# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.91288141
_cell_length_b   16.87893662
_cell_length_c   47.09578835
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.12533847
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr252
_cell_volume   13409.6693317
_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  0.258127  0.767198  0.285377  1
  Zr  Zr2  1  0.263450  0.407807  0.303875  1
  Zr  Zr3  1  0.439343  0.383268  0.323682  1
  Zr  Zr4  1  0.591460  0.433864  0.285377  1
  Zr  Zr5  1  0.272676  0.049935  0.323682  1
  Zr  Zr6  1  0.424794  0.100531  0.285377  1
  Zr  Zr7  1  0.430116  0.741140  0.303875  1
  Zr  Zr8  1  0.606009  0.716601  0.323682  1
  Zr  Zr9  1  0.758127  0.767198  0.285377  1
  Zr  Zr10  1  0.763450  0.407807  0.303875  1
  Zr  Zr11  1  0.939343  0.383268  0.323682  1
  Zr  Zr12  1  0.091460  0.433864  0.285377  1
  Zr  Zr13  1  0.596783  0.074473  0.303875  1
  Zr  Zr14  1  0.772676  0.049935  0.323682  1
  Zr  Zr15  1  0.924794  0.100531  0.285377  1
  Zr  Zr16  1  0.930116  0.741140  0.303875  1
  Zr  Zr17  1  0.106009  0.716601  0.323682  1
  Zr  Zr18  1  0.096783  0.074473  0.303875  1
  Zr  Zr19  1  0.228980  0.870856  0.337952  1
  Zr  Zr20  1  0.210651  0.584713  0.296538  1
  Zr  Zr21  1  0.387925  0.561055  0.315861  1
  Zr  Zr22  1  0.562314  0.537523  0.337952  1
  Zr  Zr23  1  0.221259  0.227721  0.315861  1
  Zr  Zr24  1  0.395647  0.204189  0.337952  1
  Zr  Zr25  1  0.377318  0.918046  0.296538  1
  Zr  Zr26  1  0.554592  0.894388  0.315861  1
  Zr  Zr27  1  0.728980  0.870856  0.337952  1
  Zr  Zr28  1  0.710651  0.584713  0.296538  1
  Zr  Zr29  1  0.887925  0.561055  0.315861  1
  Zr  Zr30  1  0.062314  0.537523  0.337952  1
  Zr  Zr31  1  0.543985  0.251380  0.296538  1
  Zr  Zr32  1  0.721259  0.227721  0.315861  1
  Zr  Zr33  1  0.895647  0.204189  0.337952  1
  Zr  Zr34  1  0.877318  0.918046  0.296538  1
  Zr  Zr35  1  0.054592  0.894388  0.315861  1
  Zr  Zr36  1  0.043985  0.251380  0.296538  1
  Zr  Zr37  1  0.284345  0.695301  0.345640  1
  Zr  Zr38  1  0.294713  0.338396  0.366618  1
  Zr  Zr39  1  0.472352  0.314385  0.386913  1
  Zr  Zr40  1  0.617678  0.361968  0.345640  1
  Zr  Zr41  1  0.305685  0.981052  0.386913  1
  Zr  Zr42  1  0.451012  0.028634  0.345640  1
  Zr  Zr43  1  0.461380  0.671730  0.366618  1
  Zr  Zr44  1  0.639018  0.647719  0.386913  1
  Zr  Zr45  1  0.784345  0.695301  0.345640  1
  Zr  Zr46  1  0.794713  0.338396  0.366618  1
  Zr  Zr47  1  0.972352  0.314385  0.386913  1
  Zr  Zr48  1  0.117678  0.361968  0.345640  1
  Zr  Zr49  1  0.628047  0.005063  0.366618  1
  Zr  Zr50  1  0.805685  0.981052  0.386913  1
  Zr  Zr51  1  0.951012  0.028634  0.345640  1
  Zr  Zr52  1  0.961380  0.671730  0.366618  1
  Zr  Zr53  1  0.139018  0.647719  0.386913  1
  Zr  Zr54  1  0.128047  0.005063  0.366618  1
  Zr  Zr55  1  0.258567  0.799347  0.400740  1
  Zr  Zr56  1  0.238650  0.512991  0.358000  1
  Zr  Zr57  1  0.415057  0.489240  0.379065  1
  Zr  Zr58  1  0.591901  0.466014  0.400740  1
  Zr  Zr59  1  0.248390  0.155907  0.379065  1
  Zr  Zr60  1  0.425234  0.132680  0.400740  1
  Zr  Zr61  1  0.405317  0.846325  0.358000  1
  Zr  Zr62  1  0.581723  0.822573  0.379065  1
  Zr  Zr63  1  0.758567  0.799347  0.400740  1
  Zr  Zr64  1  0.738650  0.512991  0.358000  1
  Zr  Zr65  1  0.915057  0.489240  0.379065  1
  Zr  Zr66  1  0.091901  0.466014  0.400740  1
  Zr  Zr67  1  0.571983  0.179658  0.358000  1
  Zr  Zr68  1  0.748390  0.155907  0.379065  1
  Zr  Zr69  1  0.925234  0.132680  0.400740  1
  Zr  Zr70  1  0.905317  0.846325  0.358000  1
  Zr  Zr71  1  0.081723  0.822573  0.379065  1
  Zr  Zr72  1  0.071983  0.179658  0.358000  1
  Zr  Zr73  1  0.315651  0.623862  0.407850  1
  Zr  Zr74  1  0.325888  0.267265  0.428587  1
  Zr  Zr75  1  0.502866  0.244241  0.449616  1
  Zr  Zr76  1  0.648985  0.290529  0.407850  1
  Zr  Zr77  1  0.336199  0.910908  0.449616  1
  Zr  Zr78  1  0.482318  0.957195  0.407850  1
  Zr  Zr79  1  0.492554  0.600599  0.428587  1
  Zr  Zr80  1  0.669533  0.577575  0.449616  1
  Zr  Zr81  1  0.815651  0.623862  0.407850  1
  Zr  Zr82  1  0.825888  0.267265  0.428587  1
  Zr  Zr83  1  1.002866  0.244241  0.449616  1
  Zr  Zr84  1  0.148985  0.290529  0.407850  1
  Zr  Zr85  1  0.659221  0.933932  0.428587  1
  Zr  Zr86  1  0.836199  0.910908  0.449616  1
  Zr  Zr87  1  0.982318  0.957195  0.407850  1
  Zr  Zr88  1  0.992554  0.600599  0.428587  1
  Zr  Zr89  1  0.169533  0.577575  0.449616  1
  Zr  Zr90  1  0.159221  0.933932  0.428587  1
  Zr  Zr91  1  0.288671  0.728693  0.463098  1
  Zr  Zr92  1  0.268363  0.442639  0.421277  1
  Zr  Zr93  1  0.444936  0.418824  0.442102  1
  Zr  Zr94  1  0.622005  0.395360  0.463098  1
  Zr  Zr95  1  0.278270  0.085490  0.442102  1
  Zr  Zr96  1  0.455338  0.062027  0.463098  1
  Zr  Zr97  1  0.435029  0.775972  0.421277  1
  Zr  Zr98  1  0.611603  0.752157  0.442102  1
  Zr  Zr99  1  0.788671  0.728693  0.463098  1
  Zr  Zr100  1  0.768363  0.442639  0.421277  1
  Zr  Zr101  1  0.944936  0.418824  0.442102  1
  Zr  Zr102  1  0.122005  0.395360  0.463098  1
  Zr  Zr103  1  0.601696  0.109305  0.421277  1
  Zr  Zr104  1  0.778270  0.085490  0.442102  1
  Zr  Zr105  1  0.955338  0.062027  0.463098  1
  Zr  Zr106  1  0.935029  0.775972  0.421277  1
  Zr  Zr107  1  0.111603  0.752157  0.442102  1
  Zr  Zr108  1  0.101696  0.109305  0.421277  1
  Zr  Zr109  1  0.346375  0.553809  0.470406  1
  Zr  Zr110  1  0.356566  0.196909  0.491158  1
  Zr  Zr111  1  0.533364  0.173570  0.512122  1
  Zr  Zr112  1  0.679709  0.220476  0.470406  1
  Zr  Zr113  1  0.366697  0.840236  0.512122  1
  Zr  Zr114  1  0.513042  0.887142  0.470406  1
  Zr  Zr115  1  0.523233  0.530242  0.491158  1
  Zr  Zr116  1  0.700031  0.506903  0.512122  1
  Zr  Zr117  1  0.846375  0.553809  0.470406  1
  Zr  Zr118  1  0.856566  0.196909  0.491158  1
  Zr  Zr119  1  0.033364  0.173570  0.512122  1
  Zr  Zr120  1  0.179709  0.220476  0.470406  1
  Zr  Zr121  1  0.689899  0.863575  0.491158  1
  Zr  Zr122  1  0.866697  0.840236  0.512122  1
  Zr  Zr123  1  0.013042  0.887142  0.470406  1
  Zr  Zr124  1  0.023233  0.530242  0.491158  1
  Zr  Zr125  1  0.200031  0.506903  0.512122  1
  Zr  Zr126  1  0.189899  0.863575  0.491158  1
  Zr  Zr127  1  0.319160  0.658274  0.525621  1
  Zr  Zr128  1  0.298838  0.371847  0.483904  1
  Zr  Zr129  1  0.475636  0.348508  0.504869  1
  Zr  Zr130  1  0.652494  0.324941  0.525621  1
  Zr  Zr131  1  0.308970  0.015175  0.504869  1
  Zr  Zr132  1  0.485827  0.991608  0.525621  1
  Zr  Zr133  1  0.465505  0.705180  0.483904  1
  Zr  Zr134  1  0.642303  0.681841  0.504869  1
  Zr  Zr135  1  0.819160  0.658274  0.525621  1
  Zr  Zr136  1  0.798838  0.371847  0.483904  1
  Zr  Zr137  1  0.975636  0.348508  0.504869  1
  Zr  Zr138  1  0.152494  0.324941  0.525621  1
  Zr  Zr139  1  0.632172  0.038514  0.483904  1
  Zr  Zr140  1  0.808970  0.015175  0.504869  1
  Zr  Zr141  1  0.985827  0.991608  0.525621  1
  Zr  Zr142  1  0.965505  0.705180  0.483904  1
  Zr  Zr143  1  0.142303  0.681841  0.504869  1
  Zr  Zr144  1  0.132172  0.038514  0.483904  1
  Zr  Zr145  1  0.376864  0.483390  0.532928  1
  Zr  Zr146  1  0.387266  0.126593  0.553924  1
  Zr  Zr147  1  0.563840  0.102778  0.574749  1
  Zr  Zr148  1  0.710198  0.150057  0.532928  1
  Zr  Zr149  1  0.397173  0.769445  0.574749  1
  Zr  Zr150  1  0.543531  0.816723  0.532928  1
  Zr  Zr151  1  0.553933  0.459926  0.553924  1
  Zr  Zr152  1  0.730506  0.436111  0.574749  1
  Zr  Zr153  1  0.876864  0.483390  0.532928  1
  Zr  Zr154  1  0.887266  0.126593  0.553924  1
  Zr  Zr155  1  0.063840  0.102778  0.574749  1
  Zr  Zr156  1  0.210198  0.150057  0.532928  1
  Zr  Zr157  1  0.720599  0.793260  0.553924  1
  Zr  Zr158  1  0.897173  0.769445  0.574749  1
  Zr  Zr159  1  0.043531  0.816723  0.532928  1
  Zr  Zr160  1  0.053933  0.459926  0.553924  1
  Zr  Zr161  1  0.230506  0.436111  0.574749  1
  Zr  Zr162  1  0.220599  0.793260  0.553924  1
  Zr  Zr163  1  0.349884  0.588221  0.588177  1
  Zr  Zr164  1  0.329337  0.301176  0.546410  1
  Zr  Zr165  1  0.506315  0.278151  0.567440  1
  Zr  Zr166  1  0.683218  0.254888  0.588177  1
  Zr  Zr167  1  0.339648  0.944818  0.567440  1
  Zr  Zr168  1  0.516551  0.921555  0.588177  1
  Zr  Zr169  1  0.496003  0.634509  0.546410  1
  Zr  Zr170  1  0.672982  0.611485  0.567440  1
  Zr  Zr171  1  0.849884  0.588221  0.588177  1
  Zr  Zr172  1  0.829337  0.301176  0.546410  1
  Zr  Zr173  1  0.006315  0.278151  0.567440  1
  Zr  Zr174  1  0.183218  0.254888  0.588177  1
  Zr  Zr175  1  0.662670  0.967842  0.546410  1
  Zr  Zr176  1  0.839648  0.944818  0.567440  1
  Zr  Zr177  1  0.016551  0.921555  0.588177  1
  Zr  Zr178  1  0.996003  0.634509  0.546410  1
  Zr  Zr179  1  0.172982  0.611485  0.567440  1
  Zr  Zr180  1  0.162670  0.967842  0.546410  1
  Zr  Zr181  1  0.406968  0.412736  0.595287  1
  Zr  Zr182  1  0.417146  0.056177  0.616962  1
  Zr  Zr183  1  0.593553  0.032425  0.638026  1
  Zr  Zr184  1  0.740302  0.079403  0.595287  1
  Zr  Zr185  1  0.426886  0.699092  0.638026  1
  Zr  Zr186  1  0.573635  0.746070  0.595287  1
  Zr  Zr187  1  0.583813  0.389510  0.616962  1
  Zr  Zr188  1  0.760219  0.365759  0.638026  1
  Zr  Zr189  1  0.906968  0.412736  0.595287  1
  Zr  Zr190  1  0.917146  0.056177  0.616962  1
  Zr  Zr191  1  0.093553  0.032425  0.638026  1
  Zr  Zr192  1  0.240302  0.079403  0.595287  1
  Zr  Zr193  1  0.750479  0.722843  0.616962  1
  Zr  Zr194  1  0.926886  0.699092  0.638026  1
  Zr  Zr195  1  0.073635  0.746070  0.595287  1
  Zr  Zr196  1  0.083813  0.389510  0.616962  1
  Zr  Zr197  1  0.260219  0.365759  0.638026  1
  Zr  Zr198  1  0.250479  0.722843  0.616962  1
  Zr  Zr199  1  0.381191  0.516782  0.650387  1
  Zr  Zr200  1  0.359851  0.231031  0.609113  1
  Zr  Zr201  1  0.537489  0.207020  0.629409  1
  Zr  Zr202  1  0.714524  0.183449  0.650387  1
  Zr  Zr203  1  0.370823  0.873687  0.629409  1
  Zr  Zr204  1  0.547857  0.850116  0.650387  1
  Zr  Zr205  1  0.526517  0.564365  0.609113  1
  Zr  Zr206  1  0.704156  0.540354  0.629409  1
  Zr  Zr207  1  0.881191  0.516782  0.650387  1
  Zr  Zr208  1  0.859851  0.231031  0.609113  1
  Zr  Zr209  1  0.037489  0.207020  0.629409  1
  Zr  Zr210  1  0.214524  0.183449  0.650387  1
  Zr  Zr211  1  0.693184  0.897698  0.609113  1
  Zr  Zr212  1  0.870823  0.873687  0.629409  1
  Zr  Zr213  1  0.047857  0.850116  0.650387  1
  Zr  Zr214  1  0.026517  0.564365  0.609113  1
  Zr  Zr215  1  0.204156  0.540354  0.629409  1
  Zr  Zr216  1  0.193184  0.897698  0.609113  1
  Zr  Zr217  1  0.436555  0.341227  0.658075  1
  Zr  Zr218  1  0.444277  0.984362  0.680165  1
  Zr  Zr219  1  0.621551  0.960704  0.699489  1
  Zr  Zr220  1  0.769889  0.007894  0.658075  1
  Zr  Zr221  1  0.454884  0.627370  0.699489  1
  Zr  Zr222  1  0.603222  0.674561  0.658075  1
  Zr  Zr223  1  0.610944  0.317695  0.680165  1
  Zr  Zr224  1  0.788218  0.294037  0.699489  1
  Zr  Zr225  1  0.936555  0.341227  0.658075  1
  Zr  Zr226  1  0.944277  0.984362  0.680165  1
  Zr  Zr227  1  0.121551  0.960704  0.699489  1
  Zr  Zr228  1  0.269889  0.007894  0.658075  1
  Zr  Zr229  1  0.777610  0.651029  0.680165  1
  Zr  Zr230  1  0.954884  0.627370  0.699489  1
  Zr  Zr231  1  0.103222  0.674561  0.658075  1
  Zr  Zr232  1  0.110944  0.317695  0.680165  1
  Zr  Zr233  1  0.288218  0.294037  0.699489  1
  Zr  Zr234  1  0.277610  0.651029  0.680165  1
  Zr  Zr235  1  0.407409  0.444886  0.710649  1
  Zr  Zr236  1  0.392860  0.162149  0.672344  1
  Zr  Zr237  1  0.568753  0.137610  0.692152  1
  Zr  Zr238  1  0.740742  0.111552  0.710649  1
  Zr  Zr239  1  0.402086  0.804277  0.692152  1
  Zr  Zr240  1  0.574075  0.778219  0.710649  1
  Zr  Zr241  1  0.559527  0.495482  0.672344  1
  Zr  Zr242  1  0.735420  0.470943  0.692152  1
  Zr  Zr243  1  0.907409  0.444886  0.710649  1
  Zr  Zr244  1  0.892860  0.162149  0.672344  1
  Zr  Zr245  1  0.068753  0.137610  0.692152  1
  Zr  Zr246  1  0.240742  0.111552  0.710649  1
  Zr  Zr247  1  0.726193  0.828815  0.672344  1
  Zr  Zr248  1  0.902086  0.804277  0.692152  1
  Zr  Zr249  1  0.074075  0.778219  0.710649  1
  Zr  Zr250  1  0.059527  0.495482  0.672344  1
  Zr  Zr251  1  0.235420  0.470943  0.692152  1
  Zr  Zr252  1  0.226193  0.828815  0.672344  1
