# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.68287519
_cell_length_b   14.17598381
_cell_length_c   46.78330059
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   126.04968482
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr168
_cell_volume   8945.3789537
_cell_formula_units_Z   168
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  0.880398  0.311183  0.301429  1
  Zr  Zr2  1  0.547064  0.311183  0.301429  1
  Zr  Zr3  1  0.478943  0.841954  0.287136  1
  Zr  Zr4  1  0.213731  0.311183  0.301429  1
  Zr  Zr5  1  0.145610  0.841954  0.287136  1
  Zr  Zr6  1  0.812276  0.841954  0.287136  1
  Zr  Zr7  1  0.461622  0.043953  0.307527  1
  Zr  Zr8  1  0.128288  0.043953  0.307527  1
  Zr  Zr9  1  0.064062  0.576506  0.293626  1
  Zr  Zr10  1  0.794955  0.043953  0.307527  1
  Zr  Zr11  1  0.730729  0.576506  0.293626  1
  Zr  Zr12  1  0.397395  0.576506  0.293626  1
  Zr  Zr13  1  0.683585  0.250714  0.330154  1
  Zr  Zr14  1  0.350251  0.250714  0.330154  1
  Zr  Zr15  1  0.282325  0.778469  0.315058  1
  Zr  Zr16  1  0.016918  0.250714  0.330154  1
  Zr  Zr17  1  0.948992  0.778469  0.315058  1
  Zr  Zr18  1  0.615658  0.778469  0.315058  1
  Zr  Zr19  1  0.271089  0.989430  0.339169  1
  Zr  Zr20  1  0.937755  0.989430  0.339169  1
  Zr  Zr21  1  0.867493  0.515778  0.322574  1
  Zr  Zr22  1  0.604422  0.989430  0.339169  1
  Zr  Zr23  1  0.534160  0.515778  0.322574  1
  Zr  Zr24  1  0.200826  0.515778  0.322574  1
  Zr  Zr25  1  0.488949  0.193272  0.362830  1
  Zr  Zr26  1  0.155616  0.193272  0.362830  1
  Zr  Zr27  1  0.087167  0.723236  0.347470  1
  Zr  Zr28  1  0.822283  0.193272  0.362830  1
  Zr  Zr29  1  0.753834  0.723236  0.347470  1
  Zr  Zr30  1  0.420500  0.723236  0.347470  1
  Zr  Zr31  1  0.075224  0.927797  0.369904  1
  Zr  Zr32  1  0.741890  0.927797  0.369904  1
  Zr  Zr33  1  0.672828  0.458330  0.355119  1
  Zr  Zr34  1  0.408557  0.927797  0.369904  1
  Zr  Zr35  1  0.339494  0.458330  0.355119  1
  Zr  Zr36  1  0.006161  0.458330  0.355119  1
  Zr  Zr37  1  0.290855  0.133300  0.393967  1
  Zr  Zr38  1  0.957522  0.133300  0.393967  1
  Zr  Zr39  1  0.888846  0.662269  0.378277  1
  Zr  Zr40  1  0.624188  0.133300  0.393967  1
  Zr  Zr41  1  0.555512  0.662269  0.378277  1
  Zr  Zr42  1  0.222179  0.662269  0.378277  1
  Zr  Zr43  1  0.879816  0.868824  0.401999  1
  Zr  Zr44  1  0.546483  0.868824  0.401999  1
  Zr  Zr45  1  0.476703  0.397124  0.385754  1
  Zr  Zr46  1  0.213150  0.868824  0.401999  1
  Zr  Zr47  1  0.143370  0.397124  0.385754  1
  Zr  Zr48  1  0.810037  0.397124  0.385754  1
  Zr  Zr49  1  0.094692  0.074487  0.425231  1
  Zr  Zr50  1  0.761359  0.074487  0.425231  1
  Zr  Zr51  1  0.692428  0.603814  0.409837  1
  Zr  Zr52  1  0.428026  0.074487  0.425231  1
  Zr  Zr53  1  0.359094  0.603814  0.409837  1
  Zr  Zr54  1  0.025761  0.603814  0.409837  1
  Zr  Zr55  1  0.683902  0.810057  0.433001  1
  Zr  Zr56  1  0.350568  0.810057  0.433001  1
  Zr  Zr57  1  0.281747  0.339506  0.417576  1
  Zr  Zr58  1  0.017235  0.810057  0.433001  1
  Zr  Zr59  1  0.948413  0.339506  0.417576  1
  Zr  Zr60  1  0.615080  0.339506  0.417576  1
  Zr  Zr61  1  0.898588  0.015717  0.456693  1
  Zr  Zr62  1  0.565255  0.015717  0.456693  1
  Zr  Zr63  1  0.496462  0.544893  0.440917  1
  Zr  Zr64  1  0.231922  0.015717  0.456693  1
  Zr  Zr65  1  0.163129  0.544893  0.440917  1
  Zr  Zr66  1  0.829795  0.544893  0.440917  1
  Zr  Zr67  1  0.487724  0.750874  0.464462  1
  Zr  Zr68  1  0.154391  0.750874  0.464462  1
  Zr  Zr69  1  0.085732  0.280359  0.448737  1
  Zr  Zr70  1  0.821058  0.750874  0.464462  1
  Zr  Zr71  1  0.752399  0.280359  0.448737  1
  Zr  Zr72  1  0.419066  0.280359  0.448737  1
  Zr  Zr73  1  0.702341  0.956616  0.487913  1
  Zr  Zr74  1  0.369008  0.956616  0.487913  1
  Zr  Zr75  1  0.300379  0.486086  0.472365  1
  Zr  Zr76  1  0.035674  0.956616  0.487913  1
  Zr  Zr77  1  0.967046  0.486086  0.472365  1
  Zr  Zr78  1  0.633712  0.486086  0.472365  1
  Zr  Zr79  1  0.291658  0.692013  0.495744  1
  Zr  Zr80  1  0.958324  0.692013  0.495744  1
  Zr  Zr81  1  0.889612  0.221374  0.480098  1
  Zr  Zr82  1  0.624991  0.692013  0.495744  1
  Zr  Zr83  1  0.556278  0.221374  0.480098  1
  Zr  Zr84  1  0.222945  0.221374  0.480098  1
  Zr  Zr85  1  0.506334  0.897822  0.519283  1
  Zr  Zr86  1  0.173001  0.897822  0.519283  1
  Zr  Zr87  1  0.104288  0.427183  0.503638  1
  Zr  Zr88  1  0.839668  0.897822  0.519283  1
  Zr  Zr89  1  0.770955  0.427183  0.503638  1
  Zr  Zr90  1  0.437622  0.427183  0.503638  1
  Zr  Zr91  1  0.095567  0.633110  0.527017  1
  Zr  Zr92  1  0.762234  0.633110  0.527017  1
  Zr  Zr93  1  0.693605  0.162580  0.511469  1
  Zr  Zr94  1  0.428900  0.633110  0.527017  1
  Zr  Zr95  1  0.360272  0.162580  0.511469  1
  Zr  Zr96  1  0.026938  0.162580  0.511469  1
  Zr  Zr97  1  0.310214  0.838837  0.550645  1
  Zr  Zr98  1  0.976880  0.838837  0.550645  1
  Zr  Zr99  1  0.908222  0.368322  0.534920  1
  Zr  Zr100  1  0.643547  0.838837  0.550645  1
  Zr  Zr101  1  0.574889  0.368322  0.534920  1
  Zr  Zr102  1  0.241555  0.368322  0.534920  1
  Zr  Zr103  1  0.899484  0.574303  0.558465  1
  Zr  Zr104  1  0.566151  0.574303  0.558465  1
  Zr  Zr105  1  0.497358  0.103479  0.542689  1
  Zr  Zr106  1  0.232817  0.574303  0.558465  1
  Zr  Zr107  1  0.164025  0.103479  0.542689  1
  Zr  Zr108  1  0.830691  0.103479  0.542689  1
  Zr  Zr109  1  0.114199  0.779690  0.581806  1
  Zr  Zr110  1  0.780866  0.779690  0.581806  1
  Zr  Zr111  1  0.712044  0.309139  0.566381  1
  Zr  Zr112  1  0.447533  0.779690  0.581806  1
  Zr  Zr113  1  0.378711  0.309139  0.566381  1
  Zr  Zr114  1  0.045378  0.309139  0.566381  1
  Zr  Zr115  1  0.703518  0.515383  0.589545  1
  Zr  Zr116  1  0.370185  0.515383  0.589545  1
  Zr  Zr117  1  0.301254  0.044709  0.574151  1
  Zr  Zr118  1  0.036852  0.515383  0.589545  1
  Zr  Zr119  1  0.967921  0.044709  0.574151  1
  Zr  Zr120  1  0.634587  0.044709  0.574151  1
  Zr  Zr121  1  0.919243  0.722072  0.613628  1
  Zr  Zr122  1  0.585909  0.722072  0.613628  1
  Zr  Zr123  1  0.516130  0.250372  0.597383  1
  Zr  Zr124  1  0.252576  0.722072  0.613628  1
  Zr  Zr125  1  0.182796  0.250372  0.597383  1
  Zr  Zr126  1  0.849463  0.250372  0.597383  1
  Zr  Zr127  1  0.507100  0.456927  0.621105  1
  Zr  Zr128  1  0.173767  0.456927  0.621105  1
  Zr  Zr129  1  0.105091  0.985896  0.605415  1
  Zr  Zr130  1  0.840434  0.456927  0.621105  1
  Zr  Zr131  1  0.771758  0.985896  0.605415  1
  Zr  Zr132  1  0.438424  0.985896  0.605415  1
  Zr  Zr133  1  0.723118  0.660866  0.644262  1
  Zr  Zr134  1  0.389785  0.660866  0.644262  1
  Zr  Zr135  1  0.320723  0.191399  0.629478  1
  Zr  Zr136  1  0.056452  0.660866  0.644262  1
  Zr  Zr137  1  0.987389  0.191399  0.629478  1
  Zr  Zr138  1  0.654056  0.191399  0.629478  1
  Zr  Zr139  1  0.308779  0.395960  0.651911  1
  Zr  Zr140  1  0.975446  0.395960  0.651911  1
  Zr  Zr141  1  0.906997  0.925924  0.636552  1
  Zr  Zr142  1  0.642112  0.395960  0.651911  1
  Zr  Zr143  1  0.573663  0.925924  0.636552  1
  Zr  Zr144  1  0.240330  0.925924  0.636552  1
  Zr  Zr145  1  0.528453  0.603418  0.676808  1
  Zr  Zr146  1  0.195120  0.603418  0.676808  1
  Zr  Zr147  1  0.124857  0.129766  0.660213  1
  Zr  Zr148  1  0.861786  0.603418  0.676808  1
  Zr  Zr149  1  0.791524  0.129766  0.660213  1
  Zr  Zr150  1  0.458191  0.129766  0.660213  1
  Zr  Zr151  1  0.113621  0.340727  0.684324  1
  Zr  Zr152  1  0.780288  0.340727  0.684324  1
  Zr  Zr153  1  0.712361  0.868482  0.669228  1
  Zr  Zr154  1  0.446955  0.340727  0.684324  1
  Zr  Zr155  1  0.379028  0.868482  0.669228  1
  Zr  Zr156  1  0.045695  0.868482  0.669228  1
  Zr  Zr157  1  0.331884  0.542690  0.705756  1
  Zr  Zr158  1  0.998551  0.542690  0.705756  1
  Zr  Zr159  1  0.934324  0.075243  0.691855  1
  Zr  Zr160  1  0.665217  0.542690  0.705756  1
  Zr  Zr161  1  0.600991  0.075243  0.691855  1
  Zr  Zr162  1  0.267658  0.075243  0.691855  1
  Zr  Zr163  1  0.917003  0.277242  0.712246  1
  Zr  Zr164  1  0.583670  0.277242  0.712246  1
  Zr  Zr165  1  0.515548  0.808013  0.697953  1
  Zr  Zr166  1  0.250337  0.277242  0.712246  1
  Zr  Zr167  1  0.182215  0.808013  0.697953  1
  Zr  Zr168  1  0.848882  0.808013  0.697953  1
