# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.40860723
_cell_length_b   15.82629440
_cell_length_c   49.57957392
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.18080927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr126
_cell_volume   6593.12685102
_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  0.550869  0.231127  0.298938  1
  Zr  Zr2  1  0.597258  0.873346  0.339029  1
  Zr  Zr3  1  0.574818  0.552567  0.318465  1
  Zr  Zr4  1  0.884203  0.897794  0.298938  1
  Zr  Zr5  1  0.930592  0.540012  0.339029  1
  Zr  Zr6  1  0.217536  0.564461  0.298938  1
  Zr  Zr7  1  0.908151  0.219234  0.318465  1
  Zr  Zr8  1  0.263925  0.206679  0.339029  1
  Zr  Zr9  1  0.241485  0.885901  0.318465  1
  Zr  Zr10  1  0.419300  0.406423  0.285740  1
  Zr  Zr11  1  0.467063  0.048854  0.322267  1
  Zr  Zr12  1  0.444017  0.729964  0.302301  1
  Zr  Zr13  1  0.752633  0.073090  0.285740  1
  Zr  Zr14  1  0.800396  0.715521  0.322267  1
  Zr  Zr15  1  0.085967  0.739756  0.285740  1
  Zr  Zr16  1  0.777350  0.396630  0.302301  1
  Zr  Zr17  1  0.133729  0.382188  0.322267  1
  Zr  Zr18  1  0.110683  0.063297  0.302301  1
  Zr  Zr19  1  0.621878  0.191851  0.360195  1
  Zr  Zr20  1  0.668175  0.833259  0.402069  1
  Zr  Zr21  1  0.645324  0.513301  0.381243  1
  Zr  Zr22  1  0.955211  0.858518  0.360195  1
  Zr  Zr23  1  1.001508  0.499926  0.402069  1
  Zr  Zr24  1  0.288545  0.525184  0.360195  1
  Zr  Zr25  1  0.978658  0.179967  0.381243  1
  Zr  Zr26  1  0.334842  0.166592  0.402069  1
  Zr  Zr27  1  0.311991  0.846634  0.381243  1
  Zr  Zr28  1  0.495178  0.369745  0.344288  1
  Zr  Zr29  1  0.540183  0.010665  0.384776  1
  Zr  Zr30  1  0.517116  0.690502  0.363887  1
  Zr  Zr31  1  0.828511  0.036412  0.344288  1
  Zr  Zr32  1  0.873516  0.677331  0.384776  1
  Zr  Zr33  1  0.161845  0.703079  0.344288  1
  Zr  Zr34  1  0.850450  0.357169  0.363887  1
  Zr  Zr35  1  0.206850  0.343998  0.384776  1
  Zr  Zr36  1  0.183783  0.023836  0.363887  1
  Zr  Zr37  1  0.691525  0.153205  0.423173  1
  Zr  Zr38  1  0.737847  0.794044  0.465125  1
  Zr  Zr39  1  0.714717  0.473770  0.444207  1
  Zr  Zr40  1  0.024858  0.819871  0.423173  1
  Zr  Zr41  1  0.071180  0.460711  0.465125  1
  Zr  Zr42  1  0.358192  0.486538  0.423173  1
  Zr  Zr43  1  0.048051  0.140437  0.444207  1
  Zr  Zr44  1  0.404514  0.127378  0.465125  1
  Zr  Zr45  1  0.381384  0.807104  0.444207  1
  Zr  Zr46  1  0.564650  0.330649  0.405917  1
  Zr  Zr47  1  0.610648  0.971507  0.447562  1
  Zr  Zr48  1  0.587492  0.651380  0.426626  1
  Zr  Zr49  1  0.897984  0.997315  0.405917  1
  Zr  Zr50  1  0.943981  0.638174  0.447562  1
  Zr  Zr51  1  0.231317  0.663982  0.405917  1
  Zr  Zr52  1  0.920825  0.318047  0.426626  1
  Zr  Zr53  1  0.277315  0.304840  0.447562  1
  Zr  Zr54  1  0.254158  0.984713  0.426626  1
  Zr  Zr55  1  0.761081  0.114316  0.486136  1
  Zr  Zr56  1  0.807363  0.755089  0.528017  1
  Zr  Zr57  1  0.784254  0.434686  0.507105  1
  Zr  Zr58  1  0.094415  0.780983  0.486136  1
  Zr  Zr59  1  0.140696  0.421755  0.528017  1
  Zr  Zr60  1  0.427748  0.447650  0.486136  1
  Zr  Zr61  1  0.117587  0.101353  0.507105  1
  Zr  Zr62  1  0.474029  0.088422  0.528017  1
  Zr  Zr63  1  0.450920  0.768020  0.507105  1
  Zr  Zr64  1  0.634027  0.291858  0.468565  1
  Zr  Zr65  1  0.680308  0.932630  0.510445  1
  Zr  Zr66  1  0.657136  0.612260  0.489476  1
  Zr  Zr67  1  0.967360  0.958524  0.468565  1
  Zr  Zr68  1  0.013641  0.599296  0.510445  1
  Zr  Zr69  1  0.300693  0.625191  0.468565  1
  Zr  Zr70  1  0.990469  0.278927  0.489476  1
  Zr  Zr71  1  0.346975  0.265963  0.510445  1
  Zr  Zr72  1  0.323803  0.945593  0.489476  1
  Zr  Zr73  1  0.830741  0.075439  0.549019  1
  Zr  Zr74  1  0.876739  0.716298  0.590664  1
  Zr  Zr75  1  0.853898  0.395566  0.569955  1
  Zr  Zr76  1  0.164075  0.742106  0.549019  1
  Zr  Zr77  1  0.210072  0.382964  0.590664  1
  Zr  Zr78  1  0.497408  0.408772  0.549019  1
  Zr  Zr79  1  0.187231  0.062233  0.569955  1
  Zr  Zr80  1  0.543406  0.049631  0.590664  1
  Zr  Zr81  1  0.520565  0.728900  0.569955  1
  Zr  Zr82  1  0.703543  0.252902  0.531456  1
  Zr  Zr83  1  0.749865  0.893742  0.573408  1
  Zr  Zr84  1  0.726672  0.573176  0.552374  1
  Zr  Zr85  1  0.036876  0.919569  0.531456  1
  Zr  Zr86  1  0.083198  0.560408  0.573408  1
  Zr  Zr87  1  0.370209  0.586235  0.531456  1
  Zr  Zr88  1  0.060005  0.239843  0.552374  1
  Zr  Zr89  1  0.416531  0.227075  0.573408  1
  Zr  Zr90  1  0.393339  0.906509  0.552374  1
  Zr  Zr91  1  0.901207  0.036282  0.611805  1
  Zr  Zr92  1  0.946212  0.677201  0.652293  1
  Zr  Zr93  1  0.924273  0.356444  0.632694  1
  Zr  Zr94  1  0.234540  0.702948  0.611805  1
  Zr  Zr95  1  0.279545  0.343868  0.652293  1
  Zr  Zr96  1  0.567873  0.369615  0.611805  1
  Zr  Zr97  1  0.257606  0.023111  0.632694  1
  Zr  Zr98  1  0.612878  0.010534  0.652293  1
  Zr  Zr99  1  0.590940  0.689777  0.632694  1
  Zr  Zr100  1  0.773215  0.213687  0.594512  1
  Zr  Zr101  1  0.819511  0.855095  0.636386  1
  Zr  Zr102  1  0.796065  0.533646  0.615339  1
  Zr  Zr103  1  0.106548  0.880354  0.594512  1
  Zr  Zr104  1  0.152845  0.521762  0.636386  1
  Zr  Zr105  1  0.439881  0.547020  0.594512  1
  Zr  Zr106  1  0.129399  0.200312  0.615339  1
  Zr  Zr107  1  0.486178  0.188429  0.636386  1
  Zr  Zr108  1  0.462732  0.866979  0.615339  1
  Zr  Zr109  1  0.974327  0.998092  0.674314  1
  Zr  Zr110  1  0.022089  0.640523  0.710841  1
  Zr  Zr111  1  0.997373  0.316983  0.694281  1
  Zr  Zr112  1  0.307660  0.664759  0.674314  1
  Zr  Zr113  1  0.355423  0.307190  0.710841  1
  Zr  Zr114  1  0.640994  0.331425  0.674314  1
  Zr  Zr115  1  0.330706  0.983649  0.694281  1
  Zr  Zr116  1  0.688756  0.973857  0.710841  1
  Zr  Zr117  1  0.664040  0.650316  0.694281  1
  Zr  Zr118  1  0.844131  0.173601  0.657552  1
  Zr  Zr119  1  0.890520  0.815819  0.697644  1
  Zr  Zr120  1  0.866571  0.494379  0.678116  1
  Zr  Zr121  1  0.177465  0.840267  0.657552  1
  Zr  Zr122  1  0.223853  0.482486  0.697644  1
  Zr  Zr123  1  0.510798  0.506934  0.657552  1
  Zr  Zr124  1  0.199905  0.161046  0.678116  1
  Zr  Zr125  1  0.557187  0.149152  0.697644  1
  Zr  Zr126  1  0.533238  0.827712  0.678116  1
