# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.96686618
_cell_length_b   16.74079544
_cell_length_c   45.73304123
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.22685798
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr156
_cell_volume   7927.98611557
_cell_formula_units_Z   156
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  0.466747  0.741106  0.301420  1
  Zr  Zr2  1  0.966747  0.741106  0.301420  1
  Zr  Zr3  1  0.883402  0.082299  0.292013  1
  Zr  Zr4  1  0.298487  0.423480  0.283100  1
  Zr  Zr5  1  0.383402  0.082299  0.292013  1
  Zr  Zr6  1  0.798487  0.423480  0.283100  1
  Zr  Zr7  1  0.212312  0.582166  0.292021  1
  Zr  Zr8  1  0.712312  0.582166  0.292021  1
  Zr  Zr9  1  0.638213  0.923689  0.283057  1
  Zr  Zr10  1  0.787680  0.241022  0.301394  1
  Zr  Zr11  1  0.138213  0.923689  0.283057  1
  Zr  Zr12  1  0.287680  0.241022  0.301394  1
  Zr  Zr13  1  0.205384  0.722986  0.335399  1
  Zr  Zr14  1  0.705384  0.722986  0.335399  1
  Zr  Zr15  1  0.622494  0.062577  0.324846  1
  Zr  Zr16  1  0.039463  0.400043  0.312644  1
  Zr  Zr17  1  0.122494  0.062577  0.324846  1
  Zr  Zr18  1  0.539463  0.400043  0.312644  1
  Zr  Zr19  1  0.953425  0.562602  0.324836  1
  Zr  Zr20  1  0.453425  0.562602  0.324836  1
  Zr  Zr21  1  0.373671  0.900028  0.312575  1
  Zr  Zr22  1  0.531024  0.223056  0.335386  1
  Zr  Zr23  1  0.873671  0.900028  0.312575  1
  Zr  Zr24  1  0.031024  0.223056  0.335386  1
  Zr  Zr25  1  0.942894  0.701288  0.370306  1
  Zr  Zr26  1  0.442894  0.701288  0.370306  1
  Zr  Zr27  1  0.362232  0.040814  0.358934  1
  Zr  Zr28  1  0.782091  0.381239  0.348439  1
  Zr  Zr29  1  0.862232  0.040814  0.358934  1
  Zr  Zr30  1  0.282091  0.381239  0.348439  1
  Zr  Zr31  1  0.691923  0.540804  0.358943  1
  Zr  Zr32  1  0.191923  0.540804  0.358943  1
  Zr  Zr33  1  0.112416  0.881245  0.348396  1
  Zr  Zr34  1  0.271772  0.201310  0.370286  1
  Zr  Zr35  1  0.612416  0.881245  0.348396  1
  Zr  Zr36  1  0.771772  0.201310  0.370286  1
  Zr  Zr37  1  0.682886  0.681070  0.405015  1
  Zr  Zr38  1  0.182886  0.681070  0.405015  1
  Zr  Zr39  1  0.102627  0.021338  0.393858  1
  Zr  Zr40  1  0.522078  0.361222  0.382217  1
  Zr  Zr41  1  0.602627  0.021338  0.393858  1
  Zr  Zr42  1  0.022078  0.361222  0.382217  1
  Zr  Zr43  1  0.432086  0.521351  0.393856  1
  Zr  Zr44  1  0.932086  0.521351  0.393856  1
  Zr  Zr45  1  0.852456  0.861244  0.382170  1
  Zr  Zr46  1  0.011562  0.181067  0.404992  1
  Zr  Zr47  1  0.352456  0.861244  0.382170  1
  Zr  Zr48  1  0.511562  0.181067  0.404992  1
  Zr  Zr49  1  0.422562  0.660713  0.440063  1
  Zr  Zr50  1  0.922562  0.660713  0.440063  1
  Zr  Zr51  1  0.842498  1.000781  0.428520  1
  Zr  Zr52  1  0.262203  0.340649  0.417168  1
  Zr  Zr53  1  0.342498  1.000781  0.428520  1
  Zr  Zr54  1  0.762203  0.340649  0.417168  1
  Zr  Zr55  1  0.171665  0.500793  0.428520  1
  Zr  Zr56  1  0.671665  0.500793  0.428520  1
  Zr  Zr57  1  0.591788  0.840663  0.417134  1
  Zr  Zr58  1  0.751545  0.160721  0.440039  1
  Zr  Zr59  1  0.091788  0.840663  0.417134  1
  Zr  Zr60  1  0.251545  0.160721  0.440039  1
  Zr  Zr61  1  0.162377  0.640336  0.474875  1
  Zr  Zr62  1  0.662377  0.640336  0.474875  1
  Zr  Zr63  1  0.582363  0.980394  0.463383  1
  Zr  Zr64  1  1.002336  0.320420  0.451810  1
  Zr  Zr65  1  0.082363  0.980394  0.463383  1
  Zr  Zr66  1  0.502336  0.320420  0.451810  1
  Zr  Zr67  1  0.911426  0.480401  0.463380  1
  Zr  Zr68  1  0.411426  0.480401  0.463380  1
  Zr  Zr69  1  0.331459  0.820437  0.451779  1
  Zr  Zr70  1  0.491366  0.140343  0.474850  1
  Zr  Zr71  1  0.831459  0.820437  0.451779  1
  Zr  Zr72  1  0.991366  0.140343  0.474850  1
  Zr  Zr73  1  0.902167  0.619952  0.509712  1
  Zr  Zr74  1  0.402167  0.619952  0.509712  1
  Zr  Zr75  1  0.322243  0.960027  0.498181  1
  Zr  Zr76  1  0.742222  0.300098  0.486674  1
  Zr  Zr77  1  0.822243  0.960027  0.498181  1
  Zr  Zr78  1  0.242222  0.300098  0.486674  1
  Zr  Zr79  1  0.651193  0.460036  0.498178  1
  Zr  Zr80  1  0.151193  0.460036  0.498178  1
  Zr  Zr81  1  0.071269  0.800111  0.486647  1
  Zr  Zr82  1  0.231214  0.119965  0.509685  1
  Zr  Zr83  1  0.571269  0.800111  0.486647  1
  Zr  Zr84  1  0.731214  0.119965  0.509685  1
  Zr  Zr85  1  0.641977  0.599625  0.544580  1
  Zr  Zr86  1  0.141977  0.599625  0.544580  1
  Zr  Zr87  1  0.062010  0.939662  0.532979  1
  Zr  Zr88  1  0.482070  0.279720  0.521509  1
  Zr  Zr89  1  0.562010  0.939662  0.532979  1
  Zr  Zr90  1  0.982070  0.279720  0.521509  1
  Zr  Zr91  1  0.391073  0.439669  0.532976  1
  Zr  Zr92  1  0.891073  0.439669  0.532976  1
  Zr  Zr93  1  0.811059  0.779727  0.521484  1
  Zr  Zr94  1  0.971100  0.099642  0.544549  1
  Zr  Zr95  1  0.311059  0.779727  0.521484  1
  Zr  Zr96  1  0.471100  0.099642  0.544549  1
  Zr  Zr97  1  0.381648  0.579400  0.579225  1
  Zr  Zr98  1  0.881648  0.579400  0.579225  1
  Zr  Zr99  1  0.801771  0.919270  0.567839  1
  Zr  Zr100  1  0.221891  0.259341  0.556320  1
  Zr  Zr101  1  0.301771  0.919270  0.567839  1
  Zr  Zr102  1  0.721891  0.259341  0.556320  1
  Zr  Zr103  1  0.130938  0.419281  0.567839  1
  Zr  Zr104  1  0.630938  0.419281  0.567839  1
  Zr  Zr105  1  0.550874  0.759350  0.556296  1
  Zr  Zr106  1  0.711233  0.079414  0.579191  1
  Zr  Zr107  1  0.050874  0.759350  0.556296  1
  Zr  Zr108  1  0.211233  0.079414  0.579191  1
  Zr  Zr109  1  0.120980  0.558819  0.614189  1
  Zr  Zr110  1  0.620980  0.558819  0.614189  1
  Zr  Zr111  1  0.541350  0.898712  0.602503  1
  Zr  Zr112  1  0.961874  0.238995  0.591367  1
  Zr  Zr113  1  0.041350  0.898712  0.602503  1
  Zr  Zr114  1  0.461874  0.238995  0.591367  1
  Zr  Zr115  1  0.870809  0.398725  0.602501  1
  Zr  Zr116  1  0.370809  0.398725  0.602501  1
  Zr  Zr117  1  0.290550  0.738993  0.591344  1
  Zr  Zr118  1  0.451358  0.058841  0.614142  1
  Zr  Zr119  1  0.790550  0.738993  0.591344  1
  Zr  Zr120  1  0.951358  0.058841  0.614142  1
  Zr  Zr121  1  0.861020  0.538818  0.647963  1
  Zr  Zr122  1  0.361020  0.538818  0.647963  1
  Zr  Zr123  1  0.281513  0.879258  0.637416  1
  Zr  Zr124  1  0.701664  0.218753  0.626073  1
  Zr  Zr125  1  0.781513  0.879258  0.637416  1
  Zr  Zr126  1  0.201664  0.218753  0.626073  1
  Zr  Zr127  1  0.611204  0.379249  0.637425  1
  Zr  Zr128  1  0.111204  0.379249  0.637425  1
  Zr  Zr129  1  0.030542  0.718775  0.626053  1
  Zr  Zr130  1  0.191345  0.038824  0.647920  1
  Zr  Zr131  1  0.530542  0.718775  0.626053  1
  Zr  Zr132  1  0.691345  0.038824  0.647920  1
  Zr  Zr133  1  0.599765  0.520034  0.683784  1
  Zr  Zr134  1  0.099765  0.520034  0.683784  1
  Zr  Zr135  1  0.020011  0.857461  0.671523  1
  Zr  Zr136  1  0.442412  0.197007  0.660973  1
  Zr  Zr137  1  0.520011  0.857461  0.671523  1
  Zr  Zr138  1  0.942412  0.197007  0.660973  1
  Zr  Zr139  1  0.350942  0.357486  0.671513  1
  Zr  Zr140  1  0.850942  0.357486  0.671513  1
  Zr  Zr141  1  0.768052  0.697076  0.660960  1
  Zr  Zr142  1  0.933973  0.020020  0.683715  1
  Zr  Zr143  1  0.268052  0.697076  0.660960  1
  Zr  Zr144  1  0.433973  0.020020  0.683715  1
  Zr  Zr145  1  0.335223  0.496374  0.713302  1
  Zr  Zr146  1  0.835223  0.496374  0.713302  1
  Zr  Zr147  1  0.761125  0.837897  0.704338  1
  Zr  Zr148  1  0.185756  0.179040  0.694965  1
  Zr  Zr149  1  0.261125  0.837897  0.704338  1
  Zr  Zr150  1  0.685756  0.179040  0.694965  1
  Zr  Zr151  1  0.090034  0.337764  0.704346  1
  Zr  Zr152  1  0.590034  0.337764  0.704346  1
  Zr  Zr153  1  0.506689  0.678957  0.694939  1
  Zr  Zr154  1  0.674949  0.996583  0.713259  1
  Zr  Zr155  1  1.006689  0.678957  0.694939  1
  Zr  Zr156  1  0.174949  0.996583  0.713259  1
