# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   22.88046656
_cell_length_b   12.90604635
_cell_length_c   47.39245511
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   69.05852593
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr252
_cell_volume   13070.4057905
_cell_formula_units_Z   252
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  0.707604  0.648365  0.331051  1
  Zr  Zr2  1  0.374271  0.648365  0.331051  1
  Zr  Zr3  1  0.576692  0.313724  0.289727  1
  Zr  Zr4  1  0.725211  0.232887  0.309480  1
  Zr  Zr5  1  0.040938  0.648365  0.331051  1
  Zr  Zr6  1  0.243359  0.313724  0.289727  1
  Zr  Zr7  1  0.391877  0.232887  0.309480  1
  Zr  Zr8  1  0.540938  0.148365  0.331051  1
  Zr  Zr9  1  0.743359  0.813724  0.289727  1
  Zr  Zr10  1  0.910026  0.313724  0.289727  1
  Zr  Zr11  1  0.058544  0.232887  0.309480  1
  Zr  Zr12  1  0.207604  0.148365  0.331051  1
  Zr  Zr13  1  0.410026  0.813724  0.289727  1
  Zr  Zr14  1  0.558544  0.732887  0.309480  1
  Zr  Zr15  1  0.874271  0.148365  0.331051  1
  Zr  Zr16  1  0.076692  0.813724  0.289727  1
  Zr  Zr17  1  0.225211  0.732887  0.309480  1
  Zr  Zr18  1  0.891877  0.732887  0.309480  1
  Zr  Zr19  1  0.624271  0.898365  0.331051  1
  Zr  Zr20  1  0.290938  0.898365  0.331051  1
  Zr  Zr21  1  0.493359  0.563724  0.289727  1
  Zr  Zr22  1  0.641877  0.482887  0.309480  1
  Zr  Zr23  1  0.957604  0.898365  0.331051  1
  Zr  Zr24  1  0.160026  0.563724  0.289727  1
  Zr  Zr25  1  0.308544  0.482887  0.309480  1
  Zr  Zr26  1  0.457604  0.398365  0.331051  1
  Zr  Zr27  1  0.660026  0.063724  0.289727  1
  Zr  Zr28  1  0.826692  0.563724  0.289727  1
  Zr  Zr29  1  0.975211  0.482887  0.309480  1
  Zr  Zr30  1  0.124271  0.398365  0.331051  1
  Zr  Zr31  1  0.326692  0.063724  0.289727  1
  Zr  Zr32  1  0.475211  0.982887  0.309480  1
  Zr  Zr33  1  0.790938  0.398365  0.331051  1
  Zr  Zr34  1  0.993359  0.063724  0.289727  1
  Zr  Zr35  1  0.141877  0.982887  0.309480  1
  Zr  Zr36  1  0.808544  0.982887  0.309480  1
  Zr  Zr37  1  0.659803  0.882770  0.395226  1
  Zr  Zr38  1  0.326470  0.882770  0.395226  1
  Zr  Zr39  1  0.524461  0.562088  0.352393  1
  Zr  Zr40  1  0.675310  0.473494  0.373665  1
  Zr  Zr41  1  0.993137  0.882770  0.395226  1
  Zr  Zr42  1  0.191127  0.562088  0.352393  1
  Zr  Zr43  1  0.341976  0.473494  0.373665  1
  Zr  Zr44  1  0.493137  0.382770  0.395226  1
  Zr  Zr45  1  0.691127  0.062088  0.352393  1
  Zr  Zr46  1  0.857794  0.562088  0.352393  1
  Zr  Zr47  1  0.008643  0.473494  0.373665  1
  Zr  Zr48  1  0.159803  0.382770  0.395226  1
  Zr  Zr49  1  0.357794  0.062088  0.352393  1
  Zr  Zr50  1  0.508643  0.973494  0.373665  1
  Zr  Zr51  1  0.826470  0.382770  0.395226  1
  Zr  Zr52  1  0.024461  0.062088  0.352393  1
  Zr  Zr53  1  0.175310  0.973494  0.373665  1
  Zr  Zr54  1  0.841976  0.973494  0.373665  1
  Zr  Zr55  1  0.576470  0.132770  0.395226  1
  Zr  Zr56  1  0.243137  0.132770  0.395226  1
  Zr  Zr57  1  0.441127  0.812088  0.352393  1
  Zr  Zr58  1  0.591976  0.723494  0.373665  1
  Zr  Zr59  1  0.909803  0.132770  0.395226  1
  Zr  Zr60  1  0.107794  0.812088  0.352393  1
  Zr  Zr61  1  0.258643  0.723494  0.373665  1
  Zr  Zr62  1  0.409803  0.632770  0.395226  1
  Zr  Zr63  1  0.607794  0.312088  0.352393  1
  Zr  Zr64  1  0.774461  0.812088  0.352393  1
  Zr  Zr65  1  0.925310  0.723494  0.373665  1
  Zr  Zr66  1  0.076470  0.632770  0.395226  1
  Zr  Zr67  1  0.274461  0.312088  0.352393  1
  Zr  Zr68  1  0.425310  0.223494  0.373665  1
  Zr  Zr69  1  0.743137  0.632770  0.395226  1
  Zr  Zr70  1  0.941127  0.312088  0.352393  1
  Zr  Zr71  1  0.091976  0.223494  0.373665  1
  Zr  Zr72  1  0.758643  0.223494  0.373665  1
  Zr  Zr73  1  0.616450  0.098834  0.458169  1
  Zr  Zr74  1  0.283116  0.098834  0.458169  1
  Zr  Zr75  1  0.478406  0.789581  0.416145  1
  Zr  Zr76  1  0.630506  0.694816  0.437199  1
  Zr  Zr77  1  0.949783  0.098834  0.458169  1
  Zr  Zr78  1  0.145072  0.789581  0.416145  1
  Zr  Zr79  1  0.297173  0.694816  0.437199  1
  Zr  Zr80  1  0.449783  0.598834  0.458169  1
  Zr  Zr81  1  0.645072  0.289581  0.416145  1
  Zr  Zr82  1  0.811739  0.789581  0.416145  1
  Zr  Zr83  1  0.963840  0.694816  0.437199  1
  Zr  Zr84  1  0.116450  0.598834  0.458169  1
  Zr  Zr85  1  0.311739  0.289581  0.416145  1
  Zr  Zr86  1  0.463840  0.194816  0.437199  1
  Zr  Zr87  1  0.783116  0.598834  0.458169  1
  Zr  Zr88  1  0.978406  0.289581  0.416145  1
  Zr  Zr89  1  0.130506  0.194816  0.437199  1
  Zr  Zr90  1  0.797173  0.194816  0.437199  1
  Zr  Zr91  1  0.533116  0.348834  0.458169  1
  Zr  Zr92  1  0.199783  0.348834  0.458169  1
  Zr  Zr93  1  0.395072  0.039581  0.416145  1
  Zr  Zr94  1  0.547173  0.944816  0.437199  1
  Zr  Zr95  1  0.866450  0.348834  0.458169  1
  Zr  Zr96  1  0.061739  0.039581  0.416145  1
  Zr  Zr97  1  0.213840  0.944816  0.437199  1
  Zr  Zr98  1  0.366450  0.848834  0.458169  1
  Zr  Zr99  1  0.561739  0.539581  0.416145  1
  Zr  Zr100  1  0.728406  0.039581  0.416145  1
  Zr  Zr101  1  0.880506  0.944816  0.437199  1
  Zr  Zr102  1  0.033116  0.848834  0.458169  1
  Zr  Zr103  1  0.228406  0.539581  0.416145  1
  Zr  Zr104  1  0.380506  0.444816  0.437199  1
  Zr  Zr105  1  0.699783  0.848834  0.458169  1
  Zr  Zr106  1  0.895072  0.539581  0.416145  1
  Zr  Zr107  1  0.047173  0.444816  0.437199  1
  Zr  Zr108  1  0.713840  0.444816  0.437199  1
  Zr  Zr109  1  0.574455  0.308879  0.520913  1
  Zr  Zr110  1  0.241122  0.308879  0.520913  1
  Zr  Zr111  1  0.435715  0.002348  0.479066  1
  Zr  Zr112  1  0.588418  0.905613  0.499990  1
  Zr  Zr113  1  0.907788  0.308879  0.520913  1
  Zr  Zr114  1  0.102381  0.002348  0.479066  1
  Zr  Zr115  1  0.255085  0.905613  0.499990  1
  Zr  Zr116  1  0.407788  0.808879  0.520913  1
  Zr  Zr117  1  0.602381  0.502348  0.479066  1
  Zr  Zr118  1  0.769048  0.002348  0.479066  1
  Zr  Zr119  1  0.921751  0.905613  0.499990  1
  Zr  Zr120  1  0.074455  0.808879  0.520913  1
  Zr  Zr121  1  0.269048  0.502348  0.479066  1
  Zr  Zr122  1  0.421751  0.405613  0.499990  1
  Zr  Zr123  1  0.741122  0.808879  0.520913  1
  Zr  Zr124  1  0.935715  0.502348  0.479066  1
  Zr  Zr125  1  0.088418  0.405613  0.499990  1
  Zr  Zr126  1  0.755085  0.405613  0.499990  1
  Zr  Zr127  1  0.491122  0.558879  0.520913  1
  Zr  Zr128  1  0.157788  0.558879  0.520913  1
  Zr  Zr129  1  0.352381  0.252348  0.479066  1
  Zr  Zr130  1  0.505085  0.155613  0.499990  1
  Zr  Zr131  1  0.824455  0.558879  0.520913  1
  Zr  Zr132  1  0.019048  0.252348  0.479066  1
  Zr  Zr133  1  0.171751  0.155613  0.499990  1
  Zr  Zr134  1  0.324455  0.058879  0.520913  1
  Zr  Zr135  1  0.519048  0.752348  0.479066  1
  Zr  Zr136  1  0.685715  0.252348  0.479066  1
  Zr  Zr137  1  0.838418  0.155613  0.499990  1
  Zr  Zr138  1  0.991122  0.058879  0.520913  1
  Zr  Zr139  1  0.185715  0.752348  0.479066  1
  Zr  Zr140  1  0.338418  0.655613  0.499990  1
  Zr  Zr141  1  0.657788  0.058879  0.520913  1
  Zr  Zr142  1  0.852381  0.752348  0.479066  1
  Zr  Zr143  1  0.005085  0.655613  0.499990  1
  Zr  Zr144  1  0.671751  0.655613  0.499990  1
  Zr  Zr145  1  0.531764  0.521646  0.583834  1
  Zr  Zr146  1  0.198430  0.521646  0.583834  1
  Zr  Zr147  1  0.393720  0.212393  0.541810  1
  Zr  Zr148  1  0.546330  0.116410  0.562780  1
  Zr  Zr149  1  0.865097  0.521646  0.583834  1
  Zr  Zr150  1  0.060386  0.212393  0.541810  1
  Zr  Zr151  1  0.212997  0.116410  0.562780  1
  Zr  Zr152  1  0.365097  0.021646  0.583834  1
  Zr  Zr153  1  0.560386  0.712393  0.541810  1
  Zr  Zr154  1  0.727053  0.212393  0.541810  1
  Zr  Zr155  1  0.879663  0.116410  0.562780  1
  Zr  Zr156  1  0.031764  0.021646  0.583834  1
  Zr  Zr157  1  0.227053  0.712393  0.541810  1
  Zr  Zr158  1  0.379663  0.616410  0.562780  1
  Zr  Zr159  1  0.698430  0.021646  0.583834  1
  Zr  Zr160  1  0.893720  0.712393  0.541810  1
  Zr  Zr161  1  0.046330  0.616410  0.562780  1
  Zr  Zr162  1  0.712997  0.616410  0.562780  1
  Zr  Zr163  1  0.448430  0.771646  0.583834  1
  Zr  Zr164  1  0.115097  0.771646  0.583834  1
  Zr  Zr165  1  0.310386  0.462393  0.541810  1
  Zr  Zr166  1  0.462997  0.366410  0.562780  1
  Zr  Zr167  1  0.781764  0.771646  0.583834  1
  Zr  Zr168  1  0.977053  0.462393  0.541810  1
  Zr  Zr169  1  0.129663  0.366410  0.562780  1
  Zr  Zr170  1  0.281764  0.271646  0.583834  1
  Zr  Zr171  1  0.477053  0.962393  0.541810  1
  Zr  Zr172  1  0.643720  0.462393  0.541810  1
  Zr  Zr173  1  0.796330  0.366410  0.562780  1
  Zr  Zr174  1  0.948430  0.271646  0.583834  1
  Zr  Zr175  1  0.143720  0.962393  0.541810  1
  Zr  Zr176  1  0.296330  0.866410  0.562780  1
  Zr  Zr177  1  0.615097  0.271646  0.583834  1
  Zr  Zr178  1  0.810386  0.962393  0.541810  1
  Zr  Zr179  1  0.962997  0.866410  0.562780  1
  Zr  Zr180  1  0.629663  0.866410  0.562780  1
  Zr  Zr181  1  0.485709  0.749138  0.647586  1
  Zr  Zr182  1  0.152376  0.749138  0.647586  1
  Zr  Zr183  1  0.350366  0.428456  0.604753  1
  Zr  Zr184  1  0.501527  0.337733  0.626315  1
  Zr  Zr185  1  0.819042  0.749138  0.647586  1
  Zr  Zr186  1  0.017033  0.428456  0.604753  1
  Zr  Zr187  1  0.168193  0.337733  0.626315  1
  Zr  Zr188  1  0.319042  0.249138  0.647586  1
  Zr  Zr189  1  0.517033  0.928456  0.604753  1
  Zr  Zr190  1  0.683699  0.428456  0.604753  1
  Zr  Zr191  1  0.834860  0.337733  0.626315  1
  Zr  Zr192  1  0.985709  0.249138  0.647586  1
  Zr  Zr193  1  0.183699  0.928456  0.604753  1
  Zr  Zr194  1  0.334860  0.837733  0.626315  1
  Zr  Zr195  1  0.652376  0.249138  0.647586  1
  Zr  Zr196  1  0.850366  0.928456  0.604753  1
  Zr  Zr197  1  1.001527  0.837733  0.626315  1
  Zr  Zr198  1  0.668193  0.837733  0.626315  1
  Zr  Zr199  1  0.402376  -0.000862  0.647586  1
  Zr  Zr200  1  0.069042  -0.000862  0.647586  1
  Zr  Zr201  1  0.267033  0.678456  0.604753  1
  Zr  Zr202  1  0.418193  0.587733  0.626315  1
  Zr  Zr203  1  0.735709  -0.000862  0.647586  1
  Zr  Zr204  1  0.933699  0.678456  0.604753  1
  Zr  Zr205  1  0.084860  0.587733  0.626315  1
  Zr  Zr206  1  0.235709  0.499138  0.647586  1
  Zr  Zr207  1  0.433699  0.178456  0.604753  1
  Zr  Zr208  1  0.600366  0.678456  0.604753  1
  Zr  Zr209  1  0.751527  0.587733  0.626315  1
  Zr  Zr210  1  0.902376  0.499138  0.647586  1
  Zr  Zr211  1  0.100366  0.178456  0.604753  1
  Zr  Zr212  1  0.251527  0.087733  0.626315  1
  Zr  Zr213  1  0.569042  0.499138  0.647586  1
  Zr  Zr214  1  0.767033  0.178456  0.604753  1
  Zr  Zr215  1  0.918193  0.087733  0.626315  1
  Zr  Zr216  1  0.584860  0.087733  0.626315  1
  Zr  Zr217  1  0.433477  0.997503  0.710252  1
  Zr  Zr218  1  0.100144  0.997503  0.710252  1
  Zr  Zr219  1  0.302565  0.662861  0.668928  1
  Zr  Zr220  1  0.451625  0.578339  0.690499  1
  Zr  Zr221  1  0.766810  0.997503  0.710252  1
  Zr  Zr222  1  0.969232  0.662861  0.668928  1
  Zr  Zr223  1  0.118292  0.578339  0.690499  1
  Zr  Zr224  1  0.266810  0.497503  0.710252  1
  Zr  Zr225  1  0.469232  0.162861  0.668928  1
  Zr  Zr226  1  0.635899  0.662861  0.668928  1
  Zr  Zr227  1  0.784959  0.578339  0.690499  1
  Zr  Zr228  1  0.933477  0.497503  0.710252  1
  Zr  Zr229  1  0.135899  0.162861  0.668928  1
  Zr  Zr230  1  0.284959  0.078339  0.690499  1
  Zr  Zr231  1  0.600144  0.497503  0.710252  1
  Zr  Zr232  1  0.802565  0.162861  0.668928  1
  Zr  Zr233  1  0.951625  0.078339  0.690499  1
  Zr  Zr234  1  0.618292  0.078339  0.690499  1
  Zr  Zr235  1  0.350144  0.247503  0.710252  1
  Zr  Zr236  1  0.016810  0.247503  0.710252  1
  Zr  Zr237  1  0.219232  0.912861  0.668928  1
  Zr  Zr238  1  0.368292  0.828339  0.690499  1
  Zr  Zr239  1  0.683477  0.247503  0.710252  1
  Zr  Zr240  1  0.885899  0.912861  0.668928  1
  Zr  Zr241  1  0.034959  0.828339  0.690499  1
  Zr  Zr242  1  0.183477  0.747503  0.710252  1
  Zr  Zr243  1  0.385899  0.412861  0.668928  1
  Zr  Zr244  1  0.552565  0.912861  0.668928  1
  Zr  Zr245  1  0.701625  0.828339  0.690499  1
  Zr  Zr246  1  0.850144  0.747503  0.710252  1
  Zr  Zr247  1  0.052565  0.412861  0.668928  1
  Zr  Zr248  1  0.201625  0.328339  0.690499  1
  Zr  Zr249  1  0.516810  0.747503  0.710252  1
  Zr  Zr250  1  0.719232  0.412861  0.668928  1
  Zr  Zr251  1  0.868292  0.328339  0.690499  1
  Zr  Zr252  1  0.534959  0.328339  0.690499  1
