# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.67576180
_cell_length_b   14.13813119
_cell_length_c   47.42230123
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr216
_cell_volume   11180.4765473
_cell_formula_units_Z   216
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  0.113152  0.637365  0.315677  1
  Zr  Zr2  1  0.279963  0.714983  0.291961  1
  Zr  Zr3  1  0.113296  0.214983  0.291961  1
  Zr  Zr4  1  0.446485  0.637365  0.315677  1
  Zr  Zr5  1  0.613296  0.714983  0.291961  1
  Zr  Zr6  1  0.279818  0.137365  0.315677  1
  Zr  Zr7  1  0.446630  0.214983  0.291961  1
  Zr  Zr8  1  0.779818  0.637365  0.315677  1
  Zr  Zr9  1  0.946630  0.714983  0.291961  1
  Zr  Zr10  1  0.613152  0.137365  0.315677  1
  Zr  Zr11  1  0.779963  0.214983  0.291961  1
  Zr  Zr12  1  0.946485  0.137365  0.315677  1
  Zr  Zr13  1  0.059720  0.004603  0.280784  1
  Zr  Zr14  1  0.225890  0.925328  0.303268  1
  Zr  Zr15  1  0.059224  0.425328  0.303268  1
  Zr  Zr16  1  0.393054  0.004603  0.280784  1
  Zr  Zr17  1  0.559224  0.925328  0.303268  1
  Zr  Zr18  1  0.226387  0.504603  0.280784  1
  Zr  Zr19  1  0.392557  0.425328  0.303268  1
  Zr  Zr20  1  0.726387  0.004603  0.280784  1
  Zr  Zr21  1  0.892557  0.925328  0.303268  1
  Zr  Zr22  1  0.559720  0.504603  0.280784  1
  Zr  Zr23  1  0.725890  0.425328  0.303268  1
  Zr  Zr24  1  0.893054  0.504603  0.280784  1
  Zr  Zr25  1  0.114465  0.481769  0.366393  1
  Zr  Zr26  1  0.281046  0.559135  0.341578  1
  Zr  Zr27  1  0.114379  0.059135  0.341578  1
  Zr  Zr28  1  0.447798  0.481769  0.366393  1
  Zr  Zr29  1  0.614379  0.559135  0.341578  1
  Zr  Zr30  1  0.281132  0.981769  0.366393  1
  Zr  Zr31  1  0.447713  0.059135  0.341578  1
  Zr  Zr32  1  0.781132  0.481769  0.366393  1
  Zr  Zr33  1  0.947713  0.559135  0.341578  1
  Zr  Zr34  1  0.614465  0.981769  0.366393  1
  Zr  Zr35  1  0.781046  0.059135  0.341578  1
  Zr  Zr36  1  0.947798  0.981769  0.366393  1
  Zr  Zr37  1  0.059758  0.847158  0.328188  1
  Zr  Zr38  1  0.225871  0.770906  0.353985  1
  Zr  Zr39  1  0.059204  0.270906  0.353985  1
  Zr  Zr40  1  0.393091  0.847158  0.328188  1
  Zr  Zr41  1  0.559204  0.770906  0.353985  1
  Zr  Zr42  1  0.226424  0.347158  0.328188  1
  Zr  Zr43  1  0.392537  0.270906  0.353985  1
  Zr  Zr44  1  0.726424  0.847158  0.328188  1
  Zr  Zr45  1  0.892537  0.770906  0.353985  1
  Zr  Zr46  1  0.559758  0.347158  0.328188  1
  Zr  Zr47  1  0.725871  0.270906  0.353985  1
  Zr  Zr48  1  0.893091  0.347158  0.328188  1
  Zr  Zr49  1  0.113957  0.326088  0.416419  1
  Zr  Zr50  1  0.280597  0.403867  0.391421  1
  Zr  Zr51  1  0.113931  0.903867  0.391421  1
  Zr  Zr52  1  0.447290  0.326088  0.416419  1
  Zr  Zr53  1  0.613931  0.403867  0.391421  1
  Zr  Zr54  1  0.280624  0.826088  0.416419  1
  Zr  Zr55  1  0.447264  0.903867  0.391421  1
  Zr  Zr56  1  0.780624  0.326088  0.416419  1
  Zr  Zr57  1  0.947264  0.403867  0.391421  1
  Zr  Zr58  1  0.613957  0.826088  0.416419  1
  Zr  Zr59  1  0.780597  0.903867  0.391421  1
  Zr  Zr60  1  0.947290  0.826088  0.416419  1
  Zr  Zr61  1  0.059496  0.693004  0.378777  1
  Zr  Zr62  1  0.226155  0.615076  0.403941  1
  Zr  Zr63  1  0.059488  0.115076  0.403941  1
  Zr  Zr64  1  0.392830  0.693004  0.378777  1
  Zr  Zr65  1  0.559488  0.615076  0.403941  1
  Zr  Zr66  1  0.226163  0.193004  0.378777  1
  Zr  Zr67  1  0.392822  0.115076  0.403941  1
  Zr  Zr68  1  0.726163  0.693004  0.378777  1
  Zr  Zr69  1  0.892822  0.615076  0.403941  1
  Zr  Zr70  1  0.559496  0.193004  0.378777  1
  Zr  Zr71  1  0.726155  0.115076  0.403941  1
  Zr  Zr72  1  0.892830  0.193004  0.378777  1
  Zr  Zr73  1  0.113935  0.170374  0.466478  1
  Zr  Zr74  1  0.280576  0.248214  0.441424  1
  Zr  Zr75  1  0.113910  0.748214  0.441424  1
  Zr  Zr76  1  0.447268  0.170374  0.466478  1
  Zr  Zr77  1  0.613910  0.248214  0.441424  1
  Zr  Zr78  1  0.280602  0.670374  0.466478  1
  Zr  Zr79  1  0.447243  0.748214  0.441424  1
  Zr  Zr80  1  0.780602  0.170374  0.466478  1
  Zr  Zr81  1  0.947243  0.248214  0.441424  1
  Zr  Zr82  1  0.613935  0.670374  0.466478  1
  Zr  Zr83  1  0.780576  0.748214  0.441424  1
  Zr  Zr84  1  0.947268  0.670374  0.466478  1
  Zr  Zr85  1  0.059461  0.537207  0.428886  1
  Zr  Zr86  1  0.226109  0.459321  0.453960  1
  Zr  Zr87  1  0.059443  0.959321  0.453960  1
  Zr  Zr88  1  0.392795  0.537207  0.428886  1
  Zr  Zr89  1  0.559443  0.459321  0.453960  1
  Zr  Zr90  1  0.226128  0.037207  0.428886  1
  Zr  Zr91  1  0.392776  0.959321  0.453960  1
  Zr  Zr92  1  0.726128  0.537207  0.428886  1
  Zr  Zr93  1  0.892776  0.459321  0.453960  1
  Zr  Zr94  1  0.559461  0.037207  0.428886  1
  Zr  Zr95  1  0.726109  0.959321  0.453960  1
  Zr  Zr96  1  0.892795  0.037207  0.428886  1
  Zr  Zr97  1  0.113921  0.014656  0.516527  1
  Zr  Zr98  1  0.280578  0.092522  0.491484  1
  Zr  Zr99  1  0.113911  0.592522  0.491484  1
  Zr  Zr100  1  0.447255  0.014656  0.516527  1
  Zr  Zr101  1  0.613911  0.092522  0.491484  1
  Zr  Zr102  1  0.280588  0.514656  0.516527  1
  Zr  Zr103  1  0.447245  0.592522  0.491484  1
  Zr  Zr104  1  0.780588  0.014656  0.516527  1
  Zr  Zr105  1  0.947245  0.092522  0.491484  1
  Zr  Zr106  1  0.613921  0.514656  0.516527  1
  Zr  Zr107  1  0.780578  0.592522  0.491484  1
  Zr  Zr108  1  0.947255  0.514656  0.516527  1
  Zr  Zr109  1  0.059421  0.381473  0.478962  1
  Zr  Zr110  1  0.226098  0.303608  0.504006  1
  Zr  Zr111  1  0.059431  0.803608  0.504006  1
  Zr  Zr112  1  0.392755  0.381473  0.478962  1
  Zr  Zr113  1  0.559431  0.303608  0.504006  1
  Zr  Zr114  1  0.226088  0.881473  0.478962  1
  Zr  Zr115  1  0.392765  0.803608  0.504006  1
  Zr  Zr116  1  0.726088  0.381473  0.478962  1
  Zr  Zr117  1  0.892765  0.303608  0.504006  1
  Zr  Zr118  1  0.559421  0.881473  0.478962  1
  Zr  Zr119  1  0.726098  0.803608  0.504006  1
  Zr  Zr120  1  0.892755  0.881473  0.478962  1
  Zr  Zr121  1  0.113881  0.858922  0.566603  1
  Zr  Zr122  1  0.280566  0.936809  0.541529  1
  Zr  Zr123  1  0.113900  0.436809  0.541529  1
  Zr  Zr124  1  0.447214  0.858922  0.566603  1
  Zr  Zr125  1  0.613900  0.936809  0.541529  1
  Zr  Zr126  1  0.280548  0.358922  0.566603  1
  Zr  Zr127  1  0.447233  0.436809  0.541529  1
  Zr  Zr128  1  0.780548  0.858922  0.566603  1
  Zr  Zr129  1  0.947233  0.936809  0.541529  1
  Zr  Zr130  1  0.613881  0.358922  0.566603  1
  Zr  Zr131  1  0.780566  0.436809  0.541529  1
  Zr  Zr132  1  0.947214  0.358922  0.566603  1
  Zr  Zr133  1  0.059408  0.225755  0.529012  1
  Zr  Zr134  1  0.226099  0.147916  0.554065  1
  Zr  Zr135  1  0.059433  0.647916  0.554065  1
  Zr  Zr136  1  0.392741  0.225755  0.529012  1
  Zr  Zr137  1  0.559433  0.147916  0.554065  1
  Zr  Zr138  1  0.226074  0.725755  0.529012  1
  Zr  Zr139  1  0.392766  0.647916  0.554065  1
  Zr  Zr140  1  0.726074  0.225755  0.529012  1
  Zr  Zr141  1  0.892766  0.147916  0.554065  1
  Zr  Zr142  1  0.559408  0.725755  0.529012  1
  Zr  Zr143  1  0.726099  0.647916  0.554065  1
  Zr  Zr144  1  0.892741  0.725755  0.529012  1
  Zr  Zr145  1  0.113846  0.703126  0.616712  1
  Zr  Zr146  1  0.280521  0.781054  0.591548  1
  Zr  Zr147  1  0.113854  0.281054  0.591548  1
  Zr  Zr148  1  0.447180  0.703126  0.616712  1
  Zr  Zr149  1  0.613854  0.781054  0.591548  1
  Zr  Zr150  1  0.280513  0.203126  0.616712  1
  Zr  Zr151  1  0.447187  0.281054  0.591548  1
  Zr  Zr152  1  0.780513  0.703126  0.616712  1
  Zr  Zr153  1  0.947187  0.781054  0.591548  1
  Zr  Zr154  1  0.613846  0.203126  0.616712  1
  Zr  Zr155  1  0.780521  0.281054  0.591548  1
  Zr  Zr156  1  0.947180  0.203126  0.616712  1
  Zr  Zr157  1  0.059385  0.070042  0.579070  1
  Zr  Zr158  1  0.226078  0.992263  0.604068  1
  Zr  Zr159  1  0.059412  0.492263  0.604068  1
  Zr  Zr160  1  0.392719  0.070042  0.579070  1
  Zr  Zr161  1  0.559412  0.992263  0.604068  1
  Zr  Zr162  1  0.226052  0.570042  0.579070  1
  Zr  Zr163  1  0.392745  0.492263  0.604068  1
  Zr  Zr164  1  0.726052  0.070042  0.579070  1
  Zr  Zr165  1  0.892745  0.992263  0.604068  1
  Zr  Zr166  1  0.559385  0.570042  0.579070  1
  Zr  Zr167  1  0.726078  0.492263  0.604068  1
  Zr  Zr168  1  0.892719  0.570042  0.579070  1
  Zr  Zr169  1  0.113585  0.548972  0.667302  1
  Zr  Zr170  1  0.280805  0.625223  0.641504  1
  Zr  Zr171  1  0.114139  0.125223  0.641504  1
  Zr  Zr172  1  0.446918  0.548972  0.667302  1
  Zr  Zr173  1  0.614139  0.625223  0.641504  1
  Zr  Zr174  1  0.280252  0.048972  0.667302  1
  Zr  Zr175  1  0.447472  0.125223  0.641504  1
  Zr  Zr176  1  0.780252  0.548972  0.667302  1
  Zr  Zr177  1  0.947472  0.625223  0.641504  1
  Zr  Zr178  1  0.613585  0.048972  0.667302  1
  Zr  Zr179  1  0.780805  0.125223  0.641504  1
  Zr  Zr180  1  0.946918  0.048972  0.667302  1
  Zr  Zr181  1  0.058878  0.914361  0.629097  1
  Zr  Zr182  1  0.225630  0.836994  0.653911  1
  Zr  Zr183  1  0.058963  0.336994  0.653911  1
  Zr  Zr184  1  0.392211  0.914361  0.629097  1
  Zr  Zr185  1  0.558963  0.836994  0.653911  1
  Zr  Zr186  1  0.225544  0.414361  0.629097  1
  Zr  Zr187  1  0.392297  0.336994  0.653911  1
  Zr  Zr188  1  0.725544  0.914361  0.629097  1
  Zr  Zr189  1  0.892297  0.836994  0.653911  1
  Zr  Zr190  1  0.558878  0.414361  0.629097  1
  Zr  Zr191  1  0.725630  0.336994  0.653911  1
  Zr  Zr192  1  0.892211  0.414361  0.629097  1
  Zr  Zr193  1  0.113622  0.391527  0.714705  1
  Zr  Zr194  1  0.280785  0.470802  0.692221  1
  Zr  Zr195  1  0.114119  0.970802  0.692221  1
  Zr  Zr196  1  0.446956  0.391527  0.714705  1
  Zr  Zr197  1  0.614119  0.470802  0.692221  1
  Zr  Zr198  1  0.280289  0.891527  0.714705  1
  Zr  Zr199  1  0.447452  0.970802  0.692221  1
  Zr  Zr200  1  0.780289  0.391527  0.714705  1
  Zr  Zr201  1  0.947452  0.470802  0.692221  1
  Zr  Zr202  1  0.613622  0.891527  0.714705  1
  Zr  Zr203  1  0.780785  0.970802  0.692221  1
  Zr  Zr204  1  0.946956  0.891527  0.714705  1
  Zr  Zr205  1  0.060191  0.758765  0.679813  1
  Zr  Zr206  1  0.226713  0.681147  0.703528  1
  Zr  Zr207  1  0.060046  0.181147  0.703528  1
  Zr  Zr208  1  0.393524  0.758765  0.679813  1
  Zr  Zr209  1  0.560046  0.681147  0.703528  1
  Zr  Zr210  1  0.226858  0.258765  0.679813  1
  Zr  Zr211  1  0.393380  0.181147  0.703528  1
  Zr  Zr212  1  0.726858  0.758765  0.679813  1
  Zr  Zr213  1  0.893380  0.681147  0.703528  1
  Zr  Zr214  1  0.560191  0.258765  0.679813  1
  Zr  Zr215  1  0.726713  0.181147  0.703528  1
  Zr  Zr216  1  0.893524  0.258765  0.679813  1
