# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   23.06788129
_cell_length_b   16.66489913
_cell_length_c   46.98796206
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   74.51516024
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr324
_cell_volume   17407.6190747
_cell_formula_units_Z   324
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  0.356061  0.475814  0.318250  1
  Zr  Zr2  1  0.856061  0.475814  0.318250  1
  Zr  Zr3  1  0.083842  0.499885  0.291126  1
  Zr  Zr4  1  0.189395  0.142480  0.318250  1
  Zr  Zr5  1  0.219510  0.488799  0.303930  1
  Zr  Zr6  1  0.417176  0.166552  0.291126  1
  Zr  Zr7  1  0.583842  0.499885  0.291126  1
  Zr  Zr8  1  0.689395  0.142480  0.318250  1
  Zr  Zr9  1  0.719510  0.488799  0.303930  1
  Zr  Zr10  1  0.917176  0.166552  0.291126  1
  Zr  Zr11  1  0.022728  0.809147  0.318250  1
  Zr  Zr12  1  0.052843  0.155466  0.303930  1
  Zr  Zr13  1  0.250509  0.833219  0.291126  1
  Zr  Zr14  1  0.386177  0.822133  0.303930  1
  Zr  Zr15  1  0.522728  0.809147  0.318250  1
  Zr  Zr16  1  0.552843  0.155466  0.303930  1
  Zr  Zr17  1  0.750509  0.833219  0.291126  1
  Zr  Zr18  1  0.886177  0.822133  0.303930  1
  Zr  Zr19  1  0.339904  0.660855  0.300038  1
  Zr  Zr20  1  0.839904  0.660855  0.300038  1
  Zr  Zr21  1  0.976156  0.646059  0.313392  1
  Zr  Zr22  1  0.173238  0.327522  0.300038  1
  Zr  Zr23  1  0.112508  0.633575  0.328557  1
  Zr  Zr24  1  0.309490  0.312726  0.313392  1
  Zr  Zr25  1  0.476156  0.646059  0.313392  1
  Zr  Zr26  1  0.673238  0.327522  0.300038  1
  Zr  Zr27  1  0.612508  0.633575  0.328557  1
  Zr  Zr28  1  0.809490  0.312726  0.313392  1
  Zr  Zr29  1  0.006571  0.994189  0.300038  1
  Zr  Zr30  1  0.945842  0.300242  0.328557  1
  Zr  Zr31  1  0.142823  0.979393  0.313392  1
  Zr  Zr32  1  0.279175  0.966908  0.328557  1
  Zr  Zr33  1  0.506571  0.994189  0.300038  1
  Zr  Zr34  1  0.445842  0.300242  0.328557  1
  Zr  Zr35  1  0.642823  0.979393  0.313392  1
  Zr  Zr36  1  0.779175  0.966908  0.328557  1
  Zr  Zr37  1  0.268614  0.434554  0.365307  1
  Zr  Zr38  1  0.768614  0.434554  0.365307  1
  Zr  Zr39  1  0.992870  0.462149  0.332948  1
  Zr  Zr40  1  0.101948  0.101221  0.365307  1
  Zr  Zr41  1  0.131049  0.449195  0.350542  1
  Zr  Zr42  1  0.326203  0.128816  0.332948  1
  Zr  Zr43  1  0.492870  0.462149  0.332948  1
  Zr  Zr44  1  0.601948  0.101221  0.365307  1
  Zr  Zr45  1  0.631049  0.449195  0.350542  1
  Zr  Zr46  1  0.826203  0.128816  0.332948  1
  Zr  Zr47  1  0.935281  0.767887  0.365307  1
  Zr  Zr48  1  0.964383  0.115861  0.350542  1
  Zr  Zr49  1  0.159536  0.795483  0.332948  1
  Zr  Zr50  1  0.297716  0.782528  0.350542  1
  Zr  Zr51  1  0.435281  0.767887  0.365307  1
  Zr  Zr52  1  0.464383  0.115861  0.350542  1
  Zr  Zr53  1  0.659536  0.795483  0.332948  1
  Zr  Zr54  1  0.797716  0.782528  0.350542  1
  Zr  Zr55  1  0.249589  0.620277  0.344066  1
  Zr  Zr56  1  0.749589  0.620277  0.344066  1
  Zr  Zr57  1  0.887756  0.605002  0.360782  1
  Zr  Zr58  1  0.082922  0.286944  0.344066  1
  Zr  Zr59  1  0.024991  0.591428  0.376259  1
  Zr  Zr60  1  0.221089  0.271669  0.360782  1
  Zr  Zr61  1  0.387756  0.605002  0.360782  1
  Zr  Zr62  1  0.582922  0.286944  0.344066  1
  Zr  Zr63  1  0.524991  0.591428  0.376259  1
  Zr  Zr64  1  0.721089  0.271669  0.360782  1
  Zr  Zr65  1  0.916255  0.953611  0.344066  1
  Zr  Zr66  1  0.858325  0.258095  0.376259  1
  Zr  Zr67  1  0.054423  0.938336  0.360782  1
  Zr  Zr68  1  0.191658  0.924761  0.376259  1
  Zr  Zr69  1  0.416255  0.953611  0.344066  1
  Zr  Zr70  1  0.358325  0.258095  0.376259  1
  Zr  Zr71  1  0.554423  0.938336  0.360782  1
  Zr  Zr72  1  0.691658  0.924761  0.376259  1
  Zr  Zr73  1  0.180325  0.392858  0.413666  1
  Zr  Zr74  1  0.680325  0.392858  0.413666  1
  Zr  Zr75  1  0.905818  0.420085  0.380915  1
  Zr  Zr76  1  0.013658  0.059525  0.413666  1
  Zr  Zr77  1  0.042631  0.406668  0.397198  1
  Zr  Zr78  1  0.239151  0.086752  0.380915  1
  Zr  Zr79  1  0.405818  0.420085  0.380915  1
  Zr  Zr80  1  0.513658  0.059525  0.413666  1
  Zr  Zr81  1  0.542631  0.406668  0.397198  1
  Zr  Zr82  1  0.739151  0.086752  0.380915  1
  Zr  Zr83  1  0.846991  0.726191  0.413666  1
  Zr  Zr84  1  0.875964  0.073334  0.397198  1
  Zr  Zr85  1  0.072485  0.753418  0.380915  1
  Zr  Zr86  1  0.209298  0.740001  0.397198  1
  Zr  Zr87  1  0.346991  0.726191  0.413666  1
  Zr  Zr88  1  0.375964  0.073334  0.397198  1
  Zr  Zr89  1  0.572485  0.753418  0.380915  1
  Zr  Zr90  1  0.709298  0.740001  0.397198  1
  Zr  Zr91  1  0.163112  0.578315  0.392343  1
  Zr  Zr92  1  0.663112  0.578315  0.392343  1
  Zr  Zr93  1  0.800336  0.563875  0.408326  1
  Zr  Zr94  1  0.996445  0.244982  0.392343  1
  Zr  Zr95  1  0.937737  0.549686  0.424286  1
  Zr  Zr96  1  0.133670  0.230542  0.408326  1
  Zr  Zr97  1  0.300336  0.563875  0.408326  1
  Zr  Zr98  1  0.496445  0.244982  0.392343  1
  Zr  Zr99  1  0.437737  0.549686  0.424286  1
  Zr  Zr100  1  0.633670  0.230542  0.408326  1
  Zr  Zr101  1  0.829778  0.911649  0.392343  1
  Zr  Zr102  1  0.771070  0.216353  0.424286  1
  Zr  Zr103  1  0.967003  0.897208  0.408326  1
  Zr  Zr104  1  0.104403  0.883020  0.424286  1
  Zr  Zr105  1  0.329778  0.911649  0.392343  1
  Zr  Zr106  1  0.271070  0.216353  0.424286  1
  Zr  Zr107  1  0.467003  0.897208  0.408326  1
  Zr  Zr108  1  0.604403  0.883020  0.424286  1
  Zr  Zr109  1  0.092014  0.351335  0.461264  1
  Zr  Zr110  1  0.592014  0.351335  0.461264  1
  Zr  Zr111  1  0.817566  0.378992  0.429262  1
  Zr  Zr112  1  0.925347  0.018002  0.461264  1
  Zr  Zr113  1  0.954677  0.365179  0.445257  1
  Zr  Zr114  1  0.150899  0.045658  0.429262  1
  Zr  Zr115  1  0.317566  0.378992  0.429262  1
  Zr  Zr116  1  0.425347  0.018002  0.461264  1
  Zr  Zr117  1  0.454677  0.365179  0.445257  1
  Zr  Zr118  1  0.650899  0.045658  0.429262  1
  Zr  Zr119  1  0.758680  0.684669  0.461264  1
  Zr  Zr120  1  0.788011  0.031845  0.445257  1
  Zr  Zr121  1  0.984232  0.712325  0.429262  1
  Zr  Zr122  1  0.121344  0.698512  0.445257  1
  Zr  Zr123  1  0.258680  0.684669  0.461264  1
  Zr  Zr124  1  0.288011  0.031845  0.445257  1
  Zr  Zr125  1  0.484232  0.712325  0.429262  1
  Zr  Zr126  1  0.621344  0.698512  0.445257  1
  Zr  Zr127  1  0.074967  0.536202  0.440161  1
  Zr  Zr128  1  0.574967  0.536202  0.440161  1
  Zr  Zr129  1  0.712327  0.522436  0.456247  1
  Zr  Zr130  1  0.908301  0.202869  0.440161  1
  Zr  Zr131  1  0.849619  0.508435  0.472220  1
  Zr  Zr132  1  0.045660  0.189103  0.456247  1
  Zr  Zr133  1  0.212327  0.522436  0.456247  1
  Zr  Zr134  1  0.408301  0.202869  0.440161  1
  Zr  Zr135  1  0.349619  0.508435  0.472220  1
  Zr  Zr136  1  0.545660  0.189103  0.456247  1
  Zr  Zr137  1  0.741634  0.869536  0.440161  1
  Zr  Zr138  1  0.682953  0.175102  0.472220  1
  Zr  Zr139  1  0.878993  0.855769  0.456247  1
  Zr  Zr140  1  0.016286  0.841769  0.472220  1
  Zr  Zr141  1  0.241634  0.869536  0.440161  1
  Zr  Zr142  1  0.182953  0.175102  0.472220  1
  Zr  Zr143  1  0.378993  0.855769  0.456247  1
  Zr  Zr144  1  0.516286  0.841769  0.472220  1
  Zr  Zr145  1  1.003926  0.309769  0.509215  1
  Zr  Zr146  1  0.503926  0.309769  0.509215  1
  Zr  Zr147  1  0.729453  0.337338  0.477289  1
  Zr  Zr148  1  0.837259  0.976435  0.509215  1
  Zr  Zr149  1  0.866690  0.323528  0.493227  1
  Zr  Zr150  1  0.062786  0.004004  0.477289  1
  Zr  Zr151  1  0.229453  0.337338  0.477289  1
  Zr  Zr152  1  0.337259  0.976435  0.509215  1
  Zr  Zr153  1  0.366690  0.323528  0.493227  1
  Zr  Zr154  1  0.562786  0.004004  0.477289  1
  Zr  Zr155  1  0.670593  0.643102  0.509215  1
  Zr  Zr156  1  0.700023  0.990195  0.493227  1
  Zr  Zr157  1  0.896120  0.670671  0.477289  1
  Zr  Zr158  1  0.033357  0.656862  0.493227  1
  Zr  Zr159  1  0.170593  0.643102  0.509215  1
  Zr  Zr160  1  0.200023  0.990195  0.493227  1
  Zr  Zr161  1  0.396120  0.670671  0.477289  1
  Zr  Zr162  1  0.533357  0.656862  0.493227  1
  Zr  Zr163  1  0.986988  0.494538  0.488189  1
  Zr  Zr164  1  0.486988  0.494538  0.488189  1
  Zr  Zr165  1  0.624224  0.480779  0.504176  1
  Zr  Zr166  1  0.820321  0.161205  0.488189  1
  Zr  Zr167  1  0.761461  0.466969  0.520115  1
  Zr  Zr168  1  0.957557  0.147445  0.504176  1
  Zr  Zr169  1  0.124224  0.480779  0.504176  1
  Zr  Zr170  1  0.320321  0.161205  0.488189  1
  Zr  Zr171  1  0.261461  0.466969  0.520115  1
  Zr  Zr172  1  0.457557  0.147445  0.504176  1
  Zr  Zr173  1  0.653654  0.827872  0.488189  1
  Zr  Zr174  1  0.594794  0.133636  0.520115  1
  Zr  Zr175  1  0.790890  0.814112  0.504176  1
  Zr  Zr176  1  0.928127  0.800303  0.520115  1
  Zr  Zr177  1  0.153654  0.827872  0.488189  1
  Zr  Zr178  1  0.094794  0.133636  0.520115  1
  Zr  Zr179  1  0.290890  0.814112  0.504176  1
  Zr  Zr180  1  0.428127  0.800303  0.520115  1
  Zr  Zr181  1  0.915946  0.268105  0.557242  1
  Zr  Zr182  1  0.415946  0.268105  0.557242  1
  Zr  Zr183  1  0.641294  0.295872  0.525183  1
  Zr  Zr184  1  0.749280  0.934771  0.557242  1
  Zr  Zr185  1  0.778587  0.281871  0.541156  1
  Zr  Zr186  1  0.974628  0.962538  0.525183  1
  Zr  Zr187  1  0.141294  0.295872  0.525183  1
  Zr  Zr188  1  0.249280  0.934771  0.557242  1
  Zr  Zr189  1  0.278587  0.281871  0.541156  1
  Zr  Zr190  1  0.474628  0.962538  0.525183  1
  Zr  Zr191  1  0.582613  0.601438  0.557242  1
  Zr  Zr192  1  0.611920  0.948538  0.541156  1
  Zr  Zr193  1  0.807961  0.629205  0.525183  1
  Zr  Zr194  1  0.945254  0.615204  0.541156  1
  Zr  Zr195  1  0.082613  0.601438  0.557242  1
  Zr  Zr196  1  0.111920  0.948538  0.541156  1
  Zr  Zr197  1  0.307961  0.629205  0.525183  1
  Zr  Zr198  1  0.445254  0.615204  0.541156  1
  Zr  Zr199  1  0.898900  0.452972  0.536140  1
  Zr  Zr200  1  0.398900  0.452972  0.536140  1
  Zr  Zr201  1  0.536237  0.439128  0.552147  1
  Zr  Zr202  1  0.732234  0.119638  0.536140  1
  Zr  Zr203  1  0.673348  0.425315  0.568141  1
  Zr  Zr204  1  0.869570  0.105795  0.552147  1
  Zr  Zr205  1  0.036237  0.439128  0.552147  1
  Zr  Zr206  1  0.232234  0.119638  0.536140  1
  Zr  Zr207  1  0.173348  0.425315  0.568141  1
  Zr  Zr208  1  0.369570  0.105795  0.552147  1
  Zr  Zr209  1  0.565567  0.786305  0.536140  1
  Zr  Zr210  1  0.506681  0.091982  0.568141  1
  Zr  Zr211  1  0.702903  0.772462  0.552147  1
  Zr  Zr212  1  0.840015  0.758649  0.568141  1
  Zr  Zr213  1  0.065567  0.786305  0.536140  1
  Zr  Zr214  1  0.006681  0.091982  0.568141  1
  Zr  Zr215  1  0.202903  0.772462  0.552147  1
  Zr  Zr216  1  0.340015  0.758649  0.568141  1
  Zr  Zr217  1  0.827802  0.225992  0.605060  1
  Zr  Zr218  1  0.327802  0.225992  0.605060  1
  Zr  Zr219  1  0.553177  0.254621  0.573118  1
  Zr  Zr220  1  0.661135  0.892658  0.605060  1
  Zr  Zr221  1  0.690578  0.240432  0.589077  1
  Zr  Zr222  1  0.886510  0.921287  0.573118  1
  Zr  Zr223  1  0.053177  0.254621  0.573118  1
  Zr  Zr224  1  0.161135  0.892658  0.605060  1
  Zr  Zr225  1  0.190578  0.240432  0.589077  1
  Zr  Zr226  1  0.386510  0.921287  0.573118  1
  Zr  Zr227  1  0.494469  0.559325  0.605060  1
  Zr  Zr228  1  0.523911  0.907098  0.589077  1
  Zr  Zr229  1  0.719844  0.587954  0.573118  1
  Zr  Zr230  1  0.857244  0.573765  0.589077  1
  Zr  Zr231  1  0.994469  0.559325  0.605060  1
  Zr  Zr232  1  0.023911  0.907098  0.589077  1
  Zr  Zr233  1  0.219844  0.587954  0.573118  1
  Zr  Zr234  1  0.357244  0.573765  0.589077  1
  Zr  Zr235  1  0.810589  0.411449  0.583737  1
  Zr  Zr236  1  0.310589  0.411449  0.583737  1
  Zr  Zr237  1  0.448283  0.397639  0.600205  1
  Zr  Zr238  1  0.643922  0.078116  0.583737  1
  Zr  Zr239  1  0.585096  0.384222  0.616488  1
  Zr  Zr240  1  0.781616  0.064306  0.600205  1
  Zr  Zr241  1  0.948283  0.397639  0.600205  1
  Zr  Zr242  1  0.143922  0.078116  0.583737  1
  Zr  Zr243  1  0.085096  0.384222  0.616488  1
  Zr  Zr244  1  0.281616  0.064306  0.600205  1
  Zr  Zr245  1  0.477256  0.744782  0.583737  1
  Zr  Zr246  1  0.418429  0.050889  0.616488  1
  Zr  Zr247  1  0.614949  0.730973  0.600205  1
  Zr  Zr248  1  0.751762  0.717555  0.616488  1
  Zr  Zr249  1  0.977256  0.744782  0.583737  1
  Zr  Zr250  1  0.918429  0.050889  0.616488  1
  Zr  Zr251  1  0.114949  0.730973  0.600205  1
  Zr  Zr252  1  0.251762  0.717555  0.616488  1
  Zr  Zr253  1  0.741325  0.184030  0.653338  1
  Zr  Zr254  1  0.241325  0.184030  0.653338  1
  Zr  Zr255  1  0.465922  0.212879  0.621145  1
  Zr  Zr256  1  0.574658  0.850696  0.653338  1
  Zr  Zr257  1  0.603158  0.199305  0.636621  1
  Zr  Zr258  1  0.799256  0.879546  0.621145  1
  Zr  Zr259  1  0.965922  0.212879  0.621145  1
  Zr  Zr260  1  0.074658  0.850696  0.653338  1
  Zr  Zr261  1  0.103158  0.199305  0.636621  1
  Zr  Zr262  1  0.299256  0.879546  0.621145  1
  Zr  Zr263  1  0.407992  0.517363  0.653338  1
  Zr  Zr264  1  0.436491  0.865971  0.636621  1
  Zr  Zr265  1  0.632589  0.546212  0.621145  1
  Zr  Zr266  1  0.769824  0.532638  0.636621  1
  Zr  Zr267  1  0.907992  0.517363  0.653338  1
  Zr  Zr268  1  0.936491  0.865971  0.636621  1
  Zr  Zr269  1  0.132589  0.546212  0.621145  1
  Zr  Zr270  1  0.269824  0.532638  0.636621  1
  Zr  Zr271  1  0.722299  0.369753  0.632097  1
  Zr  Zr272  1  0.222299  0.369753  0.632097  1
  Zr  Zr273  1  0.359865  0.355112  0.646861  1
  Zr  Zr274  1  0.555633  0.036419  0.632097  1
  Zr  Zr275  1  0.498044  0.342158  0.664456  1
  Zr  Zr276  1  0.693198  0.021779  0.646861  1
  Zr  Zr277  1  0.859865  0.355112  0.646861  1
  Zr  Zr278  1  0.055633  0.036419  0.632097  1
  Zr  Zr279  1  0.998044  0.342158  0.664456  1
  Zr  Zr280  1  0.193198  0.021779  0.646861  1
  Zr  Zr281  1  0.388966  0.703086  0.632097  1
  Zr  Zr282  1  0.331377  0.008824  0.664456  1
  Zr  Zr283  1  0.526531  0.688446  0.646861  1
  Zr  Zr284  1  0.664711  0.675491  0.664456  1
  Zr  Zr285  1  0.888966  0.703086  0.632097  1
  Zr  Zr286  1  0.831377  0.008824  0.664456  1
  Zr  Zr287  1  0.026531  0.688446  0.646861  1
  Zr  Zr288  1  0.164711  0.675491  0.664456  1
  Zr  Zr289  1  0.651009  0.143452  0.697365  1
  Zr  Zr290  1  0.151009  0.143452  0.697365  1
  Zr  Zr291  1  0.378406  0.170732  0.668846  1
  Zr  Zr292  1  0.484343  0.810118  0.697365  1
  Zr  Zr293  1  0.514757  0.158248  0.684012  1
  Zr  Zr294  1  0.711739  0.837399  0.668846  1
  Zr  Zr295  1  0.878406  0.170732  0.668846  1
  Zr  Zr296  1  0.984343  0.810118  0.697365  1
  Zr  Zr297  1  0.014757  0.158248  0.684012  1
  Zr  Zr298  1  0.211739  0.837399  0.668846  1
  Zr  Zr299  1  0.317676  0.476785  0.697365  1
  Zr  Zr300  1  0.348091  0.824914  0.684012  1
  Zr  Zr301  1  0.545072  0.504065  0.668846  1
  Zr  Zr302  1  0.681424  0.491581  0.684012  1
  Zr  Zr303  1  0.817676  0.476785  0.697365  1
  Zr  Zr304  1  0.848091  0.824914  0.684012  1
  Zr  Zr305  1  0.045072  0.504065  0.668846  1
  Zr  Zr306  1  0.181424  0.491581  0.684012  1
  Zr  Zr307  1  0.634852  0.328493  0.679153  1
  Zr  Zr308  1  0.134852  0.328493  0.679153  1
  Zr  Zr309  1  0.271404  0.315508  0.693474  1
  Zr  Zr310  1  0.468186  0.995160  0.679153  1
  Zr  Zr311  1  0.407071  0.304422  0.706277  1
  Zr  Zr312  1  0.604737  0.982174  0.693474  1
  Zr  Zr313  1  0.771404  0.315508  0.693474  1
  Zr  Zr314  1  0.968186  0.995160  0.679153  1
  Zr  Zr315  1  0.907071  0.304422  0.706277  1
  Zr  Zr316  1  0.104737  0.982174  0.693474  1
  Zr  Zr317  1  0.301519  0.661827  0.679153  1
  Zr  Zr318  1  0.240405  0.971088  0.706277  1
  Zr  Zr319  1  0.438071  0.648841  0.693474  1
  Zr  Zr320  1  0.573738  0.637755  0.706277  1
  Zr  Zr321  1  0.801519  0.661827  0.679153  1
  Zr  Zr322  1  0.740405  0.971088  0.706277  1
  Zr  Zr323  1  0.938071  0.648841  0.693474  1
  Zr  Zr324  1  0.073738  0.637755  0.706277  1
