# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.49560598
_cell_length_b   10.88504747
_cell_length_c   49.68587651
_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   6186.04037507
_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  0.001938  0.435539  0.297020  1
  Zr  Zr2  1  0.364849  0.111209  0.317134  1
  Zr  Zr3  1  0.367189  0.541633  0.270463  1
  Zr  Zr4  1  0.656696  0.805508  0.314218  1
  Zr  Zr5  1  0.750960  0.163436  0.272689  1
  Zr  Zr6  1  0.728138  0.450565  0.286954  1
  Zr  Zr7  1  0.055282  0.862499  0.265161  1
  Zr  Zr8  1  0.021407  0.150871  0.279928  1
  Zr  Zr9  1  0.380099  0.815447  0.298283  1
  Zr  Zr10  1  0.851575  0.256089  0.326654  1
  Zr  Zr11  1  0.263481  0.026766  0.263818  1
  Zr  Zr12  1  0.239087  0.308257  0.279351  1
  Zr  Zr13  1  0.595881  0.692323  0.262666  1
  Zr  Zr14  1  0.541553  0.995508  0.273095  1
  Zr  Zr15  1  0.512414  0.297360  0.288058  1
  Zr  Zr16  1  0.874847  0.690334  0.288125  1
  Zr  Zr17  1  0.873676  0.961877  0.308577  1
  Zr  Zr18  1  0.157326  0.650544  0.300193  1
  Zr  Zr19  1  0.948777  0.338333  0.382867  1
  Zr  Zr20  1  0.250017  0.024410  0.374175  1
  Zr  Zr21  1  0.334546  0.413469  0.333142  1
  Zr  Zr22  1  0.584968  0.664779  0.369475  1
  Zr  Zr23  1  0.637480  0.092559  0.327560  1
  Zr  Zr24  1  0.615799  0.371806  0.346314  1
  Zr  Zr25  1  -0.000541  0.765682  0.345630  1
  Zr  Zr26  1  0.973530  0.046996  0.365278  1
  Zr  Zr27  1  0.293827  0.707491  0.354376  1
  Zr  Zr28  1  0.740033  0.166646  0.383899  1
  Zr  Zr29  1  0.150335  0.944112  0.318512  1
  Zr  Zr30  1  0.124774  0.231972  0.335250  1
  Zr  Zr31  1  0.517319  0.582149  0.315562  1
  Zr  Zr32  1  0.480488  0.914517  0.356319  1
  Zr  Zr33  1  0.460166  0.199098  0.373292  1
  Zr  Zr34  1  0.818709  0.557524  0.342404  1
  Zr  Zr35  1  0.763729  0.870975  0.367344  1
  Zr  Zr36  1  0.097296  0.510651  0.354254  1
  Zr  Zr37  1  0.841876  0.247197  0.439517  1
  Zr  Zr38  1  0.211324  0.924038  0.457586  1
  Zr  Zr39  1  0.224057  0.310656  0.391699  1
  Zr  Zr40  1  0.536804  0.563674  0.448696  1
  Zr  Zr41  1  0.586522  0.995390  0.411698  1
  Zr  Zr42  1  0.565141  0.278040  0.429769  1
  Zr  Zr43  1  0.922691  0.638161  0.400362  1
  Zr  Zr44  1  0.867965  0.945642  0.422508  1
  Zr  Zr45  1  0.201640  0.590499  0.410867  1
  Zr  Zr46  1  0.690974  0.073528  0.467747  1
  Zr  Zr47  1  0.108820  0.844139  0.400921  1
  Zr  Zr48  1  0.076104  0.125402  0.421353  1
  Zr  Zr49  1  0.433875  0.483423  0.392119  1
  Zr  Zr50  1  0.392641  0.793426  0.411790  1
  Zr  Zr51  1  0.353927  0.101881  0.430087  1
  Zr  Zr52  1  0.715752  0.459542  0.401316  1
  Zr  Zr53  1  0.683453  0.742740  0.423113  1
  Zr  Zr54  1  0.051444  0.417080  0.439238  1
  Zr  Zr55  1  0.794209  0.151654  0.523923  1
  Zr  Zr56  1  0.128891  0.798125  0.513129  1
  Zr  Zr57  1  0.178529  0.203104  0.477728  1
  Zr  Zr58  1  0.429423  0.464706  0.505160  1
  Zr  Zr59  1  0.496891  0.872252  0.467818  1
  Zr  Zr60  1  0.457934  0.178769  0.486253  1
  Zr  Zr61  1  0.817313  0.539459  0.457452  1
  Zr  Zr62  1  0.784422  0.819642  0.478200  1
  Zr  Zr63  1  0.153823  0.495639  0.495620  1
  Zr  Zr64  1  0.600395  0.950246  0.523922  1
  Zr  Zr65  1  0.026294  0.718917  0.456672  1
  Zr  Zr66  1  0.969631  0.023736  0.478276  1
  Zr  Zr67  1  0.326145  0.386677  0.448790  1
  Zr  Zr68  1  0.303944  0.669431  0.467483  1
  Zr  Zr69  1  0.314902  1.002600  0.513946  1
  Zr  Zr70  1  0.668366  0.356520  0.485951  1
  Zr  Zr71  1  0.639793  0.642527  0.505020  1
  Zr  Zr72  1  0.944351  0.325426  0.495537  1
  Zr  Zr73  1  0.703984  0.027372  0.580144  1
  Zr  Zr74  1  0.022741  0.696722  0.569895  1
  Zr  Zr75  1  0.072168  0.101307  0.534381  1
  Zr  Zr76  1  0.384526  0.358992  0.590139  1
  Zr  Zr77  1  0.407003  0.748010  0.523719  1
  Zr  Zr78  1  0.418588  0.080691  0.570325  1
  Zr  Zr79  1  0.771697  0.434727  0.542113  1
  Zr  Zr80  1  0.743109  0.721234  0.561337  1
  Zr  Zr81  1  0.046945  0.403187  0.551621  1
  Zr  Zr82  1  0.510317  0.826247  0.579937  1
  Zr  Zr83  1  0.919977  0.618274  0.513578  1
  Zr  Zr84  1  0.886393  0.897188  0.533887  1
  Zr  Zr85  1  0.281708  0.281017  0.533952  1
  Zr  Zr86  1  0.256568  0.573934  0.551771  1
  Zr  Zr87  1  0.232068  0.876904  0.569461  1
  Zr  Zr88  1  0.561155  0.256619  0.542402  1
  Zr  Zr89  1  0.532638  0.542886  0.561376  1
  Zr  Zr90  1  0.897205  0.229030  0.580228  1
  Zr  Zr91  1  0.612727  0.904055  0.636488  1
  Zr  Zr92  1  0.976523  0.589773  0.654635  1
  Zr  Zr93  1  0.988519  0.974159  0.589797  1
  Zr  Zr94  1  0.278169  0.254549  0.646743  1
  Zr  Zr95  1  0.359284  0.652073  0.607578  1
  Zr  Zr96  1  0.336306  0.953583  0.626052  1
  Zr  Zr97  1  0.664531  0.335193  0.598322  1
  Zr  Zr98  1  0.636353  0.621774  0.617530  1
  Zr  Zr99  1  0.000525  0.307005  0.635839  1
  Zr  Zr100  1  0.462137  0.725097  0.663056  1
  Zr  Zr101  1  0.874704  0.513655  0.598160  1
  Zr  Zr102  1  0.846429  0.799173  0.618206  1
  Zr  Zr103  1  0.175658  0.178412  0.590360  1
  Zr  Zr104  1  0.149733  0.481126  0.607553  1
  Zr  Zr105  1  0.125344  0.775460  0.626230  1
  Zr  Zr106  1  0.523283  0.159050  0.626306  1
  Zr  Zr107  1  0.488421  0.435055  0.646178  1
  Zr  Zr108  1  0.807462  0.102019  0.636894  1
  Zr  Zr109  1  0.546347  0.808126  0.715582  1
  Zr  Zr110  1  0.866386  0.486772  0.708169  1
  Zr  Zr111  1  0.953190  0.877422  0.674853  1
  Zr  Zr112  1  0.193829  0.122468  0.699639  1
  Zr  Zr113  1  0.250280  0.561170  0.662953  1
  Zr  Zr114  1  0.231564  0.852808  0.682829  1
  Zr  Zr115  1  0.628813  0.235887  0.682497  1
  Zr  Zr116  1  0.592769  0.514370  0.701466  1
  Zr  Zr117  1  0.913426  0.190254  0.690183  1
  Zr  Zr118  1  0.350609  0.626708  0.716654  1
  Zr  Zr119  1  0.766290  0.415167  0.654274  1
  Zr  Zr120  1  0.739379  0.704495  0.675106  1
  Zr  Zr121  1  0.092282  0.050669  0.645465  1
  Zr  Zr122  1  0.106360  0.382626  0.691970  1
  Zr  Zr123  1  0.077258  0.662730  0.708462  1
  Zr  Zr124  1  0.441783  0.039714  0.681750  1
  Zr  Zr125  1  0.380408  0.339831  0.700182  1
  Zr  Zr126  1  0.717544  0.979695  0.691913  1
