# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.75101417
_cell_length_b   16.74121884
_cell_length_c   47.03788689
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.12089426
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr252
_cell_volume   13156.8439302
_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  0.261037  0.767904  0.285859  1
  Zr  Zr2  1  0.268160  0.410952  0.302696  1
  Zr  Zr3  1  0.442908  0.386929  0.322128  1
  Zr  Zr4  1  0.594370  0.434571  0.285859  1
  Zr  Zr5  1  0.276241  0.053596  0.322128  1
  Zr  Zr6  1  0.427704  0.101238  0.285859  1
  Zr  Zr7  1  0.434827  0.744285  0.302696  1
  Zr  Zr8  1  0.609575  0.720263  0.322128  1
  Zr  Zr9  1  0.761037  0.767904  0.285859  1
  Zr  Zr10  1  0.768160  0.410952  0.302696  1
  Zr  Zr11  1  0.942908  0.386929  0.322128  1
  Zr  Zr12  1  0.094370  0.434571  0.285859  1
  Zr  Zr13  1  0.601493  0.077619  0.302696  1
  Zr  Zr14  1  0.776241  0.053596  0.322128  1
  Zr  Zr15  1  0.927704  0.101238  0.285859  1
  Zr  Zr16  1  0.934827  0.744285  0.302696  1
  Zr  Zr17  1  0.109575  0.720263  0.322128  1
  Zr  Zr18  1  0.101493  0.077619  0.302696  1
  Zr  Zr19  1  0.229957  0.873610  0.336623  1
  Zr  Zr20  1  0.210497  0.586513  0.296000  1
  Zr  Zr21  1  0.388770  0.563602  0.314145  1
  Zr  Zr22  1  0.563290  0.540277  0.336623  1
  Zr  Zr23  1  0.222103  0.230269  0.314145  1
  Zr  Zr24  1  0.396624  0.206943  0.336623  1
  Zr  Zr25  1  0.377163  0.919846  0.296000  1
  Zr  Zr26  1  0.555436  0.896936  0.314145  1
  Zr  Zr27  1  0.729957  0.873610  0.336623  1
  Zr  Zr28  1  0.710497  0.586513  0.296000  1
  Zr  Zr29  1  0.888770  0.563602  0.314145  1
  Zr  Zr30  1  0.063290  0.540277  0.336623  1
  Zr  Zr31  1  0.543830  0.253179  0.296000  1
  Zr  Zr32  1  0.722103  0.230269  0.314145  1
  Zr  Zr33  1  0.896624  0.206943  0.336623  1
  Zr  Zr34  1  0.877163  0.919846  0.296000  1
  Zr  Zr35  1  0.055436  0.896936  0.314145  1
  Zr  Zr36  1  0.043830  0.253179  0.296000  1
  Zr  Zr37  1  0.288081  0.697012  0.344559  1
  Zr  Zr38  1  0.297319  0.340931  0.364548  1
  Zr  Zr39  1  0.474566  0.318120  0.385185  1
  Zr  Zr40  1  0.621415  0.363678  0.344559  1
  Zr  Zr41  1  0.307900  0.984787  0.385185  1
  Zr  Zr42  1  0.454748  0.030345  0.344559  1
  Zr  Zr43  1  0.463986  0.674265  0.364548  1
  Zr  Zr44  1  0.641233  0.651454  0.385185  1
  Zr  Zr45  1  0.788081  0.697012  0.344559  1
  Zr  Zr46  1  0.797319  0.340931  0.364548  1
  Zr  Zr47  1  0.974566  0.318120  0.385185  1
  Zr  Zr48  1  0.121415  0.363678  0.344559  1
  Zr  Zr49  1  0.630653  0.007598  0.364548  1
  Zr  Zr50  1  0.807900  0.984787  0.385185  1
  Zr  Zr51  1  0.954748  0.030345  0.344559  1
  Zr  Zr52  1  0.963986  0.674265  0.364548  1
  Zr  Zr53  1  0.141233  0.651454  0.385185  1
  Zr  Zr54  1  0.130653  0.007598  0.364548  1
  Zr  Zr55  1  0.261104  0.802954  0.398945  1
  Zr  Zr56  1  0.240849  0.515850  0.356774  1
  Zr  Zr57  1  0.417035  0.492555  0.377385  1
  Zr  Zr58  1  0.594437  0.469621  0.398945  1
  Zr  Zr59  1  0.250368  0.159221  0.377385  1
  Zr  Zr60  1  0.427770  0.136288  0.398945  1
  Zr  Zr61  1  0.407516  0.849183  0.356774  1
  Zr  Zr62  1  0.583702  0.825888  0.377385  1
  Zr  Zr63  1  0.761104  0.802954  0.398945  1
  Zr  Zr64  1  0.740849  0.515850  0.356774  1
  Zr  Zr65  1  0.917035  0.492555  0.377385  1
  Zr  Zr66  1  0.094437  0.469621  0.398945  1
  Zr  Zr67  1  0.574183  0.182517  0.356774  1
  Zr  Zr68  1  0.750368  0.159221  0.377385  1
  Zr  Zr69  1  0.927770  0.136288  0.398945  1
  Zr  Zr70  1  0.907516  0.849183  0.356774  1
  Zr  Zr71  1  0.083702  0.825888  0.377385  1
  Zr  Zr72  1  0.074183  0.182517  0.356774  1
  Zr  Zr73  1  0.317946  0.627242  0.406446  1
  Zr  Zr74  1  0.328203  0.270807  0.427064  1
  Zr  Zr75  1  0.505171  0.247795  0.448172  1
  Zr  Zr76  1  0.651279  0.293909  0.406446  1
  Zr  Zr77  1  0.338504  0.914462  0.448172  1
  Zr  Zr78  1  0.484613  0.960576  0.406446  1
  Zr  Zr79  1  0.494869  0.604140  0.427064  1
  Zr  Zr80  1  0.671837  0.581129  0.448172  1
  Zr  Zr81  1  0.817946  0.627242  0.406446  1
  Zr  Zr82  1  0.828203  0.270807  0.427064  1
  Zr  Zr83  1  1.005171  0.247795  0.448172  1
  Zr  Zr84  1  0.151279  0.293909  0.406446  1
  Zr  Zr85  1  0.661536  0.937474  0.427064  1
  Zr  Zr86  1  0.838504  0.914462  0.448172  1
  Zr  Zr87  1  0.984613  0.960576  0.406446  1
  Zr  Zr88  1  0.994869  0.604140  0.427064  1
  Zr  Zr89  1  0.171837  0.581129  0.448172  1
  Zr  Zr90  1  0.161536  0.937474  0.427064  1
  Zr  Zr91  1  0.292035  0.732595  0.461752  1
  Zr  Zr92  1  0.271292  0.445824  0.419725  1
  Zr  Zr93  1  0.448197  0.422573  0.440642  1
  Zr  Zr94  1  0.625368  0.399262  0.461752  1
  Zr  Zr95  1  0.281531  0.089240  0.440642  1
  Zr  Zr96  1  0.458701  0.065929  0.461752  1
  Zr  Zr97  1  0.437958  0.779158  0.419725  1
  Zr  Zr98  1  0.614864  0.755906  0.440642  1
  Zr  Zr99  1  0.792035  0.732595  0.461752  1
  Zr  Zr100  1  0.771292  0.445824  0.419725  1
  Zr  Zr101  1  0.948197  0.422573  0.440642  1
  Zr  Zr102  1  0.125368  0.399262  0.461752  1
  Zr  Zr103  1  0.604625  0.112491  0.419725  1
  Zr  Zr104  1  0.781531  0.089240  0.440642  1
  Zr  Zr105  1  0.958701  0.065929  0.461752  1
  Zr  Zr106  1  0.937958  0.779158  0.419725  1
  Zr  Zr107  1  0.114864  0.755906  0.440642  1
  Zr  Zr108  1  0.104625  0.112491  0.419725  1
  Zr  Zr109  1  0.348869  0.557529  0.469119  1
  Zr  Zr110  1  0.359245  0.200883  0.490017  1
  Zr  Zr111  1  0.536281  0.177662  0.511064  1
  Zr  Zr112  1  0.682202  0.224196  0.469119  1
  Zr  Zr113  1  0.369615  0.844329  0.511064  1
  Zr  Zr114  1  0.515535  0.890862  0.469119  1
  Zr  Zr115  1  0.525912  0.534216  0.490017  1
  Zr  Zr116  1  0.702948  0.510996  0.511064  1
  Zr  Zr117  1  0.848869  0.557529  0.469119  1
  Zr  Zr118  1  0.859245  0.200883  0.490017  1
  Zr  Zr119  1  0.036281  0.177662  0.511064  1
  Zr  Zr120  1  0.182202  0.224196  0.469119  1
  Zr  Zr121  1  0.692578  0.867550  0.490017  1
  Zr  Zr122  1  0.869615  0.844329  0.511064  1
  Zr  Zr123  1  0.015535  0.890862  0.469119  1
  Zr  Zr124  1  0.025912  0.534216  0.490017  1
  Zr  Zr125  1  0.202948  0.510996  0.511064  1
  Zr  Zr126  1  0.192578  0.867550  0.490017  1
  Zr  Zr127  1  0.323163  0.662525  0.524572  1
  Zr  Zr128  1  0.302417  0.375725  0.482627  1
  Zr  Zr129  1  0.479453  0.352505  0.503674  1
  Zr  Zr130  1  0.656496  0.329192  0.524572  1
  Zr  Zr131  1  0.312786  0.019171  0.503674  1
  Zr  Zr132  1  0.489829  0.995859  0.524572  1
  Zr  Zr133  1  0.469083  0.709059  0.482627  1
  Zr  Zr134  1  0.646120  0.685838  0.503674  1
  Zr  Zr135  1  0.823163  0.662525  0.524572  1
  Zr  Zr136  1  0.802417  0.375725  0.482627  1
  Zr  Zr137  1  0.979453  0.352505  0.503674  1
  Zr  Zr138  1  0.156496  0.329192  0.524572  1
  Zr  Zr139  1  0.635750  0.042392  0.482627  1
  Zr  Zr140  1  0.812786  0.019171  0.503674  1
  Zr  Zr141  1  0.989829  0.995859  0.524572  1
  Zr  Zr142  1  0.969083  0.709059  0.482627  1
  Zr  Zr143  1  0.146120  0.685838  0.503674  1
  Zr  Zr144  1  0.135750  0.042392  0.482627  1
  Zr  Zr145  1  0.379997  0.487459  0.531939  1
  Zr  Zr146  1  0.390501  0.130815  0.553050  1
  Zr  Zr147  1  0.567406  0.107563  0.573967  1
  Zr  Zr148  1  0.713330  0.154126  0.531939  1
  Zr  Zr149  1  0.400740  0.774230  0.573967  1
  Zr  Zr150  1  0.546663  0.820792  0.531939  1
  Zr  Zr151  1  0.557167  0.464148  0.553050  1
  Zr  Zr152  1  0.734073  0.440897  0.573967  1
  Zr  Zr153  1  0.879997  0.487459  0.531939  1
  Zr  Zr154  1  0.890501  0.130815  0.553050  1
  Zr  Zr155  1  0.067406  0.107563  0.573967  1
  Zr  Zr156  1  0.213330  0.154126  0.531939  1
  Zr  Zr157  1  0.723834  0.797481  0.553050  1
  Zr  Zr158  1  0.900740  0.774230  0.573967  1
  Zr  Zr159  1  0.046663  0.820792  0.531939  1
  Zr  Zr160  1  0.057167  0.464148  0.553050  1
  Zr  Zr161  1  0.234073  0.440897  0.573967  1
  Zr  Zr162  1  0.223834  0.797481  0.553050  1
  Zr  Zr163  1  0.354085  0.592812  0.587246  1
  Zr  Zr164  1  0.333527  0.305592  0.545519  1
  Zr  Zr165  1  0.510495  0.282581  0.566627  1
  Zr  Zr166  1  0.687419  0.259479  0.587246  1
  Zr  Zr167  1  0.343829  0.949247  0.566627  1
  Zr  Zr168  1  0.520752  0.926145  0.587246  1
  Zr  Zr169  1  0.500194  0.638926  0.545519  1
  Zr  Zr170  1  0.677162  0.615914  0.566627  1
  Zr  Zr171  1  0.854085  0.592812  0.587246  1
  Zr  Zr172  1  0.833527  0.305592  0.545519  1
  Zr  Zr173  1  0.010495  0.282581  0.566627  1
  Zr  Zr174  1  0.187419  0.259479  0.587246  1
  Zr  Zr175  1  0.666861  0.972259  0.545519  1
  Zr  Zr176  1  0.843829  0.949247  0.566627  1
  Zr  Zr177  1  0.020752  0.926145  0.587246  1
  Zr  Zr178  1  1.000194  0.638926  0.545519  1
  Zr  Zr179  1  0.177162  0.615914  0.566627  1
  Zr  Zr180  1  0.166861  0.972259  0.545519  1
  Zr  Zr181  1  0.410928  0.417100  0.594747  1
  Zr  Zr182  1  0.421663  0.060833  0.616306  1
  Zr  Zr183  1  0.597849  0.037538  0.636918  1
  Zr  Zr184  1  0.744261  0.083767  0.594747  1
  Zr  Zr185  1  0.431182  0.704204  0.636918  1
  Zr  Zr186  1  0.577594  0.750433  0.594747  1
  Zr  Zr187  1  0.588330  0.394166  0.616306  1
  Zr  Zr188  1  0.764515  0.370871  0.636918  1
  Zr  Zr189  1  0.910928  0.417100  0.594747  1
  Zr  Zr190  1  0.921663  0.060833  0.616306  1
  Zr  Zr191  1  0.097849  0.037538  0.636918  1
  Zr  Zr192  1  0.244261  0.083767  0.594747  1
  Zr  Zr193  1  0.754996  0.727499  0.616306  1
  Zr  Zr194  1  0.931182  0.704204  0.636918  1
  Zr  Zr195  1  0.077594  0.750433  0.594747  1
  Zr  Zr196  1  0.088330  0.394166  0.616306  1
  Zr  Zr197  1  0.264515  0.370871  0.636918  1
  Zr  Zr198  1  0.254996  0.727499  0.616306  1
  Zr  Zr199  1  0.383950  0.523043  0.649133  1
  Zr  Zr200  1  0.364132  0.235267  0.608506  1
  Zr  Zr201  1  0.541379  0.212456  0.629143  1
  Zr  Zr202  1  0.717283  0.189709  0.649133  1
  Zr  Zr203  1  0.374712  0.879123  0.629143  1
  Zr  Zr204  1  0.550617  0.856376  0.649133  1
  Zr  Zr205  1  0.530798  0.568601  0.608506  1
  Zr  Zr206  1  0.708045  0.545789  0.629143  1
  Zr  Zr207  1  0.883950  0.523043  0.649133  1
  Zr  Zr208  1  0.864132  0.235267  0.608506  1
  Zr  Zr209  1  0.041379  0.212456  0.629143  1
  Zr  Zr210  1  0.217283  0.189709  0.649133  1
  Zr  Zr211  1  0.697465  0.901934  0.608506  1
  Zr  Zr212  1  0.874712  0.879123  0.629143  1
  Zr  Zr213  1  0.050617  0.856376  0.649133  1
  Zr  Zr214  1  0.030798  0.568601  0.608506  1
  Zr  Zr215  1  0.208045  0.545789  0.629143  1
  Zr  Zr216  1  0.197465  0.901934  0.608506  1
  Zr  Zr217  1  0.442074  0.346444  0.657068  1
  Zr  Zr218  1  0.449928  0.989785  0.679546  1
  Zr  Zr219  1  0.628201  0.966875  0.697691  1
  Zr  Zr220  1  0.775408  0.013111  0.657068  1
  Zr  Zr221  1  0.461535  0.633542  0.697691  1
  Zr  Zr222  1  0.608741  0.679778  0.657068  1
  Zr  Zr223  1  0.616595  0.323119  0.679546  1
  Zr  Zr224  1  0.794868  0.300208  0.697691  1
  Zr  Zr225  1  0.942074  0.346444  0.657068  1
  Zr  Zr226  1  0.949928  0.989785  0.679546  1
  Zr  Zr227  1  0.128201  0.966875  0.697691  1
  Zr  Zr228  1  0.275408  0.013111  0.657068  1
  Zr  Zr229  1  0.783262  0.656452  0.679546  1
  Zr  Zr230  1  0.961535  0.633542  0.697691  1
  Zr  Zr231  1  0.108741  0.679778  0.657068  1
  Zr  Zr232  1  0.116595  0.323119  0.679546  1
  Zr  Zr233  1  0.294868  0.300208  0.697691  1
  Zr  Zr234  1  0.283262  0.656452  0.679546  1
  Zr  Zr235  1  0.410994  0.452150  0.707832  1
  Zr  Zr236  1  0.395790  0.166458  0.671563  1
  Zr  Zr237  1  0.570538  0.142435  0.690995  1
  Zr  Zr238  1  0.744328  0.118817  0.707832  1
  Zr  Zr239  1  0.403871  0.809102  0.690995  1
  Zr  Zr240  1  0.577661  0.785483  0.707832  1
  Zr  Zr241  1  0.562457  0.499791  0.671563  1
  Zr  Zr242  1  0.737205  0.475769  0.690995  1
  Zr  Zr243  1  0.910994  0.452150  0.707832  1
  Zr  Zr244  1  0.895790  0.166458  0.671563  1
  Zr  Zr245  1  0.070538  0.142435  0.690995  1
  Zr  Zr246  1  0.244328  0.118817  0.707832  1
  Zr  Zr247  1  0.729123  0.833125  0.671563  1
  Zr  Zr248  1  0.903871  0.809102  0.690995  1
  Zr  Zr249  1  0.077661  0.785483  0.707832  1
  Zr  Zr250  1  0.062457  0.499791  0.671563  1
  Zr  Zr251  1  0.237205  0.475769  0.690995  1
  Zr  Zr252  1  0.229123  0.833125  0.671563  1
