# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.05607297
_cell_length_b   10.03043604
_cell_length_c   48.29235921
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr96
_cell_volume   4772.67946396
_cell_formula_units_Z   96
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  0.913116  0.928777  0.276334  1
  Zr  Zr2  1  0.422819  0.419092  0.276361  1
  Zr  Zr3  1  0.334212  0.839028  0.308844  1
  Zr  Zr4  1  0.837487  0.342421  0.309204  1
  Zr  Zr5  1  0.085386  0.093316  0.309371  1
  Zr  Zr6  1  0.588456  0.590270  0.309383  1
  Zr  Zr7  1  0.668216  0.174184  0.275819  1
  Zr  Zr8  1  0.998946  0.503507  0.348844  1
  Zr  Zr9  1  0.793492  0.048502  0.330702  1
  Zr  Zr10  1  0.292317  0.550696  0.329275  1
  Zr  Zr11  1  0.377397  0.133065  0.292019  1
  Zr  Zr12  1  0.881389  0.635663  0.292419  1
  Zr  Zr13  1  0.045853  0.797116  0.329183  1
  Zr  Zr14  1  0.543558  0.298410  0.330706  1
  Zr  Zr15  1  0.627792  0.882695  0.292004  1
  Zr  Zr16  1  0.130421  0.386887  0.292446  1
  Zr  Zr17  1  0.750798  0.753567  0.348485  1
  Zr  Zr18  1  0.249036  0.255294  0.348499  1
  Zr  Zr19  1  0.165091  0.669117  0.387230  1
  Zr  Zr20  1  0.664682  0.168653  0.387936  1
  Zr  Zr21  1  0.915953  0.918242  0.387608  1
  Zr  Zr22  1  0.414315  0.419892  0.387648  1
  Zr  Zr23  1  0.498488  1.002971  0.348294  1
  Zr  Zr24  1  0.829939  0.333339  0.425975  1
  Zr  Zr25  1  0.622294  0.875698  0.406448  1
  Zr  Zr26  1  0.122453  0.376243  0.406804  1
  Zr  Zr27  1  0.207633  0.961597  0.366997  1
  Zr  Zr28  1  0.707891  0.461895  0.367705  1
  Zr  Zr29  1  0.872509  0.626180  0.406804  1
  Zr  Zr30  1  0.372003  0.125958  0.406448  1
  Zr  Zr31  1  0.457500  0.711786  0.367011  1
  Zr  Zr32  1  0.957740  0.212048  0.367699  1
  Zr  Zr33  1  0.579609  0.583734  0.425768  1
  Zr  Zr34  1  0.080330  0.082991  0.425753  1
  Zr  Zr35  1  0.994627  0.497563  0.464929  1
  Zr  Zr36  1  0.494463  0.997354  0.464646  1
  Zr  Zr37  1  0.744409  0.747633  0.464803  1
  Zr  Zr38  1  0.244713  0.247320  0.464795  1
  Zr  Zr39  1  0.329900  0.833291  0.425551  1
  Zr  Zr40  1  0.659247  0.161605  0.503531  1
  Zr  Zr41  1  0.451848  0.704950  0.484016  1
  Zr  Zr42  1  0.952278  0.204416  0.484013  1
  Zr  Zr43  1  0.037711  0.790247  0.445551  1
  Zr  Zr44  1  0.536875  0.290656  0.445562  1
  Zr  Zr45  1  0.701798  0.454904  0.484023  1
  Zr  Zr46  1  0.202311  0.954481  0.484007  1
  Zr  Zr47  1  0.287046  0.540918  0.445559  1
  Zr  Zr48  1  0.787505  0.040027  0.445549  1
  Zr  Zr49  1  0.409312  0.411771  0.503631  1
  Zr  Zr50  1  0.909369  0.911711  0.503632  1
  Zr  Zr51  1  0.824099  0.325918  0.541997  1
  Zr  Zr52  1  0.324219  0.826089  0.542308  1
  Zr  Zr53  1  0.573942  0.576212  0.542170  1
  Zr  Zr54  1  0.074359  0.075781  0.542163  1
  Zr  Zr55  1  0.159418  0.661847  0.503725  1
  Zr  Zr56  1  0.488927  0.990291  0.581453  1
  Zr  Zr57  1  0.281786  0.532833  0.561795  1
  Zr  Zr58  1  0.780972  0.033260  0.561752  1
  Zr  Zr59  1  0.866535  0.619140  0.523001  1
  Zr  Zr60  1  0.366935  0.118584  0.522988  1
  Zr  Zr61  1  0.531664  0.282572  0.561735  1
  Zr  Zr62  1  0.031180  0.783446  0.561806  1
  Zr  Zr63  1  0.116999  0.368668  0.522992  1
  Zr  Zr64  1  0.616463  0.869065  0.522997  1
  Zr  Zr65  1  0.239375  0.239814  0.581228  1
  Zr  Zr66  1  0.738479  0.740744  0.581244  1
  Zr  Zr67  1  0.653388  0.154281  0.620291  1
  Zr  Zr68  1  0.153536  0.654480  0.619674  1
  Zr  Zr69  1  0.404986  0.403178  0.619911  1
  Zr  Zr70  1  0.902356  0.905837  0.619963  1
  Zr  Zr71  1  0.988898  0.490244  0.581038  1
  Zr  Zr72  1  0.317874  0.818067  0.658259  1
  Zr  Zr73  1  0.111734  0.361986  0.639204  1
  Zr  Zr74  1  0.611787  0.862477  0.639943  1
  Zr  Zr75  1  0.696463  0.447236  0.599965  1
  Zr  Zr76  1  0.196522  0.947558  0.600402  1
  Zr  Zr77  1  0.361879  0.112380  0.639939  1
  Zr  Zr78  1  0.861457  0.612342  0.639218  1
  Zr  Zr79  1  0.946199  0.197455  0.599966  1
  Zr  Zr80  1  0.446483  0.697596  0.600400  1
  Zr  Zr81  1  0.067920  0.070340  0.657890  1
  Zr  Zr82  1  0.570197  0.568051  0.657870  1
  Zr  Zr83  1  0.481687  0.981599  0.696764  1
  Zr  Zr84  1  0.982015  0.481823  0.696734  1
  Zr  Zr85  1  0.231669  0.233138  0.697017  1
  Zr  Zr86  1  0.733273  0.731502  0.697016  1
  Zr  Zr87  1  0.818031  0.318128  0.657678  1
  Zr  Zr88  1  0.153145  0.651734  0.729052  1
  Zr  Zr89  1  0.940260  0.191124  0.712977  1
  Zr  Zr90  1  0.441672  0.688957  0.713817  1
  Zr  Zr91  1  0.526033  0.273365  0.678795  1
  Zr  Zr92  1  0.021306  0.778770  0.677356  1
  Zr  Zr93  1  0.189913  0.941017  0.713849  1
  Zr  Zr94  1  0.691953  0.439438  0.712958  1
  Zr  Zr95  1  0.773217  0.026186  0.678805  1
  Zr  Zr96  1  0.278739  0.521248  0.677239  1
