# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.74389121
_cell_length_b   17.17775346
_cell_length_c   19.24896322
_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   Zr199
_cell_volume   4544.4718431
_cell_formula_units_Z   199
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  0.124191  0.099252  0.205811  1
  Zr  Zr2  1  0.124191  0.099252  0.402478  1
  Zr  Zr3  1  0.124191  0.099252  0.602746  1
  Zr  Zr4  1  0.124191  0.099252  0.799413  1
  Zr  Zr5  1  0.124191  0.308806  0.002612  1
  Zr  Zr6  1  0.124191  0.295364  0.199892  1
  Zr  Zr7  1  0.124191  0.299744  0.403574  1
  Zr  Zr8  1  0.124191  0.299744  0.601650  1
  Zr  Zr9  1  0.124191  0.295364  0.805332  1
  Zr  Zr10  1  0.124191  0.501498  0.002612  1
  Zr  Zr11  1  0.124191  0.497914  0.201788  1
  Zr  Zr12  1  0.124191  0.499355  0.403061  1
  Zr  Zr13  1  0.124191  0.499355  0.602163  1
  Zr  Zr14  1  0.124191  0.497914  0.803436  1
  Zr  Zr15  1  0.124191  0.697007  0.002612  1
  Zr  Zr16  1  0.124191  0.700591  0.201788  1
  Zr  Zr17  1  0.124191  0.699149  0.403061  1
  Zr  Zr18  1  0.124191  0.699149  0.602163  1
  Zr  Zr19  1  0.124191  0.700591  0.803436  1
  Zr  Zr20  1  0.124191  0.889698  0.002612  1
  Zr  Zr21  1  0.124191  0.903140  0.199892  1
  Zr  Zr22  1  0.124191  0.898760  0.403574  1
  Zr  Zr23  1  0.124191  0.898760  0.601650  1
  Zr  Zr24  1  0.124191  0.903140  0.805332  1
  Zr  Zr25  1  0.386332  0.099252  0.002612  1
  Zr  Zr26  1  0.368987  0.099252  0.199757  1
  Zr  Zr27  1  0.375265  0.099252  0.403246  1
  Zr  Zr28  1  0.375265  0.099252  0.601978  1
  Zr  Zr29  1  0.368987  0.099252  0.805467  1
  Zr  Zr30  1  0.376386  0.300606  0.002612  1
  Zr  Zr31  1  0.370935  0.297256  0.200424  1
  Zr  Zr32  1  0.375040  0.299446  0.403367  1
  Zr  Zr33  1  0.375040  0.299446  0.601857  1
  Zr  Zr34  1  0.370935  0.297256  0.804800  1
  Zr  Zr35  1  0.373446  0.499435  0.002612  1
  Zr  Zr36  1  0.374504  0.498981  0.203186  1
  Zr  Zr37  1  0.374029  0.499074  0.402078  1
  Zr  Zr38  1  0.374029  0.499074  0.603146  1
  Zr  Zr39  1  0.374504  0.498981  0.802038  1
  Zr  Zr40  1  0.373446  0.699069  0.002612  1
  Zr  Zr41  1  0.374504  0.699523  0.203186  1
  Zr  Zr42  1  0.374029  0.699430  0.402078  1
  Zr  Zr43  1  0.374029  0.699430  0.603146  1
  Zr  Zr44  1  0.374504  0.699523  0.802038  1
  Zr  Zr45  1  0.376386  0.897898  0.002612  1
  Zr  Zr46  1  0.370935  0.901248  0.200424  1
  Zr  Zr47  1  0.375040  0.899058  0.403367  1
  Zr  Zr48  1  0.375040  0.899058  0.601857  1
  Zr  Zr49  1  0.370935  0.901248  0.804800  1
  Zr  Zr50  1  0.624191  0.099252  0.002612  1
  Zr  Zr51  1  0.624191  0.099252  0.200928  1
  Zr  Zr52  1  0.624191  0.099252  0.401993  1
  Zr  Zr53  1  0.624191  0.099252  0.603231  1
  Zr  Zr54  1  0.624191  0.099252  0.804295  1
  Zr  Zr55  1  0.624191  0.298250  0.002612  1
  Zr  Zr56  1  0.624191  0.299832  0.202895  1
  Zr  Zr57  1  0.624191  0.298769  0.401388  1
  Zr  Zr58  1  0.624191  0.298769  0.603836  1
  Zr  Zr59  1  0.624191  0.299832  0.802329  1
  Zr  Zr60  1  0.624191  0.498806  0.002612  1
  Zr  Zr61  1  0.624191  0.499990  0.204594  1
  Zr  Zr62  1  0.624191  0.498598  0.400046  1
  Zr  Zr63  1  0.624191  0.498598  0.605178  1
  Zr  Zr64  1  0.624191  0.499990  0.800630  1
  Zr  Zr65  1  0.624191  0.699698  0.002612  1
  Zr  Zr66  1  0.624191  0.698514  0.204594  1
  Zr  Zr67  1  0.624191  0.699906  0.400046  1
  Zr  Zr68  1  0.624191  0.699906  0.605178  1
  Zr  Zr69  1  0.624191  0.698514  0.800630  1
  Zr  Zr70  1  0.624191  0.900254  0.002612  1
  Zr  Zr71  1  0.624191  0.898672  0.202895  1
  Zr  Zr72  1  0.624191  0.899735  0.401388  1
  Zr  Zr73  1  0.624191  0.899735  0.603836  1
  Zr  Zr74  1  0.624191  0.898672  0.802329  1
  Zr  Zr75  1  0.862050  0.099252  0.002612  1
  Zr  Zr76  1  0.879394  0.099252  0.199757  1
  Zr  Zr77  1  0.873116  0.099252  0.403246  1
  Zr  Zr78  1  0.873116  0.099252  0.601978  1
  Zr  Zr79  1  0.879394  0.099252  0.805467  1
  Zr  Zr80  1  0.871995  0.300606  0.002612  1
  Zr  Zr81  1  0.877446  0.297256  0.200424  1
  Zr  Zr82  1  0.873341  0.299446  0.403367  1
  Zr  Zr83  1  0.873341  0.299446  0.601857  1
  Zr  Zr84  1  0.877446  0.297256  0.804800  1
  Zr  Zr85  1  0.874936  0.499435  0.002612  1
  Zr  Zr86  1  0.873878  0.498981  0.203186  1
  Zr  Zr87  1  0.874352  0.499074  0.402078  1
  Zr  Zr88  1  0.874352  0.499074  0.603146  1
  Zr  Zr89  1  0.873878  0.498981  0.802038  1
  Zr  Zr90  1  0.874936  0.699069  0.002612  1
  Zr  Zr91  1  0.873878  0.699523  0.203186  1
  Zr  Zr92  1  0.874352  0.699430  0.402078  1
  Zr  Zr93  1  0.874352  0.699430  0.603146  1
  Zr  Zr94  1  0.873878  0.699523  0.802038  1
  Zr  Zr95  1  0.871995  0.897898  0.002612  1
  Zr  Zr96  1  0.877446  0.901248  0.200424  1
  Zr  Zr97  1  0.873341  0.899058  0.403367  1
  Zr  Zr98  1  0.873341  0.899058  0.601857  1
  Zr  Zr99  1  0.877446  0.901248  0.804800  1
  Zr  Zr100  1  0.004935  0.003754  0.092023  1
  Zr  Zr101  1  0.998636  0.998851  0.304684  1
  Zr  Zr102  1  0.999060  -0.000569  0.502612  1
  Zr  Zr103  1  0.998636  0.998851  0.700540  1
  Zr  Zr104  1  0.004935  0.003754  0.913201  1
  Zr  Zr105  1  0.004935  0.194751  0.092023  1
  Zr  Zr106  1  0.998636  0.199654  0.304684  1
  Zr  Zr107  1  0.999060  0.199073  0.502612  1
  Zr  Zr108  1  0.998636  0.199654  0.700540  1
  Zr  Zr109  1  0.004935  0.194751  0.913201  1
  Zr  Zr110  1  0.998260  0.398925  0.103346  1
  Zr  Zr111  1  0.000078  0.398509  0.301895  1
  Zr  Zr112  1  0.998547  0.399400  0.502612  1
  Zr  Zr113  1  0.000078  0.398509  0.703329  1
  Zr  Zr114  1  0.998260  0.398925  0.901878  1
  Zr  Zr115  1  0.998522  0.599252  0.104200  1
  Zr  Zr116  1  0.000223  0.599252  0.301853  1
  Zr  Zr117  1  0.998280  0.599252  0.502612  1
  Zr  Zr118  1  0.000223  0.599252  0.703371  1
  Zr  Zr119  1  0.998522  0.599252  0.901024  1
  Zr  Zr120  1  0.998260  0.799580  0.103346  1
  Zr  Zr121  1  0.000078  0.799996  0.301895  1
  Zr  Zr122  1  0.998547  0.799104  0.502612  1
  Zr  Zr123  1  0.000078  0.799996  0.703329  1
  Zr  Zr124  1  0.998260  0.799580  0.901878  1
  Zr  Zr125  1  0.243446  0.003754  0.092023  1
  Zr  Zr126  1  0.249745  0.998851  0.304684  1
  Zr  Zr127  1  0.249321  -0.000569  0.502612  1
  Zr  Zr128  1  0.249745  0.998851  0.700540  1
  Zr  Zr129  1  0.243446  0.003754  0.913201  1
  Zr  Zr130  1  0.243446  0.194751  0.092023  1
  Zr  Zr131  1  0.249745  0.199654  0.304684  1
  Zr  Zr132  1  0.249321  0.199073  0.502612  1
  Zr  Zr133  1  0.249745  0.199654  0.700540  1
  Zr  Zr134  1  0.243446  0.194751  0.913201  1
  Zr  Zr135  1  0.250121  0.398925  0.103346  1
  Zr  Zr136  1  0.248304  0.398509  0.301895  1
  Zr  Zr137  1  0.249834  0.399400  0.502612  1
  Zr  Zr138  1  0.248304  0.398509  0.703329  1
  Zr  Zr139  1  0.250121  0.398925  0.901878  1
  Zr  Zr140  1  0.249860  0.599252  0.104200  1
  Zr  Zr141  1  0.248159  0.599252  0.301853  1
  Zr  Zr142  1  0.250101  0.599252  0.502612  1
  Zr  Zr143  1  0.248159  0.599252  0.703371  1
  Zr  Zr144  1  0.249860  0.599252  0.901024  1
  Zr  Zr145  1  0.250121  0.799580  0.103346  1
  Zr  Zr146  1  0.248304  0.799996  0.301895  1
  Zr  Zr147  1  0.249834  0.799104  0.502612  1
  Zr  Zr148  1  0.248304  0.799996  0.703329  1
  Zr  Zr149  1  0.250121  0.799580  0.901878  1
  Zr  Zr150  1  0.498429  0.998312  0.104331  1
  Zr  Zr151  1  0.498501  0.000114  0.300677  1
  Zr  Zr152  1  0.499917  0.998962  0.502612  1
  Zr  Zr153  1  0.498501  0.000114  0.704547  1
  Zr  Zr154  1  0.498429  0.998312  0.900893  1
  Zr  Zr155  1  0.498429  0.200192  0.104331  1
  Zr  Zr156  1  0.498501  0.198390  0.300677  1
  Zr  Zr157  1  0.499917  0.199542  0.502612  1
  Zr  Zr158  1  0.498501  0.198390  0.704547  1
  Zr  Zr159  1  0.498429  0.200192  0.900893  1
  Zr  Zr160  1  0.499981  0.400156  0.103717  1
  Zr  Zr161  1  0.497670  0.397657  0.301279  1
  Zr  Zr162  1  0.500382  0.400072  0.502612  1
  Zr  Zr163  1  0.497670  0.397657  0.703945  1
  Zr  Zr164  1  0.499981  0.400156  0.901507  1
  Zr  Zr165  1  0.499602  0.599252  0.102704  1
  Zr  Zr166  1  0.497925  0.599252  0.302986  1
  Zr  Zr167  1  0.500549  0.599252  0.502612  1
  Zr  Zr168  1  0.497925  0.599252  0.702238  1
  Zr  Zr169  1  0.499602  0.599252  0.902520  1
  Zr  Zr170  1  0.499981  0.798349  0.103717  1
  Zr  Zr171  1  0.497670  0.800848  0.301279  1
  Zr  Zr172  1  0.500382  0.798432  0.502612  1
  Zr  Zr173  1  0.497670  0.800848  0.703945  1
  Zr  Zr174  1  0.499981  0.798349  0.901507  1
  Zr  Zr175  1  0.749953  0.998312  0.104331  1
  Zr  Zr176  1  0.749880  0.000114  0.300677  1
  Zr  Zr177  1  0.748465  0.998962  0.502612  1
  Zr  Zr178  1  0.749880  0.000114  0.704547  1
  Zr  Zr179  1  0.749953  0.998312  0.900893  1
  Zr  Zr180  1  0.749953  0.200192  0.104331  1
  Zr  Zr181  1  0.749880  0.198390  0.300677  1
  Zr  Zr182  1  0.748465  0.199542  0.502612  1
  Zr  Zr183  1  0.749880  0.198390  0.704547  1
  Zr  Zr184  1  0.749953  0.200192  0.900893  1
  Zr  Zr185  1  0.748401  0.400156  0.103717  1
  Zr  Zr186  1  0.750712  0.397657  0.301279  1
  Zr  Zr187  1  0.748000  0.400072  0.502612  1
  Zr  Zr188  1  0.750712  0.397657  0.703945  1
  Zr  Zr189  1  0.748401  0.400156  0.901507  1
  Zr  Zr190  1  0.748780  0.599252  0.102704  1
  Zr  Zr191  1  0.750456  0.599252  0.302986  1
  Zr  Zr192  1  0.747833  0.599252  0.502612  1
  Zr  Zr193  1  0.750456  0.599252  0.702238  1
  Zr  Zr194  1  0.748780  0.599252  0.902520  1
  Zr  Zr195  1  0.748401  0.798349  0.103717  1
  Zr  Zr196  1  0.750712  0.800848  0.301279  1
  Zr  Zr197  1  0.748000  0.798432  0.502612  1
  Zr  Zr198  1  0.750712  0.800848  0.703945  1
  Zr  Zr199  1  0.748401  0.798349  0.901507  1
