# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.06436383
_cell_length_b   11.67807547
_cell_length_c   47.43456577
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.85892075
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr126
_cell_volume   6104.38613416
_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  0.027805  0.334080  0.304647  1
  Zr  Zr2  1  0.354161  0.027534  0.307513  1
  Zr  Zr3  1  0.320070  0.309597  0.331155  1
  Zr  Zr4  1  0.669353  0.667366  0.304107  1
  Zr  Zr5  1  0.781038  0.096132  0.267737  1
  Zr  Zr6  1  0.740602  0.381922  0.286156  1
  Zr  Zr7  1  0.108822  0.772408  0.270543  1
  Zr  Zr8  1  0.061620  0.048863  0.286231  1
  Zr  Zr9  1  0.382798  0.735047  0.287284  1
  Zr  Zr10  1  0.923609  0.577161  0.278367  1
  Zr  Zr11  1  0.260959  0.245634  0.273061  1
  Zr  Zr12  1  0.207181  0.524444  0.294431  1
  Zr  Zr13  1  0.577720  0.916855  0.276523  1
  Zr  Zr14  1  0.545850  0.202805  0.296101  1
  Zr  Zr15  1  0.489728  0.483314  0.313056  1
  Zr  Zr16  1  0.858961  0.855201  0.294980  1
  Zr  Zr17  1  0.843829  0.176979  0.323635  1
  Zr  Zr18  1  0.189840  0.856122  0.326678  1
  Zr  Zr19  1  0.942942  0.282208  0.375802  1
  Zr  Zr20  1  0.293004  0.960009  0.378914  1
  Zr  Zr21  1  0.238490  0.241492  0.397896  1
  Zr  Zr22  1  0.594445  0.593939  0.370454  1
  Zr  Zr23  1  0.666627  1.000150  0.331532  1
  Zr  Zr24  1  0.643095  0.317213  0.352297  1
  Zr  Zr25  1  0.016389  0.675139  0.332864  1
  Zr  Zr26  1  0.955513  0.957076  0.350887  1
  Zr  Zr27  1  0.308428  0.631874  0.350840  1
  Zr  Zr28  1  0.834017  0.491470  0.341046  1
  Zr  Zr29  1  0.140733  0.139649  0.343398  1
  Zr  Zr30  1  0.122537  0.452597  0.361200  1
  Zr  Zr31  1  0.487788  0.823904  0.342072  1
  Zr  Zr32  1  0.469320  0.131238  0.364401  1
  Zr  Zr33  1  0.416474  0.417611  0.384118  1
  Zr  Zr34  1  0.776417  0.772523  0.360264  1
  Zr  Zr35  1  0.762179  0.102571  0.387839  1
  Zr  Zr36  1  0.111399  0.777618  0.389541  1
  Zr  Zr37  1  0.860501  0.204190  0.442677  1
  Zr  Zr38  1  0.209721  0.882086  0.444822  1
  Zr  Zr39  1  0.153248  0.162025  0.463145  1
  Zr  Zr40  1  0.512790  0.519625  0.438915  1
  Zr  Zr41  1  0.585984  0.918536  0.398333  1
  Zr  Zr42  1  0.563174  0.238581  0.420265  1
  Zr  Zr43  1  0.928485  0.595444  0.398161  1
  Zr  Zr44  1  0.871817  0.876062  0.417110  1
  Zr  Zr45  1  0.219510  0.554091  0.417741  1
  Zr  Zr46  1  0.744183  0.416794  0.408338  1
  Zr  Zr47  1  0.052630  0.058167  0.407344  1
  Zr  Zr48  1  0.039499  0.380282  0.430406  1
  Zr  Zr49  1  0.401688  0.736389  0.407449  1
  Zr  Zr50  1  0.389949  0.060469  0.433325  1
  Zr  Zr51  1  0.334704  0.343394  0.452407  1
  Zr  Zr52  1  0.691817  0.695682  0.427155  1
  Zr  Zr53  1  0.681597  0.024436  0.453976  1
  Zr  Zr54  1  0.027449  0.700777  0.454663  1
  Zr  Zr55  1  0.779214  0.127683  0.509649  1
  Zr  Zr56  1  0.126506  0.805364  0.510896  1
  Zr  Zr57  1  0.070117  0.084732  0.529450  1
  Zr  Zr58  1  0.431751  0.443882  0.506928  1
  Zr  Zr59  1  0.499797  0.840762  0.463973  1
  Zr  Zr60  1  0.484503  0.162849  0.488277  1
  Zr  Zr61  1  0.844018  0.520057  0.464689  1
  Zr  Zr62  1  0.788286  0.800191  0.483314  1
  Zr  Zr63  1  0.136199  0.480651  0.485453  1
  Zr  Zr64  1  0.662475  0.340416  0.475696  1
  Zr  Zr65  1  0.970326  0.980735  0.473293  1
  Zr  Zr66  1  0.958402  0.303920  0.497703  1
  Zr  Zr67  1  0.317220  0.658566  0.473894  1
  Zr  Zr68  1  0.306701  0.985303  0.500195  1
  Zr  Zr69  1  0.251175  0.266163  0.519132  1
  Zr  Zr70  1  0.608919  0.621000  0.494385  1
  Zr  Zr71  1  0.597543  0.947036  0.520218  1
  Zr  Zr72  1  0.942994  0.624769  0.520733  1
  Zr  Zr73  1  0.694892  0.052609  0.576516  1
  Zr  Zr74  1  0.043779  0.728078  0.576622  1
  Zr  Zr75  1  0.985481  1.007559  0.595528  1
  Zr  Zr76  1  0.350403  0.368123  0.574806  1
  Zr  Zr77  1  0.414934  0.764375  0.530129  1
  Zr  Zr78  1  0.401968  0.087806  0.555733  1
  Zr  Zr79  1  0.761287  0.442568  0.531118  1
  Zr  Zr80  1  0.704557  0.724165  0.549650  1
  Zr  Zr81  1  0.054523  0.405071  0.552902  1
  Zr  Zr82  1  0.581238  0.263866  0.543204  1
  Zr  Zr83  1  0.886297  0.904477  0.539354  1
  Zr  Zr84  1  0.878695  0.228441  0.565362  1
  Zr  Zr85  1  0.234396  0.581069  0.540425  1
  Zr  Zr86  1  0.223751  0.910988  0.567309  1
  Zr  Zr87  1  0.168337  0.190171  0.586240  1
  Zr  Zr88  1  0.528035  0.544880  0.561582  1
  Zr  Zr89  1  0.513255  0.870760  0.586527  1
  Zr  Zr90  1  0.858780  0.546925  0.586443  1
  Zr  Zr91  1  0.609197  0.972370  0.643334  1
  Zr  Zr92  1  0.958861  0.645637  0.641397  1
  Zr  Zr93  1  0.899080  0.928931  0.661128  1
  Zr  Zr94  1  0.263573  0.295340  0.643247  1
  Zr  Zr95  1  0.331080  0.686699  0.595332  1
  Zr  Zr96  1  0.319291  1.014667  0.624155  1
  Zr  Zr97  1  0.680635  0.364517  0.597620  1
  Zr  Zr98  1  0.622744  0.646517  0.616276  1
  Zr  Zr99  1  0.975190  0.332965  0.621955  1
  Zr  Zr100  1  0.497162  0.188960  0.611108  1
  Zr  Zr101  1  0.802966  0.827750  0.604651  1
  Zr  Zr102  1  0.793223  0.152468  0.632710  1
  Zr  Zr103  1  0.152997  0.504048  0.607346  1
  Zr  Zr104  1  0.137937  0.831501  0.633820  1
  Zr  Zr105  1  0.078954  0.110923  0.652185  1
  Zr  Zr106  1  0.449279  0.470607  0.629767  1
  Zr  Zr107  1  0.429840  0.786195  0.651520  1
  Zr  Zr108  1  0.776033  0.469581  0.652736  1
  Zr  Zr109  1  0.531366  0.868410  0.706855  1
  Zr  Zr110  1  0.834188  0.556800  0.710911  1
  Zr  Zr111  1  0.804012  0.835961  0.724783  1
  Zr  Zr112  1  0.175109  0.211249  0.706246  1
  Zr  Zr113  1  0.255254  0.607914  0.659973  1
  Zr  Zr114  1  0.244166  0.932161  0.689590  1
  Zr  Zr115  1  0.597919  0.296830  0.663816  1
  Zr  Zr116  1  0.553013  0.579897  0.686482  1
  Zr  Zr117  1  0.888898  0.270320  0.689547  1
  Zr  Zr118  1  0.426173  0.122089  0.680773  1
  Zr  Zr119  1  0.730229  0.747891  0.668761  1
  Zr  Zr120  1  0.708672  0.080305  0.699592  1
  Zr  Zr121  1  0.072645  0.451854  0.679302  1
  Zr  Zr122  1  0.047255  0.737622  0.698192  1
  Zr  Zr123  1  -0.006915  0.020531  0.715384  1
  Zr  Zr124  1  0.364920  0.403446  0.698606  1
  Zr  Zr125  1  0.326671  0.688962  0.715928  1
  Zr  Zr126  1  0.648912  0.358245  0.721770  1
