# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.28648931
_cell_length_b   11.29573781
_cell_length_c   48.18397585
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082952
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr126
_cell_volume   6112.14582775
_cell_formula_units_Z   126
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  0.026477  0.359471  0.328164  1
  Zr  Zr2  1  0.389258  0.051923  0.335656  1
  Zr  Zr3  1  0.451838  0.448445  0.288670  1
  Zr  Zr4  1  0.723656  0.726549  0.338291  1
  Zr  Zr5  1  0.788268  0.122031  0.277759  1
  Zr  Zr6  1  0.738822  0.399717  0.303669  1
  Zr  Zr7  1  0.114530  0.784282  0.288420  1
  Zr  Zr8  1  0.067710  0.073068  0.303148  1
  Zr  Zr9  1  0.391388  0.724972  0.306815  1
  Zr  Zr10  1  0.978541  0.313673  0.270829  1
  Zr  Zr11  1  0.315751  0.968672  0.280338  1
  Zr  Zr12  1  0.261514  0.251241  0.295455  1
  Zr  Zr13  1  0.638860  0.650476  0.282301  1
  Zr  Zr14  1  0.591041  0.923184  0.297055  1
  Zr  Zr15  1  0.560626  0.205562  0.311491  1
  Zr  Zr16  1  0.917118  0.594703  0.296266  1
  Zr  Zr17  1  0.873441  0.894285  0.310994  1
  Zr  Zr18  1  0.200996  0.534968  0.314272  1
  Zr  Zr19  1  0.944318  0.277860  0.391306  1
  Zr  Zr20  1  0.294947  0.964933  0.398901  1
  Zr  Zr21  1  0.363322  0.350217  0.350586  1
  Zr  Zr22  1  0.635117  0.631721  0.400158  1
  Zr  Zr23  1  0.679390  0.010424  0.354721  1
  Zr  Zr24  1  0.654726  0.309396  0.368929  1
  Zr  Zr25  1  0.015859  0.696508  0.351251  1
  Zr  Zr26  1  0.978593  0.988791  0.368213  1
  Zr  Zr27  1  0.304355  0.638980  0.370091  1
  Zr  Zr28  1  0.850375  0.183599  0.335392  1
  Zr  Zr29  1  0.204466  0.877532  0.342667  1
  Zr  Zr30  1  0.169533  0.169611  0.360660  1
  Zr  Zr31  1  0.545817  0.539550  0.343298  1
  Zr  Zr32  1  0.489642  0.823765  0.362126  1
  Zr  Zr33  1  0.479640  0.144064  0.388595  1
  Zr  Zr34  1  0.834955  0.499389  0.361073  1
  Zr  Zr35  1  0.817572  0.818740  0.392466  1
  Zr  Zr36  1  0.126574  0.460228  0.380649  1
  Zr  Zr37  1  0.869601  0.197323  0.466079  1
  Zr  Zr38  1  0.201592  0.879322  0.464397  1
  Zr  Zr39  1  0.263830  0.264056  0.416269  1
  Zr  Zr40  1  0.547618  0.539915  0.463771  1
  Zr  Zr41  1  0.582999  0.917958  0.418627  1
  Zr  Zr42  1  0.568891  0.232803  0.441884  1
  Zr  Zr43  1  0.928469  0.592024  0.416837  1
  Zr  Zr44  1  0.909724  0.910311  0.447312  1
  Zr  Zr45  1  0.219650  0.553277  0.435896  1
  Zr  Zr46  1  0.773567  0.103629  0.410339  1
  Zr  Zr47  1  0.108739  0.786057  0.407916  1
  Zr  Zr48  1  0.073174  0.081702  0.425058  1
  Zr  Zr49  1  0.453805  0.444513  0.407127  1
  Zr  Zr50  1  0.398236  0.733354  0.426879  1
  Zr  Zr51  1  0.385992  0.057569  0.453474  1
  Zr  Zr52  1  0.746676  0.402142  0.426247  1
  Zr  Zr53  1  0.729737  0.725305  0.455830  1
  Zr  Zr54  1  0.038930  0.372420  0.445719  1
  Zr  Zr55  1  0.774295  0.108994  0.530715  1
  Zr  Zr56  1  0.113497  0.781082  0.529855  1
  Zr  Zr57  1  0.168517  0.176562  0.480925  1
  Zr  Zr58  1  0.456421  0.452695  0.528472  1
  Zr  Zr59  1  0.492584  0.829791  0.483057  1
  Zr  Zr60  1  0.476383  0.146827  0.507587  1
  Zr  Zr61  1  0.840168  0.494038  0.482604  1
  Zr  Zr62  1  0.822868  0.820105  0.511445  1
  Zr  Zr63  1  0.132150  0.464205  0.500796  1
  Zr  Zr64  1  0.678317  0.014287  0.474635  1
  Zr  Zr65  1  0.021241  0.685900  0.473252  1
  Zr  Zr66  1  0.002587  0.002778  0.502312  1
  Zr  Zr67  1  0.360443  0.357989  0.472392  1
  Zr  Zr68  1  0.311870  0.646878  0.491663  1
  Zr  Zr69  1  0.294570  0.972945  0.520503  1
  Zr  Zr70  1  0.658354  0.320155  0.495521  1
  Zr  Zr71  1  0.642153  0.637191  0.520051  1
  Zr  Zr72  1  0.966221  0.290420  0.522183  1
  Zr  Zr73  1  0.680933  0.022469  0.595981  1
  Zr  Zr74  1  0.025999  0.680925  0.595192  1
  Zr  Zr75  1  0.095808  0.094562  0.557388  1
  Zr  Zr76  1  0.361170  0.363353  0.592769  1
  Zr  Zr77  1  0.405001  0.741677  0.547277  1
  Zr  Zr78  1  0.388061  0.064840  0.576860  1
  Zr  Zr79  1  0.748746  0.409413  0.549633  1
  Zr  Zr80  1  0.736501  0.733628  0.576228  1
  Zr  Zr81  1  0.061564  0.385280  0.578050  1
  Zr  Zr82  1  0.587119  0.927067  0.539337  1
  Zr  Zr83  1  0.933146  0.587660  0.538711  1
  Zr  Zr84  1  0.915088  0.913705  0.567212  1
  Zr  Zr85  1  0.265136  0.269659  0.537028  1
  Zr  Zr86  1  0.225013  0.556671  0.555795  1
  Zr  Zr87  1  0.206269  0.874958  0.586271  1
  Zr  Zr88  1  0.565847  0.234179  0.561224  1
  Zr  Zr89  1  0.551739  0.549024  0.584481  1
  Zr  Zr90  1  0.870907  0.202926  0.586839  1
  Zr  Zr91  1  0.588921  0.927432  0.659810  1
  Zr  Zr92  1  0.930271  0.589450  0.660441  1
  Zr  Zr93  1  0.008164  0.006754  0.622458  1
  Zr  Zr94  1  0.284362  0.283383  0.667715  1
  Zr  Zr95  1  0.317165  0.648243  0.610641  1
  Zr  Zr96  1  0.299783  0.967594  0.642035  1
  Zr  Zr97  1  0.655098  0.322918  0.614512  1
  Zr  Zr98  1  0.645096  0.643217  0.640981  1
  Zr  Zr99  1  0.965205  0.297371  0.642448  1
  Zr  Zr100  1  0.499621  0.835261  0.602949  1
  Zr  Zr101  1  0.839791  0.502049  0.604207  1
  Zr  Zr102  1  0.830382  0.828002  0.633017  1
  Zr  Zr103  1  0.190420  0.189123  0.611801  1
  Zr  Zr104  1  0.156145  0.478191  0.634895  1
  Zr  Zr105  1  0.118879  0.770474  0.651857  1
  Zr  Zr106  1  0.480012  0.157586  0.634178  1
  Zr  Zr107  1  0.455348  0.456559  0.648386  1
  Zr  Zr108  1  0.771416  0.116765  0.652521  1
  Zr  Zr109  1  0.495878  0.816506  0.720807  1
  Zr  Zr110  1  0.818987  0.498310  0.722769  1
  Zr  Zr111  1  0.933741  0.932014  0.688836  1
  Zr  Zr112  1  0.156196  0.153309  0.732278  1
  Zr  Zr113  1  0.261297  0.572697  0.692114  1
  Zr  Zr114  1  0.217620  0.872279  0.706842  1
  Zr  Zr115  1  0.574112  0.261420  0.691617  1
  Zr  Zr116  1  0.543696  0.543798  0.706053  1
  Zr  Zr117  1  0.873224  0.215741  0.707653  1
  Zr  Zr118  1  0.411082  0.740434  0.664817  1
  Zr  Zr119  1  0.745480  0.415059  0.667451  1
  Zr  Zr120  1  0.743350  0.742010  0.696293  1
  Zr  Zr121  1  0.108260  0.107511  0.674943  1
  Zr  Zr122  1  0.067027  0.393914  0.699959  1
  Zr  Zr123  1  0.020208  0.682701  0.714688  1
  Zr  Zr124  1  0.395915  0.067266  0.699438  1
  Zr  Zr125  1  0.346470  0.344951  0.725348  1
  Zr  Zr126  1  0.682900  0.018538  0.714437  1
