# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49495867
_cell_length_b   15.94965111
_cell_length_c   49.61646848
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.18344552
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr126
_cell_volume   6717.73518769
_cell_formula_units_Z   126
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  0.543957  0.227734  0.300067  1
  Zr  Zr2  1  0.593033  0.870895  0.341417  1
  Zr  Zr3  1  0.567022  0.548757  0.320394  1
  Zr  Zr4  1  0.877291  0.894401  0.300067  1
  Zr  Zr5  1  0.926366  0.537562  0.341417  1
  Zr  Zr6  1  0.210624  0.561067  0.300067  1
  Zr  Zr7  1  0.900355  0.215424  0.320394  1
  Zr  Zr8  1  0.259699  0.204229  0.341417  1
  Zr  Zr9  1  0.233688  0.882090  0.320394  1
  Zr  Zr10  1  0.416084  0.403459  0.285033  1
  Zr  Zr11  1  0.469506  0.045691  0.323913  1
  Zr  Zr12  1  0.443114  0.728367  0.303647  1
  Zr  Zr13  1  0.749417  0.070126  0.285033  1
  Zr  Zr14  1  0.802840  0.712357  0.323913  1
  Zr  Zr15  1  0.082751  0.736793  0.285033  1
  Zr  Zr16  1  0.776447  0.395033  0.303647  1
  Zr  Zr17  1  0.136173  0.379024  0.323913  1
  Zr  Zr18  1  0.109781  0.061700  0.303647  1
  Zr  Zr19  1  0.617790  0.189189  0.362081  1
  Zr  Zr20  1  0.666533  0.829984  0.404195  1
  Zr  Zr21  1  0.643451  0.510136  0.383236  1
  Zr  Zr22  1  0.951123  0.855856  0.362081  1
  Zr  Zr23  1  0.999866  0.496650  0.404195  1
  Zr  Zr24  1  0.284456  0.522523  0.362081  1
  Zr  Zr25  1  0.976785  0.176803  0.383236  1
  Zr  Zr26  1  0.333199  0.163317  0.404195  1
  Zr  Zr27  1  0.310118  0.843470  0.383236  1
  Zr  Zr28  1  0.494431  0.368116  0.345246  1
  Zr  Zr29  1  0.538154  0.007687  0.386881  1
  Zr  Zr30  1  0.515957  0.687464  0.365451  1
  Zr  Zr31  1  0.827765  0.034782  0.345246  1
  Zr  Zr32  1  0.871487  0.674354  0.386881  1
  Zr  Zr33  1  0.161098  0.701449  0.345246  1
  Zr  Zr34  1  0.849290  0.354131  0.365451  1
  Zr  Zr35  1  0.204821  0.341021  0.386881  1
  Zr  Zr36  1  0.182624  0.020798  0.365451  1
  Zr  Zr37  1  0.689907  0.150304  0.424931  1
  Zr  Zr38  1  0.735937  0.790783  0.466756  1
  Zr  Zr39  1  0.712724  0.470656  0.445892  1
  Zr  Zr40  1  0.023240  0.816971  0.424931  1
  Zr  Zr41  1  0.069270  0.457450  0.466756  1
  Zr  Zr42  1  0.356574  0.483637  0.424931  1
  Zr  Zr43  1  0.046058  0.137323  0.445892  1
  Zr  Zr44  1  0.402603  0.124117  0.466756  1
  Zr  Zr45  1  0.379391  0.803990  0.445892  1
  Zr  Zr46  1  0.561430  0.327809  0.407570  1
  Zr  Zr47  1  0.606834  0.968427  0.449325  1
  Zr  Zr48  1  0.583785  0.648281  0.428416  1
  Zr  Zr49  1  0.894764  0.994476  0.407570  1
  Zr  Zr50  1  0.940167  0.635093  0.449325  1
  Zr  Zr51  1  0.228097  0.661142  0.407570  1
  Zr  Zr52  1  0.917119  0.314948  0.428416  1
  Zr  Zr53  1  0.273500  0.301760  0.449325  1
  Zr  Zr54  1  0.250452  0.981615  0.428416  1
  Zr  Zr55  1  0.758819  0.111049  0.487627  1
  Zr  Zr56  1  0.804633  0.751555  0.529385  1
  Zr  Zr57  1  0.781768  0.431271  0.508486  1
  Zr  Zr58  1  0.092152  0.777716  0.487627  1
  Zr  Zr59  1  0.137966  0.418222  0.529385  1
  Zr  Zr60  1  0.425486  0.444383  0.487627  1
  Zr  Zr61  1  0.115102  0.097937  0.508486  1
  Zr  Zr62  1  0.471299  0.084888  0.529385  1
  Zr  Zr63  1  0.448435  0.764604  0.508486  1
  Zr  Zr64  1  0.629770  0.288636  0.470151  1
  Zr  Zr65  1  0.675584  0.929141  0.511910  1
  Zr  Zr66  1  0.652635  0.608920  0.491050  1
  Zr  Zr67  1  0.963104  0.955302  0.470151  1
  Zr  Zr68  1  0.008918  0.595808  0.511910  1
  Zr  Zr69  1  0.296437  0.621969  0.470151  1
  Zr  Zr70  1  0.985968  0.275587  0.491050  1
  Zr  Zr71  1  0.342251  0.262475  0.511910  1
  Zr  Zr72  1  0.319302  0.942253  0.491050  1
  Zr  Zr73  1  0.827569  0.071764  0.550212  1
  Zr  Zr74  1  0.872973  0.712382  0.591967  1
  Zr  Zr75  1  0.850618  0.391909  0.571120  1
  Zr  Zr76  1  0.160903  0.738431  0.550212  1
  Zr  Zr77  1  0.206306  0.379048  0.591967  1
  Zr  Zr78  1  0.494236  0.405097  0.550212  1
  Zr  Zr79  1  0.183951  0.058576  0.571120  1
  Zr  Zr80  1  0.539640  0.045715  0.591967  1
  Zr  Zr81  1  0.517285  0.725243  0.571120  1
  Zr  Zr82  1  0.698467  0.249407  0.532781  1
  Zr  Zr83  1  0.744496  0.889887  0.574606  1
  Zr  Zr84  1  0.721679  0.569534  0.553644  1
  Zr  Zr85  1  0.031800  0.916074  0.532781  1
  Zr  Zr86  1  0.077829  0.556553  0.574606  1
  Zr  Zr87  1  0.365133  0.582741  0.532781  1
  Zr  Zr88  1  0.055012  0.236201  0.553644  1
  Zr  Zr89  1  0.411163  0.223220  0.574606  1
  Zr  Zr90  1  0.388346  0.902868  0.553644  1
  Zr  Zr91  1  0.896249  0.032503  0.612655  1
  Zr  Zr92  1  0.939972  0.672075  0.654291  1
  Zr  Zr93  1  0.918446  0.352726  0.634086  1
  Zr  Zr94  1  0.229583  0.699170  0.612655  1
  Zr  Zr95  1  0.273305  0.338742  0.654291  1
  Zr  Zr96  1  0.562916  0.365837  0.612655  1
  Zr  Zr97  1  0.251779  0.019393  0.634086  1
  Zr  Zr98  1  0.606639  0.005408  0.654291  1
  Zr  Zr99  1  0.585113  0.686060  0.634086  1
  Zr  Zr100  1  0.767870  0.210207  0.595342  1
  Zr  Zr101  1  0.816614  0.851001  0.637456  1
  Zr  Zr102  1  0.790952  0.530054  0.616301  1
  Zr  Zr103  1  0.101204  0.876874  0.595342  1
  Zr  Zr104  1  0.149947  0.517668  0.637456  1
  Zr  Zr105  1  0.434537  0.543540  0.595342  1
  Zr  Zr106  1  0.124285  0.196721  0.616301  1
  Zr  Zr107  1  0.483280  0.184335  0.637456  1
  Zr  Zr108  1  0.457618  0.863388  0.616301  1
  Zr  Zr109  1  0.964897  0.994500  0.675623  1
  Zr  Zr110  1  0.018319  0.636731  0.714504  1
  Zr  Zr111  1  0.991289  0.311824  0.695890  1
  Zr  Zr112  1  0.298230  0.661167  0.675623  1
  Zr  Zr113  1  0.351653  0.303398  0.714504  1
  Zr  Zr114  1  0.631563  0.327833  0.675623  1
  Zr  Zr115  1  0.324622  0.978491  0.695890  1
  Zr  Zr116  1  0.684986  0.970065  0.714504  1
  Zr  Zr117  1  0.657956  0.645157  0.695890  1
  Zr  Zr118  1  0.841371  0.169295  0.658120  1
  Zr  Zr119  1  0.890446  0.812457  0.699470  1
  Zr  Zr120  1  0.867382  0.491434  0.679143  1
  Zr  Zr121  1  0.174704  0.835962  0.658120  1
  Zr  Zr122  1  0.223779  0.479123  0.699470  1
  Zr  Zr123  1  0.508037  0.502629  0.658120  1
  Zr  Zr124  1  0.200715  0.158100  0.679143  1
  Zr  Zr125  1  0.557113  0.145790  0.699470  1
  Zr  Zr126  1  0.534048  0.824767  0.679143  1
