# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.14613813
_cell_length_b   17.97949091
_cell_length_c   15.54910915
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   68.94827557
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr179
_cell_volume   4212.62306576
_cell_formula_units_Z   179
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  0.955691  0.111337  0.582193  1
  Zr  Zr2  1  0.955691  0.111337  0.918308  1
  Zr  Zr3  1  0.790712  0.276088  0.250250  1
  Zr  Zr4  1  0.789328  0.277950  0.583454  1
  Zr  Zr5  1  0.789328  0.277950  0.917047  1
  Zr  Zr6  1  0.622524  0.444510  0.250250  1
  Zr  Zr7  1  0.622533  0.444564  0.583478  1
  Zr  Zr8  1  0.622533  0.444564  0.917023  1
  Zr  Zr9  1  0.455712  0.611361  0.250250  1
  Zr  Zr10  1  0.455701  0.611347  0.583537  1
  Zr  Zr11  1  0.455701  0.611347  0.916964  1
  Zr  Zr12  1  0.288853  0.778171  0.250250  1
  Zr  Zr13  1  0.288912  0.778161  0.583476  1
  Zr  Zr14  1  0.288912  0.778161  0.917025  1
  Zr  Zr15  1  0.120402  0.946393  0.250250  1
  Zr  Zr16  1  0.122338  0.944929  0.583451  1
  Zr  Zr17  1  0.122338  0.944929  0.917050  1
  Zr  Zr18  1  0.153455  0.111503  0.250250  1
  Zr  Zr19  1  0.155599  0.111114  0.583452  1
  Zr  Zr20  1  0.155599  0.111114  0.917049  1
  Zr  Zr21  1  0.988877  0.276072  0.250250  1
  Zr  Zr22  1  0.988773  0.277940  0.583453  1
  Zr  Zr23  1  0.988773  0.277940  0.917048  1
  Zr  Zr24  1  0.822619  0.444038  0.250250  1
  Zr  Zr25  1  0.822366  0.444682  0.583474  1
  Zr  Zr26  1  0.822366  0.444682  0.917026  1
  Zr  Zr27  1  0.655787  0.611251  0.250250  1
  Zr  Zr28  1  0.655706  0.611364  0.583527  1
  Zr  Zr29  1  0.655706  0.611364  0.916974  1
  Zr  Zr30  1  0.488905  0.778145  0.250250  1
  Zr  Zr31  1  0.489017  0.778024  0.583527  1
  Zr  Zr32  1  0.489017  0.778024  0.916974  1
  Zr  Zr33  1  0.321673  0.944992  0.250250  1
  Zr  Zr34  1  0.322350  0.944666  0.583468  1
  Zr  Zr35  1  0.322350  0.944666  0.917033  1
  Zr  Zr36  1  0.355549  0.111309  0.250250  1
  Zr  Zr37  1  0.355609  0.111254  0.583466  1
  Zr  Zr38  1  0.355609  0.111254  0.917035  1
  Zr  Zr39  1  0.188780  0.277770  0.250250  1
  Zr  Zr40  1  0.188860  0.277831  0.583474  1
  Zr  Zr41  1  0.188860  0.277831  0.917027  1
  Zr  Zr42  1  0.022330  0.444507  0.250250  1
  Zr  Zr43  1  0.022268  0.444568  0.583480  1
  Zr  Zr44  1  0.022268  0.444568  0.917021  1
  Zr  Zr45  1  0.855692  0.611250  0.250250  1
  Zr  Zr46  1  0.855675  0.611413  0.583526  1
  Zr  Zr47  1  0.855675  0.611413  0.916975  1
  Zr  Zr48  1  0.689067  0.778140  0.250250  1
  Zr  Zr49  1  0.689018  0.778053  0.583527  1
  Zr  Zr50  1  0.689018  0.778053  0.916974  1
  Zr  Zr51  1  0.522326  0.944764  0.250250  1
  Zr  Zr52  1  0.522363  0.944659  0.583515  1
  Zr  Zr53  1  0.522363  0.944659  0.916986  1
  Zr  Zr54  1  0.555848  0.111323  0.250250  1
  Zr  Zr55  1  0.555828  0.111269  0.583465  1
  Zr  Zr56  1  0.555828  0.111269  0.917035  1
  Zr  Zr57  1  0.389067  0.277881  0.250250  1
  Zr  Zr58  1  0.389059  0.277900  0.583553  1
  Zr  Zr59  1  0.389059  0.277900  0.916948  1
  Zr  Zr60  1  0.222304  0.444573  0.250250  1
  Zr  Zr61  1  0.222313  0.444598  0.583566  1
  Zr  Zr62  1  0.222313  0.444598  0.916934  1
  Zr  Zr63  1  0.055624  0.611437  0.250250  1
  Zr  Zr64  1  0.055634  0.611395  0.583546  1
  Zr  Zr65  1  0.055634  0.611395  0.916955  1
  Zr  Zr66  1  0.889041  0.778176  0.250250  1
  Zr  Zr67  1  0.888990  0.778197  0.583470  1
  Zr  Zr68  1  0.888990  0.778197  0.917031  1
  Zr  Zr69  1  0.722779  0.945013  0.250250  1
  Zr  Zr70  1  0.722356  0.944698  0.583467  1
  Zr  Zr71  1  0.722356  0.944698  0.917034  1
  Zr  Zr72  1  0.757783  0.111527  0.250250  1
  Zr  Zr73  1  0.755950  0.111138  0.583452  1
  Zr  Zr74  1  0.755950  0.111138  0.917049  1
  Zr  Zr75  1  0.589441  0.277789  0.250250  1
  Zr  Zr76  1  0.589313  0.277849  0.583473  1
  Zr  Zr77  1  0.589313  0.277849  0.917028  1
  Zr  Zr78  1  0.422464  0.444571  0.250250  1
  Zr  Zr79  1  0.422436  0.444600  0.583562  1
  Zr  Zr80  1  0.422436  0.444600  0.916939  1
  Zr  Zr81  1  0.255616  0.611428  0.250250  1
  Zr  Zr82  1  0.255638  0.611398  0.583558  1
  Zr  Zr83  1  0.255638  0.611398  0.916943  1
  Zr  Zr84  1  0.088844  0.778402  0.250250  1
  Zr  Zr85  1  0.088900  0.778279  0.583470  1
  Zr  Zr86  1  0.088900  0.778279  0.917031  1
  Zr  Zr87  1  0.922918  0.946411  0.250250  1
  Zr  Zr88  1  0.922157  0.944947  0.583449  1
  Zr  Zr89  1  0.922157  0.944947  0.917052  1
  Zr  Zr90  1  0.076164  0.056571  0.086331  1
  Zr  Zr91  1  0.076164  0.056571  0.414170  1
  Zr  Zr92  1  0.077592  0.055923  0.750250  1
  Zr  Zr93  1  0.911883  0.220846  0.086331  1
  Zr  Zr94  1  0.911883  0.220846  0.414169  1
  Zr  Zr95  1  0.911363  0.222149  0.750250  1
  Zr  Zr96  1  0.744969  0.388556  0.083844  1
  Zr  Zr97  1  0.744969  0.388556  0.416657  1
  Zr  Zr98  1  0.744695  0.388989  0.750250  1
  Zr  Zr99  1  0.578025  0.555662  0.083635  1
  Zr  Zr100  1  0.578025  0.555662  0.416866  1
  Zr  Zr101  1  0.577950  0.555734  0.750250  1
  Zr  Zr102  1  0.411109  0.722585  0.083640  1
  Zr  Zr103  1  0.411109  0.722585  0.416861  1
  Zr  Zr104  1  0.411178  0.722490  0.750250  1
  Zr  Zr105  1  0.244001  0.889539  0.083850  1
  Zr  Zr106  1  0.244001  0.889539  0.416651  1
  Zr  Zr107  1  0.244439  0.889231  0.750250  1
  Zr  Zr108  1  0.277308  0.055937  0.083845  1
  Zr  Zr109  1  0.277308  0.055937  0.416656  1
  Zr  Zr110  1  0.277778  0.055808  0.750250  1
  Zr  Zr111  1  0.110918  0.222186  0.083769  1
  Zr  Zr112  1  0.110918  0.222186  0.416732  1
  Zr  Zr113  1  0.111190  0.222388  0.750250  1
  Zr  Zr114  1  0.944646  0.388536  0.083847  1
  Zr  Zr115  1  0.944646  0.388536  0.416654  1
  Zr  Zr116  1  0.944578  0.388968  0.750250  1
  Zr  Zr117  1  0.778036  0.555515  0.083701  1
  Zr  Zr118  1  0.778036  0.555515  0.416800  1
  Zr  Zr119  1  0.777948  0.555752  0.750250  1
  Zr  Zr120  1  0.611253  0.722500  0.083671  1
  Zr  Zr121  1  0.611253  0.722500  0.416830  1
  Zr  Zr122  1  0.611247  0.722469  0.750250  1
  Zr  Zr123  1  0.444326  0.889317  0.083726  1
  Zr  Zr124  1  0.444326  0.889317  0.416775  1
  Zr  Zr125  1  0.444527  0.889168  0.750250  1
  Zr  Zr126  1  0.477881  0.055875  0.083664  1
  Zr  Zr127  1  0.477881  0.055875  0.416837  1
  Zr  Zr128  1  0.477893  0.055837  0.750250  1
  Zr  Zr129  1  0.311151  0.222426  0.083616  1
  Zr  Zr130  1  0.311151  0.222426  0.416885  1
  Zr  Zr131  1  0.311201  0.222425  0.750250  1
  Zr  Zr132  1  0.144544  0.388973  0.083611  1
  Zr  Zr133  1  0.144544  0.388973  0.416890  1
  Zr  Zr134  1  0.144550  0.389028  0.750250  1
  Zr  Zr135  1  0.977920  0.555618  0.083634  1
  Zr  Zr136  1  0.977920  0.555618  0.416866  1
  Zr  Zr137  1  0.977927  0.555712  0.750250  1
  Zr  Zr138  1  0.811310  0.722515  0.083664  1
  Zr  Zr139  1  0.811310  0.722515  0.416837  1
  Zr  Zr140  1  0.811290  0.722500  0.750250  1
  Zr  Zr141  1  0.644694  0.889309  0.083730  1
  Zr  Zr142  1  0.644694  0.889309  0.416771  1
  Zr  Zr143  1  0.644592  0.889181  0.750250  1
  Zr  Zr144  1  0.678390  0.055949  0.083846  1
  Zr  Zr145  1  0.678390  0.055949  0.416655  1
  Zr  Zr146  1  0.678018  0.055830  0.750250  1
  Zr  Zr147  1  0.511355  0.222441  0.083616  1
  Zr  Zr148  1  0.511355  0.222441  0.416885  1
  Zr  Zr149  1  0.511304  0.222440  0.750250  1
  Zr  Zr150  1  0.344588  0.389085  0.083589  1
  Zr  Zr151  1  0.344588  0.389085  0.416912  1
  Zr  Zr152  1  0.344589  0.389081  0.750250  1
  Zr  Zr153  1  0.177893  0.555744  0.083596  1
  Zr  Zr154  1  0.177893  0.555744  0.416905  1
  Zr  Zr155  1  0.177899  0.555753  0.750250  1
  Zr  Zr156  1  0.011241  0.722528  0.083616  1
  Zr  Zr157  1  0.011241  0.722528  0.416885  1
  Zr  Zr158  1  0.011242  0.722491  0.750250  1
  Zr  Zr159  1  0.844812  0.889528  0.083855  1
  Zr  Zr160  1  0.844812  0.889528  0.416646  1
  Zr  Zr161  1  0.844618  0.889245  0.750250  1
  Zr  Zr162  1  0.879013  0.056579  0.086330  1
  Zr  Zr163  1  0.879013  0.056579  0.414171  1
  Zr  Zr164  1  0.878107  0.055936  0.750250  1
  Zr  Zr165  1  0.711769  0.222210  0.083770  1
  Zr  Zr166  1  0.711769  0.222210  0.416731  1
  Zr  Zr167  1  0.711336  0.222414  0.750250  1
  Zr  Zr168  1  0.544707  0.389011  0.083614  1
  Zr  Zr169  1  0.544707  0.389011  0.416887  1
  Zr  Zr170  1  0.544660  0.389059  0.750250  1
  Zr  Zr171  1  0.377918  0.555784  0.083604  1
  Zr  Zr172  1  0.377918  0.555784  0.416896  1
  Zr  Zr173  1  0.377909  0.555772  0.750250  1
  Zr  Zr174  1  0.211134  0.722559  0.083618  1
  Zr  Zr175  1  0.211134  0.722559  0.416883  1
  Zr  Zr176  1  0.211182  0.722508  0.750250  1
  Zr  Zr177  1  0.044376  0.889592  0.083771  1
  Zr  Zr178  1  0.044376  0.889592  0.416730  1
  Zr  Zr179  1  0.044537  0.889197  0.750250  1
