# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49349572
_cell_length_b   15.94936420
_cell_length_c   49.62628095
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.18344451
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr126
_cell_volume   6717.78578041
_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  0.544002  0.227754  0.299987  1
  Zr  Zr2  1  0.593100  0.870909  0.341338  1
  Zr  Zr3  1  0.567087  0.548776  0.320314  1
  Zr  Zr4  1  0.877336  0.894421  0.299987  1
  Zr  Zr5  1  0.926434  0.537575  0.341338  1
  Zr  Zr6  1  0.210669  0.561088  0.299987  1
  Zr  Zr7  1  0.900421  0.215443  0.320314  1
  Zr  Zr8  1  0.259767  0.204242  0.341338  1
  Zr  Zr9  1  0.233754  0.882110  0.320314  1
  Zr  Zr10  1  0.416191  0.403491  0.284949  1
  Zr  Zr11  1  0.469624  0.045707  0.323829  1
  Zr  Zr12  1  0.443236  0.728394  0.303562  1
  Zr  Zr13  1  0.749524  0.070157  0.284949  1
  Zr  Zr14  1  0.802957  0.712374  0.323829  1
  Zr  Zr15  1  0.082857  0.736824  0.284949  1
  Zr  Zr16  1  0.776569  0.395061  0.303562  1
  Zr  Zr17  1  0.136291  0.379041  0.323829  1
  Zr  Zr18  1  0.109902  0.061727  0.303562  1
  Zr  Zr19  1  0.617852  0.189205  0.361997  1
  Zr  Zr20  1  0.666593  0.829996  0.404108  1
  Zr  Zr21  1  0.643511  0.510151  0.383151  1
  Zr  Zr22  1  0.951185  0.855872  0.361997  1
  Zr  Zr23  1  0.999927  0.496663  0.404108  1
  Zr  Zr24  1  0.284518  0.522538  0.361997  1
  Zr  Zr25  1  0.976844  0.176817  0.383151  1
  Zr  Zr26  1  0.333260  0.163329  0.404108  1
  Zr  Zr27  1  0.310177  0.843484  0.383151  1
  Zr  Zr28  1  0.494547  0.368137  0.345157  1
  Zr  Zr29  1  0.538268  0.007706  0.386790  1
  Zr  Zr30  1  0.516071  0.687483  0.365362  1
  Zr  Zr31  1  0.827880  0.034803  0.345157  1
  Zr  Zr32  1  0.871602  0.674372  0.386790  1
  Zr  Zr33  1  0.161213  0.701470  0.345157  1
  Zr  Zr34  1  0.849404  0.354149  0.365362  1
  Zr  Zr35  1  0.204935  0.341039  0.386790  1
  Zr  Zr36  1  0.182737  0.020816  0.365362  1
  Zr  Zr37  1  0.689968  0.150316  0.424842  1
  Zr  Zr38  1  0.735997  0.790793  0.466663  1
  Zr  Zr39  1  0.712784  0.470667  0.445801  1
  Zr  Zr40  1  0.023301  0.816983  0.424842  1
  Zr  Zr41  1  0.069331  0.457459  0.466663  1
  Zr  Zr42  1  0.356635  0.483649  0.424842  1
  Zr  Zr43  1  0.046118  0.137333  0.445801  1
  Zr  Zr44  1  0.402664  0.124126  0.466663  1
  Zr  Zr45  1  0.379451  0.804000  0.445801  1
  Zr  Zr46  1  0.561543  0.327825  0.407476  1
  Zr  Zr47  1  0.606947  0.968441  0.449228  1
  Zr  Zr48  1  0.583898  0.648296  0.428321  1
  Zr  Zr49  1  0.894877  0.994492  0.407476  1
  Zr  Zr50  1  0.940281  0.635108  0.449228  1
  Zr  Zr51  1  0.228210  0.661158  0.407476  1
  Zr  Zr52  1  0.917232  0.314963  0.428321  1
  Zr  Zr53  1  0.273614  0.301774  0.449228  1
  Zr  Zr54  1  0.250565  0.981629  0.428321  1
  Zr  Zr55  1  0.758880  0.111058  0.487532  1
  Zr  Zr56  1  0.804694  0.751561  0.529287  1
  Zr  Zr57  1  0.781829  0.431278  0.508389  1
  Zr  Zr58  1  0.092213  0.777724  0.487532  1
  Zr  Zr59  1  0.138027  0.418228  0.529287  1
  Zr  Zr60  1  0.425546  0.444391  0.487532  1
  Zr  Zr61  1  0.115162  0.097944  0.508389  1
  Zr  Zr62  1  0.471361  0.084894  0.529287  1
  Zr  Zr63  1  0.448496  0.764611  0.508389  1
  Zr  Zr64  1  0.629883  0.288648  0.470052  1
  Zr  Zr65  1  0.675698  0.929152  0.511807  1
  Zr  Zr66  1  0.652748  0.608932  0.490950  1
  Zr  Zr67  1  0.963216  0.955315  0.470052  1
  Zr  Zr68  1  0.009031  0.595818  0.511807  1
  Zr  Zr69  1  0.296550  0.621982  0.470052  1
  Zr  Zr70  1  0.986081  0.275598  0.490950  1
  Zr  Zr71  1  0.342364  0.262485  0.511807  1
  Zr  Zr72  1  0.319415  0.942265  0.490950  1
  Zr  Zr73  1  0.827630  0.071769  0.550111  1
  Zr  Zr74  1  0.873034  0.712384  0.591863  1
  Zr  Zr75  1  0.850679  0.391913  0.571017  1
  Zr  Zr76  1  0.160963  0.738435  0.550111  1
  Zr  Zr77  1  0.206367  0.379051  0.591863  1
  Zr  Zr78  1  0.494296  0.405102  0.550111  1
  Zr  Zr79  1  0.184012  0.058580  0.571017  1
  Zr  Zr80  1  0.539700  0.045718  0.591863  1
  Zr  Zr81  1  0.517345  0.725247  0.571017  1
  Zr  Zr82  1  0.698580  0.249417  0.532676  1
  Zr  Zr83  1  0.744609  0.889893  0.574497  1
  Zr  Zr84  1  0.721793  0.569543  0.553538  1
  Zr  Zr85  1  0.031913  0.916084  0.532676  1
  Zr  Zr86  1  0.077942  0.556560  0.574497  1
  Zr  Zr87  1  0.365246  0.582750  0.532676  1
  Zr  Zr88  1  0.055126  0.236209  0.553538  1
  Zr  Zr89  1  0.411276  0.223227  0.574497  1
  Zr  Zr90  1  0.388459  0.902876  0.553538  1
  Zr  Zr91  1  0.896309  0.032504  0.612549  1
  Zr  Zr92  1  0.940030  0.672073  0.654182  1
  Zr  Zr93  1  0.918506  0.352727  0.633977  1
  Zr  Zr94  1  0.229642  0.699170  0.612549  1
  Zr  Zr95  1  0.273364  0.338739  0.654182  1
  Zr  Zr96  1  0.562975  0.365837  0.612549  1
  Zr  Zr97  1  0.251840  0.019393  0.633977  1
  Zr  Zr98  1  0.606697  0.005406  0.654182  1
  Zr  Zr99  1  0.585173  0.686060  0.633977  1
  Zr  Zr100  1  0.767984  0.210213  0.595230  1
  Zr  Zr101  1  0.816725  0.851004  0.637342  1
  Zr  Zr102  1  0.791066  0.530059  0.616188  1
  Zr  Zr103  1  0.101317  0.876880  0.595230  1
  Zr  Zr104  1  0.150059  0.517671  0.637342  1
  Zr  Zr105  1  0.434650  0.543547  0.595230  1
  Zr  Zr106  1  0.124400  0.196726  0.616188  1
  Zr  Zr107  1  0.483392  0.184338  0.637342  1
  Zr  Zr108  1  0.457733  0.863392  0.616188  1
  Zr  Zr109  1  0.964953  0.994502  0.675510  1
  Zr  Zr110  1  0.018386  0.636719  0.714390  1
  Zr  Zr111  1  0.991341  0.311815  0.695777  1
  Zr  Zr112  1  0.298287  0.661169  0.675510  1
  Zr  Zr113  1  0.351720  0.303385  0.714390  1
  Zr  Zr114  1  0.631620  0.327836  0.675510  1
  Zr  Zr115  1  0.324675  0.978482  0.695777  1
  Zr  Zr116  1  0.685053  0.970052  0.714390  1
  Zr  Zr117  1  0.658008  0.645149  0.695777  1
  Zr  Zr118  1  0.841477  0.169301  0.658001  1
  Zr  Zr119  1  0.890575  0.812455  0.699351  1
  Zr  Zr120  1  0.867490  0.491433  0.679025  1
  Zr  Zr121  1  0.174810  0.835967  0.658001  1
  Zr  Zr122  1  0.223908  0.479122  0.699351  1
  Zr  Zr123  1  0.508143  0.502634  0.658001  1
  Zr  Zr124  1  0.200823  0.158100  0.679025  1
  Zr  Zr125  1  0.557241  0.145788  0.699351  1
  Zr  Zr126  1  0.534156  0.824767  0.679025  1
