# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.32817234
_cell_length_b   14.30039862
_cell_length_c   49.43785018
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr180
_cell_volume   10078.9691149
_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  0.173861  0.342547  0.305323  1
  Zr  Zr2  1  0.507194  0.009214  0.305323  1
  Zr  Zr3  1  0.473487  0.308557  0.330958  1
  Zr  Zr4  1  0.840528  0.675881  0.305323  1
  Zr  Zr5  1  0.806820  0.975223  0.330958  1
  Zr  Zr6  1  0.775171  0.276901  0.359993  1
  Zr  Zr7  1  0.140153  0.641890  0.330958  1
  Zr  Zr8  1  0.108505  0.943568  0.359993  1
  Zr  Zr9  1  0.441838  0.610235  0.359993  1
  Zr  Zr10  1  0.007194  0.509214  0.305323  1
  Zr  Zr11  1  0.340528  0.175881  0.305323  1
  Zr  Zr12  1  0.306820  0.475223  0.330958  1
  Zr  Zr13  1  0.673861  0.842547  0.305323  1
  Zr  Zr14  1  0.640153  0.141890  0.330958  1
  Zr  Zr15  1  0.608505  0.443568  0.359993  1
  Zr  Zr16  1  0.973487  0.808557  0.330958  1
  Zr  Zr17  1  0.941838  0.110235  0.359993  1
  Zr  Zr18  1  0.275171  0.776901  0.359993  1
  Zr  Zr19  1  0.108505  0.443568  0.359993  1
  Zr  Zr20  1  0.441838  0.110235  0.359993  1
  Zr  Zr21  1  0.507194  0.509214  0.305323  1
  Zr  Zr22  1  0.775171  0.776901  0.359993  1
  Zr  Zr23  1  0.840528  0.175881  0.305323  1
  Zr  Zr24  1  0.806820  0.475223  0.330958  1
  Zr  Zr25  1  0.173861  0.842547  0.305323  1
  Zr  Zr26  1  0.140153  0.141890  0.330958  1
  Zr  Zr27  1  0.473487  0.808557  0.330958  1
  Zr  Zr28  1  0.973487  0.308557  0.330958  1
  Zr  Zr29  1  0.306820  0.975223  0.330958  1
  Zr  Zr30  1  0.275171  0.276901  0.359993  1
  Zr  Zr31  1  0.640153  0.641890  0.330958  1
  Zr  Zr32  1  0.608505  0.943568  0.359993  1
  Zr  Zr33  1  0.673861  0.342547  0.305323  1
  Zr  Zr34  1  0.941838  0.610235  0.359993  1
  Zr  Zr35  1  0.007194  0.009214  0.305323  1
  Zr  Zr36  1  0.340528  0.675881  0.305323  1
  Zr  Zr37  1  0.078118  0.246374  0.387352  1
  Zr  Zr38  1  0.411451  0.913041  0.387352  1
  Zr  Zr39  1  0.380930  0.215779  0.415475  1
  Zr  Zr40  1  0.744784  0.579708  0.387352  1
  Zr  Zr41  1  0.714264  0.882446  0.415475  1
  Zr  Zr42  1  0.683620  0.185030  0.443148  1
  Zr  Zr43  1  0.047597  0.549113  0.415475  1
  Zr  Zr44  1  0.016953  0.851696  0.443148  1
  Zr  Zr45  1  0.350287  0.518363  0.443148  1
  Zr  Zr46  1  0.911451  0.413041  0.387352  1
  Zr  Zr47  1  0.244784  0.079708  0.387352  1
  Zr  Zr48  1  0.214264  0.382446  0.415475  1
  Zr  Zr49  1  0.578118  0.746374  0.387352  1
  Zr  Zr50  1  0.547597  0.049113  0.415475  1
  Zr  Zr51  1  0.516953  0.351696  0.443148  1
  Zr  Zr52  1  0.880930  0.715779  0.415475  1
  Zr  Zr53  1  0.850287  0.018363  0.443148  1
  Zr  Zr54  1  0.183620  0.685030  0.443148  1
  Zr  Zr55  1  0.016953  0.351696  0.443148  1
  Zr  Zr56  1  0.350287  0.018363  0.443148  1
  Zr  Zr57  1  0.411451  0.413041  0.387352  1
  Zr  Zr58  1  0.683620  0.685030  0.443148  1
  Zr  Zr59  1  0.744784  0.079708  0.387352  1
  Zr  Zr60  1  0.714264  0.382446  0.415475  1
  Zr  Zr61  1  0.078118  0.746374  0.387352  1
  Zr  Zr62  1  0.047597  0.049113  0.415475  1
  Zr  Zr63  1  0.380930  0.715779  0.415475  1
  Zr  Zr64  1  0.880930  0.215779  0.415475  1
  Zr  Zr65  1  0.214264  0.882446  0.415475  1
  Zr  Zr66  1  0.183620  0.185030  0.443148  1
  Zr  Zr67  1  0.547597  0.549113  0.415475  1
  Zr  Zr68  1  0.516953  0.851696  0.443148  1
  Zr  Zr69  1  0.578118  0.246374  0.387352  1
  Zr  Zr70  1  0.850287  0.518363  0.443148  1
  Zr  Zr71  1  0.911451  0.913041  0.387352  1
  Zr  Zr72  1  0.244784  0.579708  0.387352  1
  Zr  Zr73  1  0.986391  0.154375  0.471074  1
  Zr  Zr74  1  0.319724  0.821042  0.471074  1
  Zr  Zr75  1  0.289128  0.123682  0.498890  1
  Zr  Zr76  1  0.653057  0.487708  0.471074  1
  Zr  Zr77  1  0.622462  0.790349  0.498890  1
  Zr  Zr78  1  0.591866  0.092989  0.526707  1
  Zr  Zr79  1  0.955795  0.457016  0.498890  1
  Zr  Zr80  1  0.925200  0.759656  0.526707  1
  Zr  Zr81  1  0.258533  0.426323  0.526707  1
  Zr  Zr82  1  0.819724  0.321042  0.471074  1
  Zr  Zr83  1  0.153057  0.987708  0.471074  1
  Zr  Zr84  1  0.122462  0.290349  0.498890  1
  Zr  Zr85  1  0.486391  0.654375  0.471074  1
  Zr  Zr86  1  0.455795  0.957016  0.498890  1
  Zr  Zr87  1  0.425200  0.259656  0.526707  1
  Zr  Zr88  1  0.789128  0.623682  0.498890  1
  Zr  Zr89  1  0.758533  0.926323  0.526707  1
  Zr  Zr90  1  0.091866  0.592989  0.526707  1
  Zr  Zr91  1  0.925200  0.259656  0.526707  1
  Zr  Zr92  1  0.258533  0.926323  0.526707  1
  Zr  Zr93  1  0.319724  0.321042  0.471074  1
  Zr  Zr94  1  0.591866  0.592989  0.526707  1
  Zr  Zr95  1  0.653057  0.987708  0.471074  1
  Zr  Zr96  1  0.622462  0.290349  0.498890  1
  Zr  Zr97  1  0.986391  0.654375  0.471074  1
  Zr  Zr98  1  0.955795  0.957016  0.498890  1
  Zr  Zr99  1  0.289128  0.623682  0.498890  1
  Zr  Zr100  1  0.789128  0.123682  0.498890  1
  Zr  Zr101  1  0.122462  0.790349  0.498890  1
  Zr  Zr102  1  0.091866  0.092989  0.526707  1
  Zr  Zr103  1  0.455795  0.457016  0.498890  1
  Zr  Zr104  1  0.425200  0.759656  0.526707  1
  Zr  Zr105  1  0.486391  0.154375  0.471074  1
  Zr  Zr106  1  0.758533  0.426323  0.526707  1
  Zr  Zr107  1  0.819724  0.821042  0.471074  1
  Zr  Zr108  1  0.153057  0.487708  0.471074  1
  Zr  Zr109  1  0.894637  0.062335  0.554632  1
  Zr  Zr110  1  0.227970  0.729001  0.554632  1
  Zr  Zr111  1  0.197327  0.031585  0.582305  1
  Zr  Zr112  1  0.561304  0.395668  0.554632  1
  Zr  Zr113  1  0.530660  0.698252  0.582305  1
  Zr  Zr114  1  0.500139  1.000990  0.610428  1
  Zr  Zr115  1  0.863993  0.364919  0.582305  1
  Zr  Zr116  1  0.833473  0.667657  0.610428  1
  Zr  Zr117  1  0.166806  0.334324  0.610428  1
  Zr  Zr118  1  0.727970  0.229001  0.554632  1
  Zr  Zr119  1  0.061304  0.895668  0.554632  1
  Zr  Zr120  1  0.030660  0.198252  0.582305  1
  Zr  Zr121  1  0.394637  0.562335  0.554632  1
  Zr  Zr122  1  0.363993  0.864919  0.582305  1
  Zr  Zr123  1  0.333473  0.167657  0.610428  1
  Zr  Zr124  1  0.697327  0.531585  0.582305  1
  Zr  Zr125  1  0.666806  0.834324  0.610428  1
  Zr  Zr126  1  1.000139  0.500990  0.610428  1
  Zr  Zr127  1  0.833473  0.167657  0.610428  1
  Zr  Zr128  1  0.166806  0.834324  0.610428  1
  Zr  Zr129  1  0.227970  0.229001  0.554632  1
  Zr  Zr130  1  0.500139  0.500990  0.610428  1
  Zr  Zr131  1  0.561304  0.895668  0.554632  1
  Zr  Zr132  1  0.530660  0.198252  0.582305  1
  Zr  Zr133  1  0.894637  0.562335  0.554632  1
  Zr  Zr134  1  0.863993  0.864919  0.582305  1
  Zr  Zr135  1  0.197327  0.531585  0.582305  1
  Zr  Zr136  1  0.697327  0.031585  0.582305  1
  Zr  Zr137  1  0.030660  0.698252  0.582305  1
  Zr  Zr138  1  1.000139  1.000990  0.610428  1
  Zr  Zr139  1  0.363993  0.364919  0.582305  1
  Zr  Zr140  1  0.333473  0.667657  0.610428  1
  Zr  Zr141  1  0.394637  0.062335  0.554632  1
  Zr  Zr142  1  0.666806  0.334324  0.610428  1
  Zr  Zr143  1  0.727970  0.729001  0.554632  1
  Zr  Zr144  1  0.061304  0.395668  0.554632  1
  Zr  Zr145  1  0.803086  0.970463  0.637787  1
  Zr  Zr146  1  0.136419  0.637130  0.637787  1
  Zr  Zr147  1  0.104770  0.938808  0.666822  1
  Zr  Zr148  1  0.469752  0.303796  0.637787  1
  Zr  Zr149  1  0.438104  0.605475  0.666822  1
  Zr  Zr150  1  0.404396  0.904817  0.692457  1
  Zr  Zr151  1  0.771437  0.272141  0.666822  1
  Zr  Zr152  1  0.737729  0.571484  0.692457  1
  Zr  Zr153  1  0.071063  0.238150  0.692457  1
  Zr  Zr154  1  0.636419  0.137130  0.637787  1
  Zr  Zr155  1  0.969752  0.803796  0.637787  1
  Zr  Zr156  1  0.938104  0.105475  0.666822  1
  Zr  Zr157  1  0.303086  0.470463  0.637787  1
  Zr  Zr158  1  0.271437  0.772141  0.666822  1
  Zr  Zr159  1  0.237729  0.071484  0.692457  1
  Zr  Zr160  1  0.604770  0.438808  0.666822  1
  Zr  Zr161  1  0.571063  0.738150  0.692457  1
  Zr  Zr162  1  0.904396  0.404817  0.692457  1
  Zr  Zr163  1  0.737729  0.071484  0.692457  1
  Zr  Zr164  1  0.071063  0.738150  0.692457  1
  Zr  Zr165  1  0.136419  0.137130  0.637787  1
  Zr  Zr166  1  0.404396  0.404817  0.692457  1
  Zr  Zr167  1  0.469752  0.803796  0.637787  1
  Zr  Zr168  1  0.438104  0.105475  0.666822  1
  Zr  Zr169  1  0.803086  0.470463  0.637787  1
  Zr  Zr170  1  0.771437  0.772141  0.666822  1
  Zr  Zr171  1  0.104770  0.438808  0.666822  1
  Zr  Zr172  1  0.604770  0.938808  0.666822  1
  Zr  Zr173  1  0.938104  0.605475  0.666822  1
  Zr  Zr174  1  0.904396  0.904817  0.692457  1
  Zr  Zr175  1  0.271437  0.272141  0.666822  1
  Zr  Zr176  1  0.237729  0.571484  0.692457  1
  Zr  Zr177  1  0.303086  0.970463  0.637787  1
  Zr  Zr178  1  0.571063  0.238150  0.692457  1
  Zr  Zr179  1  0.636419  0.637130  0.637787  1
  Zr  Zr180  1  0.969752  0.303796  0.637787  1
