  1  0.154628  0.995575  0.322241  1
  Zr  Zr36  1  0.489501  0.660681  0.322203  1
  Zr  Zr37  1  0.830369  0.168040  0.462996  1
  Zr  Zr38  1  0.257853  0.930245  0.378198  1
  Zr  Zr39  1  0.226647  0.232561  0.406629  1
  Zr  Zr40  1  0.593466  0.596485  0.378100  1
  Zr  Zr41  1  0.560467  0.898463  0.407006  1
  Zr  Zr42  1  0.528786  0.199840  0.434836  1
  Zr  Zr43  1  0.893724  0.564228  0.405792  1
  Zr  Zr44  1  0.862128  0.866480  0.434482  1
  Zr  Zr45  1  0.194874  0.532690  0.433950  1
  Zr  Zr46  1  0.059592  0.398436  0.405867  1
  Zr  Zr47  1  0.393674  0.065247  0.407020  1
  Zr  Zr48  1  0.362074  0.366573  0.434497  1
  Zr  Zr49  1  0.727840  0.731294  0.406539  1
  Zr  Zr50  1  0.695370  0.033263  0.434834  1
  Zr  Zr51  1  0.663899  0.334490  0.462984  1
  Zr  Zr52  1  0.028289  0.699231  0.433935  1
  Zr  Zr53  1  0.091368  0.098646  0.378162  1
  Zr  Zr54  1  0.425080  0.763004  0.378175  1
  Zr  Zr55  1  0.862090  0.366503  0.434618  1
  Zr  Zr56  1  0.194957  0.033574  0.434326  1
  Zr  Zr57  1  0.258092  0.429290  0.378004  1
  Zr  Zr58  1  0.529205  0.699315  0.434275  1
  Zr  Zr59  1  0.591814  0.097002  0.378555  1
  Zr  Zr60  1  0.560920  0.398699  0.407035  1
  Zr  Zr61  1  0.924167  0.763180  0.377987  1
  Zr  Zr62  1  0.893797  0.065877  0.407063  1
  Zr  Zr63  1  0.226314  0.731148  0.406441  1
  Zr  Zr64  1  0.028576  0.200398  0.434525  1
  Zr  Zr65  1  0.361664  0.866033  0.434278  1
  Zr  Zr66  1  0.425782  0.263405  0.378597  1
  Zr  Zr67  1  0.695991  0.532935  0.434469  1
  Zr  Zr68  1  0.758283  0.930994  0.378597  1
  Zr  Zr69  1  0.726918  0.231870  0.407156  1
  Zr  Zr70  1  0.089894  0.594940  0.377424  1
  Zr  Zr71  1  0.060018  0.898965  0.406663  1
  Zr  Zr72  1  0.394094  0.564893  0.406643  1
  Zr  Zr73  1  0.735598  0.071776  0.547233  1
  Zr  Zr74  1  0.163292  0.834275  0.462346  1
  Zr  Zr75  1  0.131689  0.136334  0.490536  1
  Zr  Zr76  1  0.497381  0.501025  0.462708  1
  Zr  Zr77  1  0.465525  0.801873  0.490314  1
  Zr  Zr78  1  0.433625  0.103988  0.518812  1
  Zr  Zr79  1  0.798997  0.468817  0.490664  1
  Zr  Zr80  1  0.767749  0.769983  0.518563  1
  Zr  Zr81  1  0.100018  0.437088  0.518365  1
  Zr  Zr82  1  0.965200  0.302653  0.490691  1
  Zr  Zr83  1  0.298295  0.969129  0.490344  1
  Zr  Zr84  1  0.266804  0.270999  0.518619  1
  Zr  Zr85  1  0.632701  0.635257  0.490478  1
  Zr  Zr86  1  0.600725  0.936849  0.518784  1
  Zr  Zr87  1  0.568799  0.238603  0.547249  1
  Zr  Zr88  1  0.933868  0.603207  0.518335  1
  Zr  Zr89  1  0.996950  1.001464  0.462729  1
  Zr  Zr90  1  0.330249  0.667329  0.462336  1
  Zr  Zr91  1  0.767024  0.270380  0.519025  1
  Zr  Zr92  1  0.100045  0.937070  0.518448  1
  Zr  Zr93  1  0.163310  0.334962  0.462384  1
  Zr  Zr94  1  0.433794  0.603293  0.518436  1
  Zr  Zr95  1  0.497033  1.001051  0.462881  1
  Zr  Zr96  1  0.465413  0.302621  0.490883  1
  Zr  Zr97  1  0.830959  0.667236  0.462320  1
  Zr  Zr98  1  0.798902  0.969100  0.490867  1
  Zr  Zr99  1  0.131713  0.635339  0.490167  1
  Zr  Zr100  1  0.933608  0.103944  0.518865  1
  Zr  Zr101  1  0.266650  0.769884  0.518186  1
  Zr  Zr102  1  0.330136  0.168263  0.462738  1
  Zr  Zr103  1  0.600611  0.436917  0.518857  1
  Zr  Zr104  1  0.664255  0.834093  0.462688  1
  Zr  Zr105  1  0.632095  0.135829  0.491049  1
  Zr  Zr106  1  0.996895  0.500874  0.462117  1
  Zr  Zr107  1  0.965412  0.802152  0.490428  1
  Zr  Zr108  1  0.298524  0.469081  0.490448  1
  Zr  Zr109  1  0.641947  0.975285  0.630648  1
  Zr  Zr110  1  0.068534  0.737951  0.546475  1
  Zr  Zr111  1  0.037063  0.039878  0.574654  1
  Zr  Zr112  1  0.402127  0.405386  0.546931  1
  Zr  Zr113  1  0.370042  0.705514  0.574083  1
  Zr  Zr114  1  0.337535  1.008020  0.601723  1
  Zr  Zr115  1  0.703770  0.372974  0.575021  1
  Zr  Zr116  1  0.673757  0.673318  0.602596  1
  Zr  Zr117  1  1.005250  0.341412  0.603197  1
  Zr  Zr118  1  0.870416  0.206324  0.575014  1
  Zr  Zr119  1  0.203085  0.872520  0.574089  1
  Zr  Zr120  1  0.171366  0.175821  0.602686  1
  Zr  Zr121  1  0.537353  0.539548  0.574654  1
  Zr  Zr122  1  0.505978  0.839461  0.601648  1
  Zr  Zr123  1  0.473626  0.143669  0.630692  1
  Zr  Zr124  1  0.839308  0.507354  0.603183  1
  Zr  Zr125  1  0.902430  0.905056  0.546901  1
  Zr  Zr126  1  0.235052  0.571430  0.546488  1
  Zr  Zr127  1  0.672258  0.174564  0.603645  1
  Zr  Zr128  1  0.006143  0.841232  0.602977  1
  Zr  Zr129  1  0.068252  0.238950  0.546771  1
  Zr  Zr130  1  0.338977  0.508389  0.603006  1
  Zr  Zr131  1  0.401809  0.904624  0.546156  1
  Zr  Zr132  1  0.370263  0.207122  0.574743  1
  Zr  Zr133  1  0.736087  0.571048  0.546721  1
  Zr  Zr134  1  0.704633  0.872685  0.574687  1
  Zr  Zr135  1  0.036702  0.539134  0.574352  1
  Zr  Zr136  1  0.839788  1.008147  0.603469  1
  Zr  Zr137  1  0.171691  0.673917  0.602617  1
  Zr  Zr138  1  0.234701  0.072341  0.546386  1
  Zr  Zr139  1  0.505883  0.342113  0.603507  1
  Zr  Zr140  1  0.569493  0.737456  0.546320  1
  Zr  Zr141  1  0.537148  0.039627  0.574851  1
  Zr  Zr142  1  0.901931  0.404799  0.546907  1
  Zr  Zr143  1  0.871096  0.705785  0.574451  1
  Zr  Zr144  1  0.203367  0.373538  0.574501  1
  Zr  Zr145  1  0.540229  0.877736  0.707962  1
  Zr  Zr146  1  0.974502  0.641855  0.630299  1
  Zr  Zr147  1  0.942620  0.943624  0.659844  1
  Zr  Zr148  1  0.307196  0.311477  0.630443  1
  Zr  Zr149  1  0.274829  0.610448  0.659170  1
  Zr  Zr150  1  0.243218  0.908279  0.684216  1
  Zr  Zr151  1  0.607871  0.276798  0.659807  1
  Zr  Zr152  1  0.576339  0.580117  0.684369  1
  Zr  Zr153  1  0.909821  0.242631  0.684022  1
  Zr  Zr154  1  0.775141  0.109324  0.659790  1
  Zr  Zr155  1  0.108854  0.776428  0.659157  1
  Zr  Zr156  1  0.079456  0.076831  0.684318  1
  Zr  Zr157  1  0.442135  0.444340  0.659887  1
  Zr  Zr158  1  0.407800  0.743520  0.684229  1
  Zr  Zr159  1  0.377765  0.040384  0.707989  1
  Zr  Zr160  1  0.742037  0.410616  0.684045  1
  Zr  Zr161  1  0.809770  0.808841  0.630374  1
  Zr  Zr162  1  0.140173  0.476162  0.630324  1
  Zr  Zr163  1  0.574673  0.075616  0.685061  1
  Zr  Zr164  1  0.911206  0.742511  0.683763  1
  Zr  Zr165  1  0.974369  0.141952  0.630922  1
  Zr  Zr166  1  0.241589  0.412208  0.683799  1
  Zr  Zr167  1  0.305659  0.807260  0.629606  1
  Zr  Zr168  1  0.272080  0.112283  0.657733  1
  Zr  Zr169  1  0.640325  0.476069  0.630944  1
  Zr  Zr170  1  0.611109  0.773031  0.657571  1
  Zr  Zr171  1  0.941637  0.442935  0.659498  1
  Zr  Zr172  1  0.742255  0.906862  0.684707  1
  Zr  Zr173  1  0.075772  0.576735  0.683749  1
  Zr  Zr174  1  0.140014  0.974828  0.630301  1
  Zr  Zr175  1  0.406209  0.243426  0.684759  1
  Zr  Zr176  1  0.473174  0.641612  0.630305  1
  Zr  Zr177  1  0.440586  0.941436  0.655831  1
  Zr  Zr178  1  0.806834  0.308489  0.630921  1
  Zr  Zr179  1  0.777129  0.608712  0.659303  1
  Zr  Zr180  1  0.107412  0.278394  0.659331  1
