# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.85365184
_cell_length_b   16.33374542
_cell_length_c   46.47064003
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.09346927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr168
_cell_volume   8974.6110296
_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  0.866290  0.189698  0.327520  1
  Zr  Zr2  1  0.366290  0.189698  0.327520  1
  Zr  Zr3  1  0.300317  0.557551  0.307619  1
  Zr  Zr4  1  0.733634  0.924429  0.288882  1
  Zr  Zr5  1  0.800317  0.557551  0.307619  1
  Zr  Zr6  1  0.233634  0.924429  0.288882  1
  Zr  Zr7  1  0.833476  0.373930  0.317801  1
  Zr  Zr8  1  0.333476  0.373930  0.317801  1
  Zr  Zr9  1  0.267264  0.741484  0.297401  1
  Zr  Zr10  1  0.401591  0.010437  0.339956  1
  Zr  Zr11  1  0.767264  0.741484  0.297401  1
  Zr  Zr12  1  0.901591  0.010437  0.339956  1
  Zr  Zr13  1  0.083476  0.373930  0.317801  1
  Zr  Zr14  1  0.583476  0.373930  0.317801  1
  Zr  Zr15  1  0.517264  0.741484  0.297401  1
  Zr  Zr16  1  0.651591  0.010437  0.339956  1
  Zr  Zr17  1  0.017264  0.741484  0.297401  1
  Zr  Zr18  1  0.151591  0.010437  0.339956  1
  Zr  Zr19  1  0.616290  0.189698  0.327520  1
  Zr  Zr20  1  0.116290  0.189698  0.327520  1
  Zr  Zr21  1  0.050317  0.557551  0.307619  1
  Zr  Zr22  1  0.483634  0.924429  0.288882  1
  Zr  Zr23  1  0.550317  0.557551  0.307619  1
  Zr  Zr24  1  0.983634  0.924429  0.288882  1
  Zr  Zr25  1  0.571879  0.101341  0.391062  1
  Zr  Zr26  1  0.071879  0.101341  0.391062  1
  Zr  Zr27  1  0.003640  0.464676  0.369445  1
  Zr  Zr28  1  0.436145  0.829555  0.349253  1
  Zr  Zr29  1  0.503640  0.464676  0.369445  1
  Zr  Zr30  1  0.936145  0.829555  0.349253  1
  Zr  Zr31  1  0.537260  0.282019  0.379538  1
  Zr  Zr32  1  0.037260  0.282019  0.379538  1
  Zr  Zr33  1  0.969917  0.647148  0.359347  1
  Zr  Zr34  1  0.105641  0.918918  0.401997  1
  Zr  Zr35  1  0.469917  0.647148  0.359347  1
  Zr  Zr36  1  0.605641  0.918918  0.401997  1
  Zr  Zr37  1  0.787260  0.282019  0.379538  1
  Zr  Zr38  1  0.287260  0.282019  0.379538  1
  Zr  Zr39  1  0.219917  0.647148  0.359347  1
  Zr  Zr40  1  0.355641  0.918918  0.401997  1
  Zr  Zr41  1  0.719917  0.647148  0.359347  1
  Zr  Zr42  1  0.855641  0.918918  0.401997  1
  Zr  Zr43  1  0.321879  0.101341  0.391062  1
  Zr  Zr44  1  0.821879  0.101341  0.391062  1
  Zr  Zr45  1  0.753640  0.464676  0.369445  1
  Zr  Zr46  1  0.186145  0.829555  0.349253  1
  Zr  Zr47  1  0.253640  0.464676  0.369445  1
  Zr  Zr48  1  0.686145  0.829555  0.349253  1
  Zr  Zr49  1  0.275999  0.009994  0.453854  1
  Zr  Zr50  1  0.775999  0.009994  0.453854  1
  Zr  Zr51  1  0.707471  0.372803  0.432003  1
  Zr  Zr52  1  0.139644  0.736987  0.411830  1
  Zr  Zr53  1  0.207471  0.372803  0.432003  1
  Zr  Zr54  1  0.639644  0.736987  0.411830  1
  Zr  Zr55  1  0.241841  0.191613  0.442912  1
  Zr  Zr56  1  0.741841  0.191613  0.442912  1
  Zr  Zr57  1  0.673585  0.554945  0.421875  1
  Zr  Zr58  1  0.809854  0.827772  0.464186  1
  Zr  Zr59  1  0.173585  0.554945  0.421875  1
  Zr  Zr60  1  0.309854  0.827772  0.464186  1
  Zr  Zr61  1  0.491841  0.191613  0.442912  1
  Zr  Zr62  1  0.991841  0.191613  0.442912  1
  Zr  Zr63  1  0.923585  0.554945  0.421875  1
  Zr  Zr64  1  0.059854  0.827772  0.464186  1
  Zr  Zr65  1  0.423585  0.554945  0.421875  1
  Zr  Zr66  1  0.559854  0.827772  0.464186  1
  Zr  Zr67  1  0.025999  0.009994  0.453854  1
  Zr  Zr68  1  0.525999  0.009994  0.453854  1
  Zr  Zr69  1  0.457471  0.372803  0.432003  1
  Zr  Zr70  1  0.889644  0.736987  0.411830  1
  Zr  Zr71  1  0.957471  0.372803  0.432003  1
  Zr  Zr72  1  0.389644  0.736987  0.411830  1
  Zr  Zr73  1  0.980088  0.918602  0.516458  1
  Zr  Zr74  1  0.480088  0.918602  0.516458  1
  Zr  Zr75  1  0.411700  0.281688  0.494921  1
  Zr  Zr76  1  0.843699  0.645539  0.474227  1
  Zr  Zr77  1  0.911700  0.281688  0.494921  1
  Zr  Zr78  1  0.343699  0.645539  0.474227  1
  Zr  Zr79  1  0.945957  0.100270  0.505862  1
  Zr  Zr80  1  0.445957  0.100270  0.505862  1
  Zr  Zr81  1  0.377568  0.463355  0.484324  1
  Zr  Zr82  1  0.513958  0.736419  0.526556  1
  Zr  Zr83  1  0.877568  0.463355  0.484324  1
  Zr  Zr84  1  0.013958  0.736419  0.526556  1
  Zr  Zr85  1  0.195957  0.100270  0.505862  1
  Zr  Zr86  1  0.695957  0.100270  0.505862  1
  Zr  Zr87  1  0.627568  0.463355  0.484324  1
  Zr  Zr88  1  0.763958  0.736419  0.526556  1
  Zr  Zr89  1  0.127568  0.463355  0.484324  1
  Zr  Zr90  1  0.263958  0.736419  0.526556  1
  Zr  Zr91  1  0.730088  0.918602  0.516458  1
  Zr  Zr92  1  0.230088  0.918602  0.516458  1
  Zr  Zr93  1  0.161700  0.281688  0.494921  1
  Zr  Zr94  1  0.593699  0.645539  0.474227  1
  Zr  Zr95  1  0.661700  0.281688  0.494921  1
  Zr  Zr96  1  0.093699  0.645539  0.474227  1
  Zr  Zr97  1  0.684072  0.827013  0.578908  1
  Zr  Zr98  1  0.184072  0.827013  0.578908  1
  Zr  Zr99  1  0.115815  0.190344  0.557871  1
  Zr  Zr100  1  0.547803  0.554185  0.536596  1
  Zr  Zr101  1  0.615815  0.190344  0.557871  1
  Zr  Zr102  1  0.047803  0.554185  0.536596  1
  Zr  Zr103  1  0.650185  0.009155  0.568780  1
  Zr  Zr104  1  0.150185  0.009155  0.568780  1
  Zr  Zr105  1  0.081658  0.371963  0.546929  1
  Zr  Zr106  1  0.218013  0.644970  0.588953  1
  Zr  Zr107  1  0.581658  0.371963  0.546929  1
  Zr  Zr108  1  0.718013  0.644970  0.588953  1
  Zr  Zr109  1  0.900185  0.009155  0.568780  1
  Zr  Zr110  1  0.400185  0.009155  0.568780  1
  Zr  Zr111  1  0.331658  0.371963  0.546929  1
  Zr  Zr112  1  0.468013  0.644970  0.588953  1
  Zr  Zr113  1  0.831658  0.371963  0.546929  1
  Zr  Zr114  1  0.968013  0.644970  0.588953  1
  Zr  Zr115  1  0.434072  0.827013  0.578908  1
  Zr  Zr116  1  0.934072  0.827013  0.578908  1
  Zr  Zr117  1  0.865815  0.190344  0.557871  1
  Zr  Zr118  1  0.297803  0.554185  0.536596  1
  Zr  Zr119  1  0.365815  0.190344  0.557871  1
  Zr  Zr120  1  0.797803  0.554185  0.536596  1
  Zr  Zr121  1  0.387740  0.734809  0.641436  1
  Zr  Zr122  1  0.887740  0.734809  0.641436  1
  Zr  Zr123  1  0.820396  0.099939  0.621245  1
  Zr  Zr124  1  0.252015  0.463039  0.598786  1
  Zr  Zr125  1  0.320396  0.099939  0.621245  1
  Zr  Zr126  1  0.752015  0.463039  0.598786  1
  Zr  Zr127  1  0.354017  0.917282  0.631337  1
  Zr  Zr128  1  0.854017  0.917282  0.631337  1
  Zr  Zr129  1  0.785778  0.280617  0.609720  1
  Zr  Zr130  1  0.921511  0.552402  0.651530  1
  Zr  Zr131  1  0.285778  0.280617  0.609720  1
  Zr  Zr132  1  0.421511  0.552402  0.651530  1
  Zr  Zr133  1  0.604017  0.917282  0.631337  1
  Zr  Zr134  1  0.104017  0.917282  0.631337  1
  Zr  Zr135  1  0.035778  0.280617  0.609720  1
  Zr  Zr136  1  0.171511  0.552402  0.651530  1
  Zr  Zr137  1  0.535778  0.280617  0.609720  1
  Zr  Zr138  1  0.671511  0.552402  0.651530  1
  Zr  Zr139  1  0.137740  0.734809  0.641436  1
  Zr  Zr140  1  0.637740  0.734809  0.641436  1
  Zr  Zr141  1  0.570396  0.099939  0.621245  1
  Zr  Zr142  1  0.002015  0.463039  0.598786  1
  Zr  Zr143  1  0.070396  0.099939  0.621245  1
  Zr  Zr144  1  0.502015  0.463039  0.598786  1
  Zr  Zr145  1  0.090392  0.640474  0.703381  1
  Zr  Zr146  1  0.590392  0.640474  0.703381  1
  Zr  Zr147  1  0.524180  0.008027  0.682981  1
  Zr  Zr148  1  0.956066  0.371521  0.660826  1
  Zr  Zr149  1  0.024180  0.008027  0.682981  1
  Zr  Zr150  1  0.456066  0.371521  0.660826  1
  Zr  Zr151  1  0.057339  0.824407  0.693163  1
  Zr  Zr152  1  0.557339  0.824407  0.693163  1
  Zr  Zr153  1  0.491366  0.192259  0.673263  1
  Zr  Zr154  1  0.624023  0.457528  0.711901  1
  Zr  Zr155  1  0.991366  0.192259  0.673263  1
  Zr  Zr156  1  0.124023  0.457528  0.711901  1
  Zr  Zr157  1  0.307339  0.824407  0.693163  1
  Zr  Zr158  1  0.807339  0.824407  0.693163  1
  Zr  Zr159  1  0.741366  0.192259  0.673263  1
  Zr  Zr160  1  0.874023  0.457528  0.711901  1
  Zr  Zr161  1  0.241366  0.192259  0.673263  1
  Zr  Zr162  1  0.374023  0.457528  0.711901  1
  Zr  Zr163  1  0.840392  0.640474  0.703381  1
  Zr  Zr164  1  0.340392  0.640474  0.703381  1
  Zr  Zr165  1  0.274180  0.008027  0.682981  1
  Zr  Zr166  1  0.706066  0.371521  0.660826  1
  Zr  Zr167  1  0.774180  0.008027  0.682981  1
  Zr  Zr168  1  0.206066  0.371521  0.660826  1
