# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.09553458
_cell_length_b   12.78222633
_cell_length_c   45.45324485
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   66.90653073
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr108
_cell_volume   5395.42155667
_cell_formula_units_Z   108
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  0.401797  0.407083  0.297231  1
  Zr  Zr2  1  0.900136  0.401387  0.296482  1
  Zr  Zr3  1  0.484629  0.738236  0.295429  1
  Zr  Zr4  1  0.350812  0.996891  0.330155  1
  Zr  Zr5  1  0.974348  0.754805  0.298228  1
  Zr  Zr6  1  0.031816  0.141592  0.267238  1
  Zr  Zr7  1  0.234115  0.242131  0.296409  1
  Zr  Zr8  1  0.729292  0.242621  0.296411  1
  Zr  Zr9  1  0.262657  0.640390  0.267733  1
  Zr  Zr10  1  0.156331  0.903636  0.296344  1
  Zr  Zr11  1  0.801316  0.639900  0.267858  1
  Zr  Zr12  1  0.645795  0.903605  0.297037  1
  Zr  Zr13  1  0.227863  0.253765  0.365212  1
  Zr  Zr14  1  0.724897  0.253374  0.365478  1
  Zr  Zr15  1  0.273974  0.660362  0.333535  1
  Zr  Zr16  1  0.148064  0.908797  0.366703  1
  Zr  Zr17  1  0.772978  0.657972  0.333532  1
  Zr  Zr18  1  0.857086  1.000249  0.330361  1
  Zr  Zr19  1  0.024116  0.159271  0.333123  1
  Zr  Zr20  1  0.523755  0.157784  0.331241  1
  Zr  Zr21  1  0.101755  0.501754  0.327879  1
  Zr  Zr22  1  0.976069  0.752732  0.366479  1
  Zr  Zr23  1  0.604125  0.499009  0.329278  1
  Zr  Zr24  1  0.477239  0.753276  0.365829  1
  Zr  Zr25  1  0.023247  0.160286  0.401605  1
  Zr  Zr26  1  0.523005  0.160168  0.401239  1
  Zr  Zr27  1  0.100875  0.504640  0.400120  1
  Zr  Zr28  1  0.975543  0.755336  0.435980  1
  Zr  Zr29  1  0.600993  0.504386  0.400380  1
  Zr  Zr30  1  0.648825  0.910321  0.366081  1
  Zr  Zr31  1  0.850676  0.005259  0.400923  1
  Zr  Zr32  1  0.350624  0.004851  0.400707  1
  Zr  Zr33  1  0.899491  0.409335  0.366144  1
  Zr  Zr34  1  0.772712  0.659901  0.401971  1
  Zr  Zr35  1  0.397700  0.409277  0.365860  1
  Zr  Zr36  1  0.274008  0.659613  0.402007  1
  Zr  Zr37  1  0.849992  0.006318  0.470689  1
  Zr  Zr38  1  0.350100  0.006322  0.470632  1
  Zr  Zr39  1  0.898105  0.410707  0.436032  1
  Zr  Zr40  1  0.772643  0.660981  0.471161  1
  Zr  Zr41  1  0.397808  0.410523  0.435878  1
  Zr  Zr42  1  0.475394  0.755588  0.435855  1
  Zr  Zr43  1  0.647915  0.910800  0.436007  1
  Zr  Zr44  1  0.147893  0.910628  0.436271  1
  Zr  Zr45  1  0.725168  0.255774  0.435663  1
  Zr  Zr46  1  0.600207  0.505910  0.470541  1
  Zr  Zr47  1  0.225448  0.255778  0.435530  1
  Zr  Zr48  1  0.100356  0.505790  0.470527  1
  Zr  Zr49  1  0.647449  0.911549  0.505753  1
  Zr  Zr50  1  0.147577  0.911513  0.505843  1
  Zr  Zr51  1  0.724910  0.256531  0.505580  1
  Zr  Zr52  1  0.599892  0.506608  0.540505  1
  Zr  Zr53  1  0.225013  0.256473  0.505601  1
  Zr  Zr54  1  0.273014  0.660786  0.471186  1
  Zr  Zr55  1  0.474962  0.756461  0.505661  1
  Zr  Zr56  1  0.975087  0.756296  0.505638  1
  Zr  Zr57  1  0.522544  0.161297  0.470894  1
  Zr  Zr58  1  0.397628  0.411317  0.505783  1
  Zr  Zr59  1  0.022675  0.161352  0.471028  1
  Zr  Zr60  1  0.897567  0.411410  0.505837  1
  Zr  Zr61  1  0.474768  0.756899  0.575456  1
  Zr  Zr62  1  0.974875  0.756722  0.575301  1
  Zr  Zr63  1  0.522257  0.161918  0.540755  1
  Zr  Zr64  1  0.397325  0.411929  0.575702  1
  Zr  Zr65  1  0.022383  0.161942  0.540808  1
  Zr  Zr66  1  0.100047  0.506385  0.540519  1
  Zr  Zr67  1  0.272597  0.661514  0.540715  1
  Zr  Zr68  1  0.772422  0.661583  0.540702  1
  Zr  Zr69  1  0.349789  0.006907  0.540438  1
  Zr  Zr70  1  0.224770  0.256927  0.575623  1
  Zr  Zr71  1  0.849767  0.006858  0.540339  1
  Zr  Zr72  1  0.724652  0.257121  0.575394  1
  Zr  Zr73  1  0.272164  0.662299  0.610304  1
  Zr  Zr74  1  0.772119  0.662319  0.610296  1
  Zr  Zr75  1  0.349605  0.007285  0.610016  1
  Zr  Zr76  1  0.224956  0.256528  0.645857  1
  Zr  Zr77  1  0.849578  0.007282  0.609660  1
  Zr  Zr78  1  0.897308  0.411964  0.575721  1
  Zr  Zr79  1  0.099835  0.506805  0.610320  1
  Zr  Zr80  1  0.599725  0.507004  0.610291  1
  Zr  Zr81  1  0.147371  0.912111  0.575524  1
  Zr  Zr82  1  0.021810  0.162673  0.610733  1
  Zr  Zr83  1  0.647090  0.912119  0.575489  1
  Zr  Zr84  1  0.522111  0.162663  0.610705  1
  Zr  Zr85  1  0.100180  0.506301  0.680548  1
  Zr  Zr86  1  0.601470  0.503661  0.680527  1
  Zr  Zr87  1  0.148115  0.913452  0.645399  1
  Zr  Zr88  1  0.016176  0.166287  0.681421  1
  Zr  Zr89  1  0.645019  0.913430  0.645378  1
  Zr  Zr90  1  0.724198  0.258112  0.645314  1
  Zr  Zr91  1  0.897261  0.413694  0.645893  1
  Zr  Zr92  1  0.395660  0.413687  0.645879  1
  Zr  Zr93  1  0.975116  0.756321  0.645103  1
  Zr  Zr94  1  0.851176  0.004145  0.678049  1
  Zr  Zr95  1  0.475124  0.756197  0.645451  1
  Zr  Zr96  1  0.350952  0.004794  0.679916  1
  Zr  Zr97  1  0.896534  0.418512  0.714130  1
  Zr  Zr98  1  0.391795  0.418422  0.714120  1
  Zr  Zr99  1  0.972404  0.761537  0.714445  1
  Zr  Zr100  1  0.844378  0.019039  0.743921  1
  Zr  Zr101  1  0.476455  0.753593  0.713799  1
  Zr  Zr102  1  0.524054  0.166285  0.681386  1
  Zr  Zr103  1  0.725092  0.256248  0.714682  1
  Zr  Zr104  1  0.226154  0.254110  0.713833  1
  Zr  Zr105  1  0.769815  0.667848  0.680372  1
  Zr  Zr106  1  0.640945  0.918974  0.714566  1
  Zr  Zr107  1  0.268899  0.667828  0.680382  1
  Zr  Zr108  1  0.147038  0.918883  0.714572  1
