# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.48126225
_cell_length_b   14.03376203
_cell_length_c   46.54335066
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   126.02143107
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr168
_cell_volume   8706.86474254
_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  0.886749  0.315062  0.301394  1
  Zr  Zr2  1  0.553416  0.315062  0.301394  1
  Zr  Zr3  1  0.481300  0.841954  0.288189  1
  Zr  Zr4  1  0.220082  0.315062  0.301394  1
  Zr  Zr5  1  0.147967  0.841954  0.288189  1
  Zr  Zr6  1  0.814634  0.841954  0.288189  1
  Zr  Zr7  1  0.471105  0.049104  0.307226  1
  Zr  Zr8  1  0.137772  0.049104  0.307226  1
  Zr  Zr9  1  0.070850  0.579584  0.293976  1
  Zr  Zr10  1  0.804439  0.049104  0.307226  1
  Zr  Zr11  1  0.737517  0.579584  0.293976  1
  Zr  Zr12  1  0.404183  0.579584  0.293976  1
  Zr  Zr13  1  0.690129  0.254488  0.329217  1
  Zr  Zr14  1  0.356796  0.254488  0.329217  1
  Zr  Zr15  1  0.286746  0.783334  0.314849  1
  Zr  Zr16  1  0.023462  0.254488  0.329217  1
  Zr  Zr17  1  0.953412  0.783334  0.314849  1
  Zr  Zr18  1  0.620079  0.783334  0.314849  1
  Zr  Zr19  1  0.278746  0.993275  0.338519  1
  Zr  Zr20  1  0.945413  0.993275  0.338519  1
  Zr  Zr21  1  0.874556  0.519926  0.321829  1
  Zr  Zr22  1  0.612080  0.993275  0.338519  1
  Zr  Zr23  1  0.541222  0.519926  0.321829  1
  Zr  Zr24  1  0.207889  0.519926  0.321829  1
  Zr  Zr25  1  0.494937  0.196785  0.362289  1
  Zr  Zr26  1  0.161604  0.196785  0.362289  1
  Zr  Zr27  1  0.090989  0.725291  0.347666  1
  Zr  Zr28  1  0.828270  0.196785  0.362289  1
  Zr  Zr29  1  0.757656  0.725291  0.347666  1
  Zr  Zr30  1  0.424322  0.725291  0.347666  1
  Zr  Zr31  1  0.081769  0.932136  0.369551  1
  Zr  Zr32  1  0.748436  0.932136  0.369551  1
  Zr  Zr33  1  0.679851  0.461154  0.354763  1
  Zr  Zr34  1  0.415102  0.932136  0.369551  1
  Zr  Zr35  1  0.346518  0.461154  0.354763  1
  Zr  Zr36  1  0.013184  0.461154  0.354763  1
  Zr  Zr37  1  0.298569  0.138843  0.393394  1
  Zr  Zr38  1  0.965236  0.138843  0.393394  1
  Zr  Zr39  1  0.895465  0.666865  0.377779  1
  Zr  Zr40  1  0.631903  0.138843  0.393394  1
  Zr  Zr41  1  0.562132  0.666865  0.377779  1
  Zr  Zr42  1  0.228799  0.666865  0.377779  1
  Zr  Zr43  1  0.886489  0.874219  0.401581  1
  Zr  Zr44  1  0.553156  0.874219  0.401581  1
  Zr  Zr45  1  0.483777  0.402348  0.385118  1
  Zr  Zr46  1  0.219822  0.874219  0.401581  1
  Zr  Zr47  1  0.150443  0.402348  0.385118  1
  Zr  Zr48  1  0.817110  0.402348  0.385118  1
  Zr  Zr49  1  0.102295  0.079412  0.425218  1
  Zr  Zr50  1  0.768962  0.079412  0.425218  1
  Zr  Zr51  1  0.699534  0.608293  0.409857  1
  Zr  Zr52  1  0.435629  0.079412  0.425218  1
  Zr  Zr53  1  0.366201  0.608293  0.409857  1
  Zr  Zr54  1  0.032867  0.608293  0.409857  1
  Zr  Zr55  1  0.690036  0.814894  0.433057  1
  Zr  Zr56  1  0.356703  0.814894  0.433057  1
  Zr  Zr57  1  0.288012  0.344078  0.417479  1
  Zr  Zr58  1  0.023369  0.814894  0.433057  1
  Zr  Zr59  1  0.954679  0.344078  0.417479  1
  Zr  Zr60  1  0.621345  0.344078  0.417479  1
  Zr  Zr61  1  0.906287  0.021046  0.456912  1
  Zr  Zr62  1  0.572954  0.021046  0.456912  1
  Zr  Zr63  1  0.503905  0.549766  0.441075  1
  Zr  Zr64  1  0.239621  0.021046  0.456912  1
  Zr  Zr65  1  0.170571  0.549766  0.441075  1
  Zr  Zr66  1  0.837238  0.549766  0.441075  1
  Zr  Zr67  1  0.494084  0.756294  0.464848  1
  Zr  Zr68  1  0.160750  0.756294  0.464848  1
  Zr  Zr69  1  0.092085  0.285548  0.448909  1
  Zr  Zr70  1  0.827417  0.756294  0.464848  1
  Zr  Zr71  1  0.758751  0.285548  0.448909  1
  Zr  Zr72  1  0.425418  0.285548  0.448909  1
  Zr  Zr73  1  0.710064  0.962050  0.488606  1
  Zr  Zr74  1  0.376731  0.962050  0.488606  1
  Zr  Zr75  1  0.307970  0.491266  0.472909  1
  Zr  Zr76  1  0.043398  0.962050  0.488606  1
  Zr  Zr77  1  0.974637  0.491266  0.472909  1
  Zr  Zr78  1  0.641303  0.491266  0.472909  1
  Zr  Zr79  1  0.297899  0.697487  0.496486  1
  Zr  Zr80  1  0.964565  0.697487  0.496486  1
  Zr  Zr81  1  0.895862  0.226660  0.480718  1
  Zr  Zr82  1  0.631232  0.697487  0.496486  1
  Zr  Zr83  1  0.562529  0.226660  0.480718  1
  Zr  Zr84  1  0.229196  0.226660  0.480718  1
  Zr  Zr85  1  0.514032  0.903489  0.520274  1
  Zr  Zr86  1  0.180699  0.903489  0.520274  1
  Zr  Zr87  1  0.111996  0.432661  0.504506  1
  Zr  Zr88  1  0.847366  0.903489  0.520274  1
  Zr  Zr89  1  0.778663  0.432661  0.504506  1
  Zr  Zr90  1  0.445329  0.432661  0.504506  1
  Zr  Zr91  1  0.101925  0.638883  0.528083  1
  Zr  Zr92  1  0.768591  0.638883  0.528083  1
  Zr  Zr93  1  0.699830  0.168098  0.512386  1
  Zr  Zr94  1  0.435258  0.638883  0.528083  1
  Zr  Zr95  1  0.366497  0.168098  0.512386  1
  Zr  Zr96  1  0.033164  0.168098  0.512386  1
  Zr  Zr97  1  0.317810  0.844601  0.552083  1
  Zr  Zr98  1  0.984477  0.844601  0.552083  1
  Zr  Zr99  1  0.915811  0.373855  0.536144  1
  Zr  Zr100  1  0.651143  0.844601  0.552083  1
  Zr  Zr101  1  0.582478  0.373855  0.536144  1
  Zr  Zr102  1  0.249144  0.373855  0.536144  1
  Zr  Zr103  1  0.905990  0.580382  0.559917  1
  Zr  Zr104  1  0.572657  0.580382  0.559917  1
  Zr  Zr105  1  0.503607  0.109103  0.544079  1
  Zr  Zr106  1  0.239323  0.580382  0.559917  1
  Zr  Zr107  1  0.170274  0.109103  0.544079  1
  Zr  Zr108  1  0.836941  0.109103  0.544079  1
  Zr  Zr109  1  0.121883  0.786070  0.583513  1
  Zr  Zr110  1  0.788549  0.786070  0.583513  1
  Zr  Zr111  1  0.719859  0.315255  0.567935  1
  Zr  Zr112  1  0.455216  0.786070  0.583513  1
  Zr  Zr113  1  0.386525  0.315255  0.567935  1
  Zr  Zr114  1  0.053192  0.315255  0.567935  1
  Zr  Zr115  1  0.710361  0.521856  0.591135  1
  Zr  Zr116  1  0.377027  0.521856  0.591135  1
  Zr  Zr117  1  0.307599  0.050737  0.575774  1
  Zr  Zr118  1  0.043694  0.521856  0.591135  1
  Zr  Zr119  1  0.974266  0.050737  0.575774  1
  Zr  Zr120  1  0.640933  0.050737  0.575774  1
  Zr  Zr121  1  0.926118  0.727801  0.615874  1
  Zr  Zr122  1  0.592785  0.727801  0.615874  1
  Zr  Zr123  1  0.523406  0.255930  0.599411  1
  Zr  Zr124  1  0.259451  0.727801  0.615874  1
  Zr  Zr125  1  0.190072  0.255930  0.599411  1
  Zr  Zr126  1  0.856739  0.255930  0.599411  1
  Zr  Zr127  1  0.514429  0.463284  0.623213  1
  Zr  Zr128  1  0.181096  0.463284  0.623213  1
  Zr  Zr129  1  0.111325  0.991306  0.607598  1
  Zr  Zr130  1  0.847763  0.463284  0.623213  1
  Zr  Zr131  1  0.777992  0.991306  0.607598  1
  Zr  Zr132  1  0.444659  0.991306  0.607598  1
  Zr  Zr133  1  0.730044  0.668994  0.646229  1
  Zr  Zr134  1  0.396710  0.668994  0.646229  1
  Zr  Zr135  1  0.328126  0.198012  0.631440  1
  Zr  Zr136  1  0.063377  0.668994  0.646229  1
  Zr  Zr137  1  0.994792  0.198012  0.631440  1
  Zr  Zr138  1  0.661459  0.198012  0.631440  1
  Zr  Zr139  1  0.318906  0.404858  0.653326  1
  Zr  Zr140  1  0.985572  0.404858  0.653326  1
  Zr  Zr141  1  0.914958  0.933364  0.638703  1
  Zr  Zr142  1  0.652239  0.404858  0.653326  1
  Zr  Zr143  1  0.581624  0.933364  0.638703  1
  Zr  Zr144  1  0.248291  0.933364  0.638703  1
  Zr  Zr145  1  0.535339  0.610223  0.679163  1
  Zr  Zr146  1  0.202006  0.610223  0.679163  1
  Zr  Zr147  1  0.131148  0.136874  0.662473  1
  Zr  Zr148  1  0.868672  0.610223  0.679163  1
  Zr  Zr149  1  0.797815  0.136874  0.662473  1
  Zr  Zr150  1  0.464482  0.136874  0.662473  1
  Zr  Zr151  1  0.123149  0.346815  0.686143  1
  Zr  Zr152  1  0.789816  0.346815  0.686143  1
  Zr  Zr153  1  0.719766  0.875661  0.671774  1
  Zr  Zr154  1  0.456482  0.346815  0.686143  1
  Zr  Zr155  1  0.386433  0.875661  0.671774  1
  Zr  Zr156  1  0.053099  0.875661  0.671774  1
  Zr  Zr157  1  0.339045  0.550564  0.707016  1
  Zr  Zr158  1  1.005711  0.550564  0.707016  1
  Zr  Zr159  1  0.938789  0.081044  0.693766  1
  Zr  Zr160  1  0.672378  0.550564  0.707016  1
  Zr  Zr161  1  0.605456  0.081044  0.693766  1
  Zr  Zr162  1  0.272123  0.081044  0.693766  1
  Zr  Zr163  1  0.928594  0.288195  0.712802  1
  Zr  Zr164  1  0.595261  0.288195  0.712802  1
  Zr  Zr165  1  0.523146  0.815087  0.699598  1
  Zr  Zr166  1  0.261928  0.288195  0.712802  1
  Zr  Zr167  1  0.189812  0.815087  0.699598  1
  Zr  Zr168  1  0.856479  0.815087  0.699598  1
