# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.17125249
_cell_length_b   14.16457360
_cell_length_c   49.16708629
_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   Zr180
_cell_volume   9819.82641392
_cell_formula_units_Z   180
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  0.115193  0.449504  0.360145  1
  Zr  Zr2  1  0.448526  0.116171  0.360145  1
  Zr  Zr3  1  0.510809  0.511851  0.306170  1
  Zr  Zr4  1  0.781860  0.782837  0.360145  1
  Zr  Zr5  1  0.844142  0.178518  0.306170  1
  Zr  Zr6  1  0.812224  0.479842  0.330714  1
  Zr  Zr7  1  0.177475  0.845185  0.306170  1
  Zr  Zr8  1  0.145557  0.146509  0.330714  1
  Zr  Zr9  1  0.478891  0.813176  0.330714  1
  Zr  Zr10  1  0.978891  0.313176  0.330714  1
  Zr  Zr11  1  0.312224  0.979842  0.330714  1
  Zr  Zr12  1  0.281860  0.282837  0.360145  1
  Zr  Zr13  1  0.645557  0.646509  0.330714  1
  Zr  Zr14  1  0.615193  0.949504  0.360145  1
  Zr  Zr15  1  0.677475  0.345185  0.306170  1
  Zr  Zr16  1  0.948526  0.616171  0.360145  1
  Zr  Zr17  1  0.010809  0.011851  0.306170  1
  Zr  Zr18  1  0.344142  0.678518  0.306170  1
  Zr  Zr19  1  0.177475  0.345185  0.306170  1
  Zr  Zr20  1  0.510809  0.011851  0.306170  1
  Zr  Zr21  1  0.478891  0.313176  0.330714  1
  Zr  Zr22  1  0.844142  0.678518  0.306170  1
  Zr  Zr23  1  0.812224  0.979842  0.330714  1
  Zr  Zr24  1  0.781860  0.282837  0.360145  1
  Zr  Zr25  1  0.145557  0.646509  0.330714  1
  Zr  Zr26  1  0.115193  0.949504  0.360145  1
  Zr  Zr27  1  0.448526  0.616171  0.360145  1
  Zr  Zr28  1  0.010809  0.511851  0.306170  1
  Zr  Zr29  1  0.344142  0.178518  0.306170  1
  Zr  Zr30  1  0.312224  0.479842  0.330714  1
  Zr  Zr31  1  0.677475  0.845185  0.306170  1
  Zr  Zr32  1  0.645557  0.146509  0.330714  1
  Zr  Zr33  1  0.615193  0.449504  0.360145  1
  Zr  Zr34  1  0.978891  0.813176  0.330714  1
  Zr  Zr35  1  0.948526  0.116171  0.360145  1
  Zr  Zr36  1  0.281860  0.782837  0.360145  1
  Zr  Zr37  1  0.021900  0.356109  0.443705  1
  Zr  Zr38  1  0.355233  0.022776  0.443705  1
  Zr  Zr39  1  0.417388  0.418311  0.387092  1
  Zr  Zr40  1  0.688567  0.689443  0.443705  1
  Zr  Zr41  1  0.750721  0.084977  0.387092  1
  Zr  Zr42  1  0.719842  0.387423  0.415848  1
  Zr  Zr43  1  0.084055  0.751644  0.387092  1
  Zr  Zr44  1  0.053175  0.054090  0.415848  1
  Zr  Zr45  1  0.386509  0.720756  0.415848  1
  Zr  Zr46  1  0.886509  0.220756  0.415848  1
  Zr  Zr47  1  0.219842  0.887423  0.415848  1
  Zr  Zr48  1  0.188567  0.189443  0.443705  1
  Zr  Zr49  1  0.553175  0.554090  0.415848  1
  Zr  Zr50  1  0.521900  0.856109  0.443705  1
  Zr  Zr51  1  0.584055  0.251644  0.387092  1
  Zr  Zr52  1  0.855233  0.522776  0.443705  1
  Zr  Zr53  1  0.917388  0.918311  0.387092  1
  Zr  Zr54  1  0.250721  0.584977  0.387092  1
  Zr  Zr55  1  0.084055  0.251644  0.387092  1
  Zr  Zr56  1  0.417388  0.918311  0.387092  1
  Zr  Zr57  1  0.386509  0.220756  0.415848  1
  Zr  Zr58  1  0.750721  0.584977  0.387092  1
  Zr  Zr59  1  0.719842  0.887423  0.415848  1
  Zr  Zr60  1  0.688567  0.189443  0.443705  1
  Zr  Zr61  1  0.053175  0.554090  0.415848  1
  Zr  Zr62  1  0.021900  0.856109  0.443705  1
  Zr  Zr63  1  0.355233  0.522776  0.443705  1
  Zr  Zr64  1  0.917388  0.418311  0.387092  1
  Zr  Zr65  1  0.250721  0.084977  0.387092  1
  Zr  Zr66  1  0.219842  0.387423  0.415848  1
  Zr  Zr67  1  0.584055  0.751644  0.387092  1
  Zr  Zr68  1  0.553175  0.054090  0.415848  1
  Zr  Zr69  1  0.521900  0.356109  0.443705  1
  Zr  Zr70  1  0.886509  0.720756  0.415848  1
  Zr  Zr71  1  0.855233  0.022776  0.443705  1
  Zr  Zr72  1  0.188567  0.689443  0.443705  1
  Zr  Zr73  1  0.928375  0.262502  0.528362  1
  Zr  Zr74  1  0.261708  0.929169  0.528362  1
  Zr  Zr75  1  0.324108  0.324960  0.472074  1
  Zr  Zr76  1  0.595041  0.595836  0.528362  1
  Zr  Zr77  1  0.657441  0.991627  0.472074  1
  Zr  Zr78  1  0.626241  0.293731  0.500218  1
  Zr  Zr79  1  0.990775  0.658294  0.472074  1
  Zr  Zr80  1  0.959575  0.960398  0.500218  1
  Zr  Zr81  1  0.292908  0.627065  0.500218  1
  Zr  Zr82  1  0.792908  0.127065  0.500218  1
  Zr  Zr83  1  0.126241  0.793731  0.500218  1
  Zr  Zr84  1  0.095041  0.095836  0.528362  1
  Zr  Zr85  1  0.459575  0.460398  0.500218  1
  Zr  Zr86  1  0.428375  0.762502  0.528362  1
  Zr  Zr87  1  0.490775  0.158294  0.472074  1
  Zr  Zr88  1  0.761708  0.429169  0.528362  1
  Zr  Zr89  1  0.824108  0.824960  0.472074  1
  Zr  Zr90  1  0.157441  0.491627  0.472074  1
  Zr  Zr91  1  0.990775  0.158294  0.472074  1
  Zr  Zr92  1  0.324108  0.824960  0.472074  1
  Zr  Zr93  1  0.292908  0.127065  0.500218  1
  Zr  Zr94  1  0.657441  0.491627  0.472074  1
  Zr  Zr95  1  0.626241  0.793731  0.500218  1
  Zr  Zr96  1  0.595041  0.095836  0.528362  1
  Zr  Zr97  1  0.959575  0.460398  0.500218  1
  Zr  Zr98  1  0.928375  0.762502  0.528362  1
  Zr  Zr99  1  0.261708  0.429169  0.528362  1
  Zr  Zr100  1  0.824108  0.324960  0.472074  1
  Zr  Zr101  1  0.157441  0.991627  0.472074  1
  Zr  Zr102  1  0.126241  0.293731  0.500218  1
  Zr  Zr103  1  0.490775  0.658294  0.472074  1
  Zr  Zr104  1  0.459575  0.960398  0.500218  1
  Zr  Zr105  1  0.428375  0.262502  0.528362  1
  Zr  Zr106  1  0.792908  0.627065  0.500218  1
  Zr  Zr107  1  0.761708  0.929169  0.528362  1
  Zr  Zr108  1  0.095041  0.595836  0.528362  1
  Zr  Zr109  1  0.835095  0.169152  0.613343  1
  Zr  Zr110  1  0.168428  0.835819  0.613343  1
  Zr  Zr111  1  0.230583  0.231353  0.556731  1
  Zr  Zr112  1  0.501761  0.502485  0.613343  1
  Zr  Zr113  1  0.563916  0.898020  0.556731  1
  Zr  Zr114  1  0.532641  0.200040  0.584588  1
  Zr  Zr115  1  0.897249  0.564687  0.556731  1
  Zr  Zr116  1  0.865974  0.866706  0.584588  1
  Zr  Zr117  1  0.199307  0.533373  0.584588  1
  Zr  Zr118  1  0.699307  0.033373  0.584588  1
  Zr  Zr119  1  0.032641  0.700040  0.584588  1
  Zr  Zr120  1  1.001761  1.002485  0.613343  1
  Zr  Zr121  1  0.365974  0.366706  0.584588  1
  Zr  Zr122  1  0.335095  0.669152  0.613343  1
  Zr  Zr123  1  0.397249  0.064687  0.556731  1
  Zr  Zr124  1  0.668428  0.335819  0.613343  1
  Zr  Zr125  1  0.730583  0.731353  0.556731  1
  Zr  Zr126  1  0.063916  0.398020  0.556731  1
  Zr  Zr127  1  0.897249  0.064687  0.556731  1
  Zr  Zr128  1  0.230583  0.731353  0.556731  1
  Zr  Zr129  1  0.199307  0.033373  0.584588  1
  Zr  Zr130  1  0.563916  0.398020  0.556731  1
  Zr  Zr131  1  0.532641  0.700040  0.584588  1
  Zr  Zr132  1  0.501761  1.002485  0.613343  1
  Zr  Zr133  1  0.865974  0.366706  0.584588  1
  Zr  Zr134  1  0.835095  0.669152  0.613343  1
  Zr  Zr135  1  0.168428  0.335819  0.613343  1
  Zr  Zr136  1  0.730583  0.231353  0.556731  1
  Zr  Zr137  1  0.063916  0.898020  0.556731  1
  Zr  Zr138  1  0.032641  0.200040  0.584588  1
  Zr  Zr139  1  0.397249  0.564687  0.556731  1
  Zr  Zr140  1  0.365974  0.866706  0.584588  1
  Zr  Zr141  1  0.335095  0.169152  0.613343  1
  Zr  Zr142  1  0.699307  0.533373  0.584588  1
  Zr  Zr143  1  0.668428  0.835819  0.613343  1
  Zr  Zr144  1  1.001761  0.502485  0.613343  1
  Zr  Zr145  1  0.741674  0.075611  0.694266  1
  Zr  Zr146  1  0.075007  0.742278  0.694266  1
  Zr  Zr147  1  0.137290  0.137959  0.640290  1
  Zr  Zr148  1  0.408341  0.408945  0.694266  1
  Zr  Zr149  1  0.470623  0.804625  0.640290  1
  Zr  Zr150  1  0.440258  0.107620  0.669721  1
  Zr  Zr151  1  0.803956  0.471292  0.640290  1
  Zr  Zr152  1  0.773592  0.774287  0.669721  1
  Zr  Zr153  1  0.106925  0.440954  0.669721  1
  Zr  Zr154  1  0.606925  0.940954  0.669721  1
  Zr  Zr155  1  0.940258  0.607620  0.669721  1
  Zr  Zr156  1  0.908341  0.908945  0.694266  1
  Zr  Zr157  1  0.273592  0.274287  0.669721  1
  Zr  Zr158  1  0.241674  0.575611  0.694266  1
  Zr  Zr159  1  0.303956  0.971292  0.640290  1
  Zr  Zr160  1  0.575007  0.242278  0.694266  1
  Zr  Zr161  1  0.637290  0.637959  0.640290  1
  Zr  Zr162  1  0.970623  0.304625  0.640290  1
  Zr  Zr163  1  0.803956  0.971292  0.640290  1
  Zr  Zr164  1  0.137290  0.637959  0.640290  1
  Zr  Zr165  1  0.106925  0.940954  0.669721  1
  Zr  Zr166  1  0.470623  0.304625  0.640290  1
  Zr  Zr167  1  0.440258  0.607620  0.669721  1
  Zr  Zr168  1  0.408341  0.908945  0.694266  1
  Zr  Zr169  1  0.773592  0.274287  0.669721  1
  Zr  Zr170  1  0.741674  0.575611  0.694266  1
  Zr  Zr171  1  0.075007  0.242278  0.694266  1
  Zr  Zr172  1  0.637290  0.137959  0.640290  1
  Zr  Zr173  1  0.970623  0.804625  0.640290  1
  Zr  Zr174  1  0.940258  0.107620  0.669721  1
  Zr  Zr175  1  0.303956  0.471292  0.640290  1
  Zr  Zr176  1  0.273592  0.774287  0.669721  1
  Zr  Zr177  1  0.241674  0.075611  0.694266  1
  Zr  Zr178  1  0.606925  0.440954  0.669721  1
  Zr  Zr179  1  0.575007  0.742278  0.694266  1
  Zr  Zr180  1  0.908341  0.408945  0.694266  1
