# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.68358269
_cell_length_b   14.17413993
_cell_length_c   46.73928457
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   126.04968482
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr168
_cell_volume   8936.17922482
_cell_formula_units_Z   168
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  0.880405  0.311233  0.301705  1
  Zr  Zr2  1  0.547072  0.311233  0.301705  1
  Zr  Zr3  1  0.478964  0.842017  0.287398  1
  Zr  Zr4  1  0.213739  0.311233  0.301705  1
  Zr  Zr5  1  0.145630  0.842017  0.287398  1
  Zr  Zr6  1  0.812297  0.842017  0.287398  1
  Zr  Zr7  1  0.461634  0.044004  0.307811  1
  Zr  Zr8  1  0.128301  0.044004  0.307811  1
  Zr  Zr9  1  0.064080  0.576549  0.293896  1
  Zr  Zr10  1  0.794967  0.044004  0.307811  1
  Zr  Zr11  1  0.730747  0.576549  0.293896  1
  Zr  Zr12  1  0.397413  0.576549  0.293896  1
  Zr  Zr13  1  0.683595  0.250766  0.330456  1
  Zr  Zr14  1  0.350262  0.250766  0.330456  1
  Zr  Zr15  1  0.282340  0.778520  0.315346  1
  Zr  Zr16  1  0.016929  0.250766  0.330456  1
  Zr  Zr17  1  0.949007  0.778520  0.315346  1
  Zr  Zr18  1  0.615673  0.778520  0.315346  1
  Zr  Zr19  1  0.271104  0.989480  0.339485  1
  Zr  Zr20  1  0.937771  0.989480  0.339485  1
  Zr  Zr21  1  0.867514  0.515829  0.322874  1
  Zr  Zr22  1  0.604437  0.989480  0.339485  1
  Zr  Zr23  1  0.534180  0.515829  0.322874  1
  Zr  Zr24  1  0.200847  0.515829  0.322874  1
  Zr  Zr25  1  0.488961  0.193330  0.363166  1
  Zr  Zr26  1  0.155627  0.193330  0.363166  1
  Zr  Zr27  1  0.087182  0.723293  0.347791  1
  Zr  Zr28  1  0.822294  0.193330  0.363166  1
  Zr  Zr29  1  0.753849  0.723293  0.347791  1
  Zr  Zr30  1  0.420515  0.723293  0.347791  1
  Zr  Zr31  1  0.075238  0.927848  0.370250  1
  Zr  Zr32  1  0.741905  0.927848  0.370250  1
  Zr  Zr33  1  0.672845  0.458380  0.355450  1
  Zr  Zr34  1  0.408572  0.927848  0.370250  1
  Zr  Zr35  1  0.339512  0.458380  0.355450  1
  Zr  Zr36  1  0.006178  0.458380  0.355450  1
  Zr  Zr37  1  0.290866  0.133359  0.394333  1
  Zr  Zr38  1  0.957532  0.133359  0.394333  1
  Zr  Zr39  1  0.888859  0.662329  0.378628  1
  Zr  Zr40  1  0.624199  0.133359  0.394333  1
  Zr  Zr41  1  0.555526  0.662329  0.378628  1
  Zr  Zr42  1  0.222192  0.662329  0.378628  1
  Zr  Zr43  1  0.879831  0.868878  0.402376  1
  Zr  Zr44  1  0.546497  0.868878  0.402376  1
  Zr  Zr45  1  0.476718  0.397177  0.386114  1
  Zr  Zr46  1  0.213164  0.868878  0.402376  1
  Zr  Zr47  1  0.143385  0.397177  0.386114  1
  Zr  Zr48  1  0.810051  0.397177  0.386114  1
  Zr  Zr49  1  0.094703  0.074548  0.425628  1
  Zr  Zr50  1  0.761369  0.074548  0.425628  1
  Zr  Zr51  1  0.692439  0.603874  0.410218  1
  Zr  Zr52  1  0.428036  0.074548  0.425628  1
  Zr  Zr53  1  0.359105  0.603874  0.410218  1
  Zr  Zr54  1  0.025772  0.603874  0.410218  1
  Zr  Zr55  1  0.683916  0.810115  0.433408  1
  Zr  Zr56  1  0.350583  0.810115  0.433408  1
  Zr  Zr57  1  0.281761  0.339563  0.417968  1
  Zr  Zr58  1  0.017249  0.810115  0.433408  1
  Zr  Zr59  1  0.948428  0.339563  0.417968  1
  Zr  Zr60  1  0.615094  0.339563  0.417968  1
  Zr  Zr61  1  0.898599  0.015782  0.457120  1
  Zr  Zr62  1  0.565265  0.015782  0.457120  1
  Zr  Zr63  1  0.496473  0.544956  0.441329  1
  Zr  Zr64  1  0.231932  0.015782  0.457120  1
  Zr  Zr65  1  0.163140  0.544956  0.441329  1
  Zr  Zr66  1  0.829806  0.544956  0.441329  1
  Zr  Zr67  1  0.487737  0.750934  0.464900  1
  Zr  Zr68  1  0.154404  0.750934  0.464900  1
  Zr  Zr69  1  0.085746  0.280418  0.449159  1
  Zr  Zr70  1  0.821071  0.750934  0.464900  1
  Zr  Zr71  1  0.752413  0.280418  0.449159  1
  Zr  Zr72  1  0.419079  0.280418  0.449159  1
  Zr  Zr73  1  0.702351  0.956682  0.488371  1
  Zr  Zr74  1  0.369018  0.956682  0.488371  1
  Zr  Zr75  1  0.300389  0.486152  0.472807  1
  Zr  Zr76  1  0.035684  0.956682  0.488371  1
  Zr  Zr77  1  0.967056  0.486152  0.472807  1
  Zr  Zr78  1  0.633723  0.486152  0.472807  1
  Zr  Zr79  1  0.291670  0.692075  0.496212  1
  Zr  Zr80  1  0.958337  0.692075  0.496212  1
  Zr  Zr81  1  0.889625  0.221435  0.480551  1
  Zr  Zr82  1  0.625004  0.692075  0.496212  1
  Zr  Zr83  1  0.556291  0.221435  0.480551  1
  Zr  Zr84  1  0.222958  0.221435  0.480551  1
  Zr  Zr85  1  0.506344  0.897891  0.519772  1
  Zr  Zr86  1  0.173010  0.897891  0.519772  1
  Zr  Zr87  1  0.104298  0.427251  0.504111  1
  Zr  Zr88  1  0.839677  0.897891  0.519772  1
  Zr  Zr89  1  0.770965  0.427251  0.504111  1
  Zr  Zr90  1  0.437632  0.427251  0.504111  1
  Zr  Zr91  1  0.095579  0.633175  0.527516  1
  Zr  Zr92  1  0.762246  0.633175  0.527516  1
  Zr  Zr93  1  0.693618  0.162644  0.511952  1
  Zr  Zr94  1  0.428912  0.633175  0.527516  1
  Zr  Zr95  1  0.360284  0.162644  0.511952  1
  Zr  Zr96  1  0.026951  0.162644  0.511952  1
  Zr  Zr97  1  0.310222  0.838909  0.551164  1
  Zr  Zr98  1  0.976889  0.838909  0.551164  1
  Zr  Zr99  1  0.908231  0.368393  0.535424  1
  Zr  Zr100  1  0.643556  0.838909  0.551164  1
  Zr  Zr101  1  0.574898  0.368393  0.535424  1
  Zr  Zr102  1  0.241565  0.368393  0.535424  1
  Zr  Zr103  1  0.899495  0.574371  0.558994  1
  Zr  Zr104  1  0.566162  0.574371  0.558994  1
  Zr  Zr105  1  0.497370  0.103544  0.543203  1
  Zr  Zr106  1  0.232829  0.574371  0.558994  1
  Zr  Zr107  1  0.164037  0.103544  0.543203  1
  Zr  Zr108  1  0.830703  0.103544  0.543203  1
  Zr  Zr109  1  0.114208  0.779764  0.582355  1
  Zr  Zr110  1  0.780874  0.779764  0.582355  1
  Zr  Zr111  1  0.712053  0.309212  0.566915  1
  Zr  Zr112  1  0.447541  0.779764  0.582355  1
  Zr  Zr113  1  0.378719  0.309212  0.566915  1
  Zr  Zr114  1  0.045386  0.309212  0.566915  1
  Zr  Zr115  1  0.703530  0.515453  0.590105  1
  Zr  Zr116  1  0.370196  0.515453  0.590105  1
  Zr  Zr117  1  0.301266  0.044778  0.574695  1
  Zr  Zr118  1  0.036863  0.515453  0.590105  1
  Zr  Zr119  1  0.967933  0.044778  0.574695  1
  Zr  Zr120  1  0.634599  0.044778  0.574695  1
  Zr  Zr121  1  0.919250  0.722149  0.614209  1
  Zr  Zr122  1  0.585917  0.722149  0.614209  1
  Zr  Zr123  1  0.516138  0.250448  0.597947  1
  Zr  Zr124  1  0.252584  0.722149  0.614209  1
  Zr  Zr125  1  0.182805  0.250448  0.597947  1
  Zr  Zr126  1  0.849471  0.250448  0.597947  1
  Zr  Zr127  1  0.507110  0.456998  0.621695  1
  Zr  Zr128  1  0.173776  0.456998  0.621695  1
  Zr  Zr129  1  0.105103  0.985967  0.605990  1
  Zr  Zr130  1  0.840443  0.456998  0.621695  1
  Zr  Zr131  1  0.771770  0.985967  0.605990  1
  Zr  Zr132  1  0.438436  0.985967  0.605990  1
  Zr  Zr133  1  0.723124  0.660946  0.644873  1
  Zr  Zr134  1  0.389790  0.660946  0.644873  1
  Zr  Zr135  1  0.320730  0.191478  0.630073  1
  Zr  Zr136  1  0.056457  0.660946  0.644873  1
  Zr  Zr137  1  0.987397  0.191478  0.630073  1
  Zr  Zr138  1  0.654063  0.191478  0.630073  1
  Zr  Zr139  1  0.308786  0.396034  0.652532  1
  Zr  Zr140  1  0.975453  0.396034  0.652532  1
  Zr  Zr141  1  0.907008  0.925996  0.637157  1
  Zr  Zr142  1  0.642120  0.396034  0.652532  1
  Zr  Zr143  1  0.573674  0.925996  0.637157  1
  Zr  Zr144  1  0.240341  0.925996  0.637157  1
  Zr  Zr145  1  0.528455  0.603497  0.677449  1
  Zr  Zr146  1  0.195121  0.603497  0.677449  1
  Zr  Zr147  1  0.124865  0.129847  0.660838  1
  Zr  Zr148  1  0.861788  0.603497  0.677449  1
  Zr  Zr149  1  0.791531  0.129847  0.660838  1
  Zr  Zr150  1  0.458198  0.129847  0.660838  1
  Zr  Zr151  1  0.113628  0.340806  0.684977  1
  Zr  Zr152  1  0.780295  0.340806  0.684977  1
  Zr  Zr153  1  0.712373  0.868561  0.669867  1
  Zr  Zr154  1  0.446962  0.340806  0.684977  1
  Zr  Zr155  1  0.379040  0.868561  0.669867  1
  Zr  Zr156  1  0.045706  0.868561  0.669867  1
  Zr  Zr157  1  0.331888  0.542777  0.706427  1
  Zr  Zr158  1  0.998555  0.542777  0.706427  1
  Zr  Zr159  1  0.934334  0.075322  0.692512  1
  Zr  Zr160  1  0.665222  0.542777  0.706427  1
  Zr  Zr161  1  0.601001  0.075322  0.692512  1
  Zr  Zr162  1  0.267668  0.075322  0.692512  1
  Zr  Zr163  1  0.917005  0.277309  0.712925  1
  Zr  Zr164  1  0.583671  0.277309  0.712925  1
  Zr  Zr165  1  0.515563  0.808093  0.698618  1
  Zr  Zr166  1  0.250338  0.277309  0.712925  1
  Zr  Zr167  1  0.182230  0.808093  0.698618  1
  Zr  Zr168  1  0.848896  0.808093  0.698618  1
