# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.90845643
_cell_length_b   16.87821977
_cell_length_c   47.10755784
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.12534020
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr252
_cell_volume   13408.9416464
_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  0.258200  0.767273  0.285272  1
  Zr  Zr2  1  0.263543  0.407857  0.303767  1
  Zr  Zr3  1  0.439439  0.383301  0.323578  1
  Zr  Zr4  1  0.591533  0.433940  0.285272  1
  Zr  Zr5  1  0.272773  0.049967  0.323578  1
  Zr  Zr6  1  0.424866  0.100606  0.285272  1
  Zr  Zr7  1  0.430210  0.741190  0.303767  1
  Zr  Zr8  1  0.606106  0.716634  0.323578  1
  Zr  Zr9  1  0.758200  0.767273  0.285272  1
  Zr  Zr10  1  0.763543  0.407857  0.303767  1
  Zr  Zr11  1  0.939439  0.383301  0.323578  1
  Zr  Zr12  1  0.091533  0.433940  0.285272  1
  Zr  Zr13  1  0.596877  0.074524  0.303767  1
  Zr  Zr14  1  0.772773  0.049967  0.323578  1
  Zr  Zr15  1  0.924866  0.100606  0.285272  1
  Zr  Zr16  1  0.930210  0.741190  0.303767  1
  Zr  Zr17  1  0.106106  0.716634  0.323578  1
  Zr  Zr18  1  0.096877  0.074524  0.303767  1
  Zr  Zr19  1  0.229126  0.870896  0.337844  1
  Zr  Zr20  1  0.210787  0.584772  0.296426  1
  Zr  Zr21  1  0.388078  0.561098  0.315747  1
  Zr  Zr22  1  0.562459  0.537563  0.337844  1
  Zr  Zr23  1  0.221412  0.227765  0.315747  1
  Zr  Zr24  1  0.395792  0.204229  0.337844  1
  Zr  Zr25  1  0.377454  0.918105  0.296426  1
  Zr  Zr26  1  0.554745  0.894432  0.315747  1
  Zr  Zr27  1  0.729126  0.870896  0.337844  1
  Zr  Zr28  1  0.710787  0.584772  0.296426  1
  Zr  Zr29  1  0.888078  0.561098  0.315747  1
  Zr  Zr30  1  0.062459  0.537563  0.337844  1
  Zr  Zr31  1  0.544120  0.251439  0.296426  1
  Zr  Zr32  1  0.721412  0.227765  0.315747  1
  Zr  Zr33  1  0.895792  0.204229  0.337844  1
  Zr  Zr34  1  0.877454  0.918105  0.296426  1
  Zr  Zr35  1  0.054745  0.894432  0.315747  1
  Zr  Zr36  1  0.044120  0.251439  0.296426  1
  Zr  Zr37  1  0.284448  0.695338  0.345529  1
  Zr  Zr38  1  0.294814  0.338430  0.366507  1
  Zr  Zr39  1  0.472459  0.314419  0.386803  1
  Zr  Zr40  1  0.617781  0.362004  0.345529  1
  Zr  Zr41  1  0.305792  0.981086  0.386803  1
  Zr  Zr42  1  0.451114  0.028671  0.345529  1
  Zr  Zr43  1  0.461480  0.671764  0.366507  1
  Zr  Zr44  1  0.639126  0.647753  0.386803  1
  Zr  Zr45  1  0.784448  0.695338  0.345529  1
  Zr  Zr46  1  0.794814  0.338430  0.366507  1
  Zr  Zr47  1  0.972459  0.314419  0.386803  1
  Zr  Zr48  1  0.117781  0.362004  0.345529  1
  Zr  Zr49  1  0.628147  0.005097  0.366507  1
  Zr  Zr50  1  0.805792  0.981086  0.386803  1
  Zr  Zr51  1  0.951114  0.028671  0.345529  1
  Zr  Zr52  1  0.961480  0.671764  0.366507  1
  Zr  Zr53  1  0.139126  0.647753  0.386803  1
  Zr  Zr54  1  0.128147  0.005097  0.366507  1
  Zr  Zr55  1  0.258719  0.799383  0.400621  1
  Zr  Zr56  1  0.238799  0.513037  0.357883  1
  Zr  Zr57  1  0.415203  0.489279  0.378948  1
  Zr  Zr58  1  0.592052  0.466050  0.400621  1
  Zr  Zr59  1  0.248536  0.155946  0.378948  1
  Zr  Zr60  1  0.425385  0.132717  0.400621  1
  Zr  Zr61  1  0.405466  0.846370  0.357883  1
  Zr  Zr62  1  0.581869  0.822613  0.378948  1
  Zr  Zr63  1  0.758719  0.799383  0.400621  1
  Zr  Zr64  1  0.738799  0.513037  0.357883  1
  Zr  Zr65  1  0.915203  0.489279  0.378948  1
  Zr  Zr66  1  0.092052  0.466050  0.400621  1
  Zr  Zr67  1  0.572133  0.179703  0.357883  1
  Zr  Zr68  1  0.748536  0.155946  0.378948  1
  Zr  Zr69  1  0.925385  0.132717  0.400621  1
  Zr  Zr70  1  0.905466  0.846370  0.357883  1
  Zr  Zr71  1  0.081869  0.822613  0.378948  1
  Zr  Zr72  1  0.072133  0.179703  0.357883  1
  Zr  Zr73  1  0.315758  0.623891  0.407737  1
  Zr  Zr74  1  0.325996  0.267291  0.428471  1
  Zr  Zr75  1  0.502976  0.244264  0.449500  1
  Zr  Zr76  1  0.649091  0.290558  0.407737  1
  Zr  Zr77  1  0.336309  0.910931  0.449500  1
  Zr  Zr78  1  0.482424  0.957225  0.407737  1
  Zr  Zr79  1  0.492663  0.600624  0.428471  1
  Zr  Zr80  1  0.669643  0.577598  0.449500  1
  Zr  Zr81  1  0.815758  0.623891  0.407737  1
  Zr  Zr82  1  0.825996  0.267291  0.428471  1
  Zr  Zr83  1  1.002976  0.244264  0.449500  1
  Zr  Zr84  1  0.149091  0.290558  0.407737  1
  Zr  Zr85  1  0.659330  0.933958  0.428471  1
  Zr  Zr86  1  0.836309  0.910931  0.449500  1
  Zr  Zr87  1  0.982424  0.957225  0.407737  1
  Zr  Zr88  1  0.992663  0.600624  0.428471  1
  Zr  Zr89  1  0.169643  0.577598  0.449500  1
  Zr  Zr90  1  0.159330  0.933958  0.428471  1
  Zr  Zr91  1  0.288824  0.728723  0.462973  1
  Zr  Zr92  1  0.268514  0.442674  0.421156  1
  Zr  Zr93  1  0.445088  0.418856  0.441980  1
  Zr  Zr94  1  0.622158  0.395389  0.462973  1
  Zr  Zr95  1  0.278422  0.085522  0.441980  1
  Zr  Zr96  1  0.455491  0.062056  0.462973  1
  Zr  Zr97  1  0.435181  0.776007  0.421156  1
  Zr  Zr98  1  0.611755  0.752189  0.441980  1
  Zr  Zr99  1  0.788824  0.728723  0.462973  1
  Zr  Zr100  1  0.768514  0.442674  0.421156  1
  Zr  Zr101  1  0.945088  0.418856  0.441980  1
  Zr  Zr102  1  0.122158  0.395389  0.462973  1
  Zr  Zr103  1  0.601847  0.109340  0.421156  1
  Zr  Zr104  1  0.778422  0.085522  0.441980  1
  Zr  Zr105  1  0.955491  0.062056  0.462973  1
  Zr  Zr106  1  0.935181  0.776007  0.421156  1
  Zr  Zr107  1  0.111755  0.752189  0.441980  1
  Zr  Zr108  1  0.101847  0.109340  0.421156  1
  Zr  Zr109  1  0.346487  0.553829  0.470287  1
  Zr  Zr110  1  0.356678  0.196926  0.491038  1
  Zr  Zr111  1  0.533477  0.173585  0.512000  1
  Zr  Zr112  1  0.679820  0.220496  0.470287  1
  Zr  Zr113  1  0.366811  0.840251  0.512000  1
  Zr  Zr114  1  0.513153  0.887163  0.470287  1
  Zr  Zr115  1  0.523345  0.530260  0.491038  1
  Zr  Zr116  1  0.700144  0.506918  0.512000  1
  Zr  Zr117  1  0.846487  0.553829  0.470287  1
  Zr  Zr118  1  0.856678  0.196926  0.491038  1
  Zr  Zr119  1  0.033477  0.173585  0.512000  1
  Zr  Zr120  1  0.179820  0.220496  0.470287  1
  Zr  Zr121  1  0.690012  0.863593  0.491038  1
  Zr  Zr122  1  0.866811  0.840251  0.512000  1
  Zr  Zr123  1  0.013153  0.887163  0.470287  1
  Zr  Zr124  1  0.023345  0.530260  0.491038  1
  Zr  Zr125  1  0.200144  0.506918  0.512000  1
  Zr  Zr126  1  0.190012  0.863593  0.491038  1
  Zr  Zr127  1  0.319316  0.658295  0.525491  1
  Zr  Zr128  1  0.298992  0.371874  0.483778  1
  Zr  Zr129  1  0.475791  0.348532  0.504740  1
  Zr  Zr130  1  0.652649  0.324962  0.525491  1
  Zr  Zr131  1  0.309125  0.015199  0.504740  1
  Zr  Zr132  1  0.485983  0.991629  0.525491  1
  Zr  Zr133  1  0.465659  0.705207  0.483778  1
  Zr  Zr134  1  0.642458  0.681865  0.504740  1
  Zr  Zr135  1  0.819316  0.658295  0.525491  1
  Zr  Zr136  1  0.798992  0.371874  0.483778  1
  Zr  Zr137  1  0.975791  0.348532  0.504740  1
  Zr  Zr138  1  0.152649  0.324962  0.525491  1
  Zr  Zr139  1  0.632325  0.038540  0.483778  1
  Zr  Zr140  1  0.809125  0.015199  0.504740  1
  Zr  Zr141  1  0.985983  0.991629  0.525491  1
  Zr  Zr142  1  0.965659  0.705207  0.483778  1
  Zr  Zr143  1  0.142458  0.681865  0.504740  1
  Zr  Zr144  1  0.132325  0.038540  0.483778  1
  Zr  Zr145  1  0.376978  0.483402  0.532805  1
  Zr  Zr146  1  0.387381  0.126603  0.553798  1
  Zr  Zr147  1  0.563955  0.102785  0.574622  1
  Zr  Zr148  1  0.710312  0.150069  0.532805  1
  Zr  Zr149  1  0.397289  0.769451  0.574622  1
  Zr  Zr150  1  0.543645  0.816736  0.532805  1
  Zr  Zr151  1  0.554048  0.459936  0.553798  1
  Zr  Zr152  1  0.730622  0.436118  0.574622  1
  Zr  Zr153  1  0.876978  0.483402  0.532805  1
  Zr  Zr154  1  0.887381  0.126603  0.553798  1
  Zr  Zr155  1  0.063955  0.102785  0.574622  1
  Zr  Zr156  1  0.210312  0.150069  0.532805  1
  Zr  Zr157  1  0.720715  0.793269  0.553798  1
  Zr  Zr158  1  0.897289  0.769451  0.574622  1
  Zr  Zr159  1  0.043645  0.816736  0.532805  1
  Zr  Zr160  1  0.054048  0.459936  0.553798  1
  Zr  Zr161  1  0.230622  0.436118  0.574622  1
  Zr  Zr162  1  0.220715  0.793269  0.553798  1
  Zr  Zr163  1  0.350045  0.588233  0.588041  1
  Zr  Zr164  1  0.329493  0.301194  0.546278  1
  Zr  Zr165  1  0.506473  0.278167  0.567307  1
  Zr  Zr166  1  0.683378  0.254900  0.588041  1
  Zr  Zr167  1  0.339806  0.944834  0.567307  1
  Zr  Zr168  1  0.516712  0.921567  0.588041  1
  Zr  Zr169  1  0.496160  0.634527  0.546278  1
  Zr  Zr170  1  0.673140  0.611500  0.567307  1
  Zr  Zr171  1  0.850045  0.588233  0.588041  1
  Zr  Zr172  1  0.829493  0.301194  0.546278  1
  Zr  Zr173  1  0.006473  0.278167  0.567307  1
  Zr  Zr174  1  0.183378  0.254900  0.588041  1
  Zr  Zr175  1  0.662827  0.967860  0.546278  1
  Zr  Zr176  1  0.839806  0.944834  0.567307  1
  Zr  Zr177  1  0.016712  0.921567  0.588041  1
  Zr  Zr178  1  0.996160  0.634527  0.546278  1
  Zr  Zr179  1  0.173140  0.611500  0.567307  1
  Zr  Zr180  1  0.162827  0.967860  0.546278  1
  Zr  Zr181  1  0.407084  0.412741  0.595157  1
  Zr  Zr182  1  0.417267  0.056179  0.616830  1
  Zr  Zr183  1  0.593670  0.032421  0.637895  1
  Zr  Zr184  1  0.740418  0.079408  0.595157  1
  Zr  Zr185  1  0.427004  0.699088  0.637895  1
  Zr  Zr186  1  0.573751  0.746075  0.595157  1
  Zr  Zr187  1  0.583934  0.389512  0.616830  1
  Zr  Zr188  1  0.760337  0.365755  0.637895  1
  Zr  Zr189  1  0.907084  0.412741  0.595157  1
  Zr  Zr190  1  0.917267  0.056179  0.616830  1
  Zr  Zr191  1  0.093670  0.032421  0.637895  1
  Zr  Zr192  1  0.240418  0.079408  0.595157  1
  Zr  Zr193  1  0.750600  0.722845  0.616830  1
  Zr  Zr194  1  0.927004  0.699088  0.637895  1
  Zr  Zr195  1  0.073751  0.746075  0.595157  1
  Zr  Zr196  1  0.083934  0.389512  0.616830  1
  Zr  Zr197  1  0.260337  0.365755  0.637895  1
  Zr  Zr198  1  0.250600  0.722845  0.616830  1
  Zr  Zr199  1  0.381355  0.516787  0.650249  1
  Zr  Zr200  1  0.360010  0.231039  0.608975  1
  Zr  Zr201  1  0.537656  0.207028  0.629271  1
  Zr  Zr202  1  0.714688  0.183454  0.650249  1
  Zr  Zr203  1  0.370989  0.873695  0.629271  1
  Zr  Zr204  1  0.548022  0.850121  0.650249  1
  Zr  Zr205  1  0.526677  0.564372  0.608975  1
  Zr  Zr206  1  0.704322  0.540361  0.629271  1
  Zr  Zr207  1  0.881355  0.516787  0.650249  1
  Zr  Zr208  1  0.860010  0.231039  0.608975  1
  Zr  Zr209  1  0.037656  0.207028  0.629271  1
  Zr  Zr210  1  0.214688  0.183454  0.650249  1
  Zr  Zr211  1  0.693344  0.897706  0.608975  1
  Zr  Zr212  1  0.870989  0.873695  0.629271  1
  Zr  Zr213  1  0.048022  0.850121  0.650249  1
  Zr  Zr214  1  0.026677  0.564372  0.608975  1
  Zr  Zr215  1  0.204322  0.540361  0.629271  1
  Zr  Zr216  1  0.193344  0.897706  0.608975  1
  Zr  Zr217  1  0.436677  0.341229  0.657934  1
  Zr  Zr218  1  0.444391  0.984360  0.680031  1
  Zr  Zr219  1  0.621682  0.960686  0.699352  1
  Zr  Zr220  1  0.770010  0.007896  0.657934  1
  Zr  Zr221  1  0.455016  0.627353  0.699352  1
  Zr  Zr222  1  0.603344  0.674562  0.657934  1
  Zr  Zr223  1  0.611058  0.317693  0.680031  1
  Zr  Zr224  1  0.788349  0.294019  0.699352  1
  Zr  Zr225  1  0.936677  0.341229  0.657934  1
  Zr  Zr226  1  0.944391  0.984360  0.680031  1
  Zr  Zr227  1  0.121682  0.960686  0.699352  1
  Zr  Zr228  1  0.270010  0.007896  0.657934  1
  Zr  Zr229  1  0.777725  0.651026  0.680031  1
  Zr  Zr230  1  0.955016  0.627353  0.699352  1
  Zr  Zr231  1  0.103344  0.674562  0.657934  1
  Zr  Zr232  1  0.111058  0.317693  0.680031  1
  Zr  Zr233  1  0.288349  0.294019  0.699352  1
  Zr  Zr234  1  0.277725  0.651026  0.680031  1
  Zr  Zr235  1  0.407603  0.444852  0.710506  1
  Zr  Zr236  1  0.393030  0.162158  0.672200  1
  Zr  Zr237  1  0.568926  0.137601  0.692011  1
  Zr  Zr238  1  0.740937  0.111518  0.710506  1
  Zr  Zr239  1  0.402259  0.804268  0.692011  1
  Zr  Zr240  1  0.574270  0.778185  0.710506  1
  Zr  Zr241  1  0.559697  0.495491  0.672200  1
  Zr  Zr242  1  0.735593  0.470935  0.692011  1
  Zr  Zr243  1  0.907603  0.444852  0.710506  1
  Zr  Zr244  1  0.893030  0.162158  0.672200  1
  Zr  Zr245  1  0.068926  0.137601  0.692011  1
  Zr  Zr246  1  0.240937  0.111518  0.710506  1
  Zr  Zr247  1  0.726363  0.828824  0.672200  1
  Zr  Zr248  1  0.902259  0.804268  0.692011  1
  Zr  Zr249  1  0.074270  0.778185  0.710506  1
  Zr  Zr250  1  0.059697  0.495491  0.672200  1
  Zr  Zr251  1  0.235593  0.470935  0.692011  1
  Zr  Zr252  1  0.226363  0.828824  0.672200  1
