# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.45416621
_cell_length_b   15.72533230
_cell_length_c   50.01256140
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.21174293
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr126
_cell_volume   6643.94536993
_cell_formula_units_Z   126
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  0.565691  0.386252  0.308112  1
  Zr  Zr2  1  0.548155  0.067467  0.290968  1
  Zr  Zr3  1  0.587696  0.706706  0.328375  1
  Zr  Zr4  1  0.899024  0.052919  0.308112  1
  Zr  Zr5  1  0.881488  0.734133  0.290968  1
  Zr  Zr6  1  0.232358  0.719585  0.308112  1
  Zr  Zr7  1  0.921029  0.373373  0.328375  1
  Zr  Zr8  1  0.214822  0.400800  0.290968  1
  Zr  Zr9  1  0.254363  0.040039  0.328375  1
  Zr  Zr10  1  0.485830  0.207109  0.331573  1
  Zr  Zr11  1  0.466788  0.884012  0.311171  1
  Zr  Zr12  1  0.444036  0.563671  0.293090  1
  Zr  Zr13  1  0.819163  0.873776  0.331573  1
  Zr  Zr14  1  0.800121  0.550679  0.311171  1
  Zr  Zr15  1  0.152497  0.540443  0.331573  1
  Zr  Zr16  1  0.777370  0.230337  0.293090  1
  Zr  Zr17  1  0.133455  0.217346  0.311171  1
  Zr  Zr18  1  0.110703  0.897004  0.293090  1
  Zr  Zr19  1  0.636124  0.346530  0.370289  1
  Zr  Zr20  1  0.610491  0.027521  0.350006  1
  Zr  Zr21  1  0.658830  0.666301  0.391452  1
  Zr  Zr22  1  0.969457  0.013196  0.370289  1
  Zr  Zr23  1  0.943824  0.694188  0.350006  1
  Zr  Zr24  1  0.302790  0.679863  0.370289  1
  Zr  Zr25  1  0.992163  0.332968  0.391452  1
  Zr  Zr26  1  0.277157  0.360855  0.350006  1
  Zr  Zr27  1  0.325496  0.999634  0.391452  1
  Zr  Zr28  1  0.554582  0.164780  0.394673  1
  Zr  Zr29  1  0.532187  0.844348  0.373352  1
  Zr  Zr30  1  0.510515  0.524284  0.352548  1
  Zr  Zr31  1  0.887915  0.831447  0.394673  1
  Zr  Zr32  1  0.865521  0.511015  0.373352  1
  Zr  Zr33  1  0.221248  0.498113  0.394673  1
  Zr  Zr34  1  0.843848  0.190950  0.352548  1
  Zr  Zr35  1  0.198854  0.177681  0.373352  1
  Zr  Zr36  1  0.177181  0.857617  0.352548  1
  Zr  Zr37  1  0.705092  0.306169  0.433215  1
  Zr  Zr38  1  0.682093  0.986344  0.412357  1
  Zr  Zr39  1  0.727914  0.625981  0.454184  1
  Zr  Zr40  1  0.038426  0.972836  0.433215  1
  Zr  Zr41  1  0.015426  0.653011  0.412357  1
  Zr  Zr42  1  0.371759  0.639502  0.433215  1
  Zr  Zr43  1  0.061247  0.292647  0.454184  1
  Zr  Zr44  1  0.348760  0.319678  0.412357  1
  Zr  Zr45  1  0.394580  0.959314  0.454184  1
  Zr  Zr46  1  0.623280  0.123969  0.457415  1
  Zr  Zr47  1  0.600294  0.804112  0.436418  1
  Zr  Zr48  1  0.577682  0.484111  0.415465  1
  Zr  Zr49  1  0.956613  0.790635  0.457415  1
  Zr  Zr50  1  0.933628  0.470778  0.436418  1
  Zr  Zr51  1  0.289947  0.457302  0.457415  1
  Zr  Zr52  1  0.911015  0.150778  0.415465  1
  Zr  Zr53  1  0.266961  0.137445  0.436418  1
  Zr  Zr54  1  0.244349  0.817445  0.415465  1
  Zr  Zr55  1  0.773779  0.265731  0.496056  1
  Zr  Zr56  1  0.750850  0.945862  0.475118  1
  Zr  Zr57  1  0.796628  0.585586  0.517000  1
  Zr  Zr58  1  0.107112  0.932397  0.496056  1
  Zr  Zr59  1  0.084183  0.612529  0.475118  1
  Zr  Zr60  1  0.440445  0.599064  0.496056  1
  Zr  Zr61  1  0.129962  0.252252  0.517000  1
  Zr  Zr62  1  0.417517  0.279196  0.475118  1
  Zr  Zr63  1  0.463295  0.918919  0.517000  1
  Zr  Zr64  1  0.691927  0.083509  0.520207  1
  Zr  Zr65  1  0.668998  0.763641  0.499269  1
  Zr  Zr66  1  0.646149  0.443786  0.478325  1
  Zr  Zr67  1  0.025261  0.750176  0.520207  1
  Zr  Zr68  1  1.002332  0.430308  0.499269  1
  Zr  Zr69  1  0.358594  0.416843  0.520207  1
  Zr  Zr70  1  0.979482  0.110453  0.478325  1
  Zr  Zr71  1  0.335665  0.096975  0.499269  1
  Zr  Zr72  1  0.312815  0.777119  0.478325  1
  Zr  Zr73  1  0.842483  0.225260  0.558907  1
  Zr  Zr74  1  0.819497  0.905403  0.537910  1
  Zr  Zr75  1  0.865095  0.545260  0.579860  1
  Zr  Zr76  1  0.175816  0.891927  0.558907  1
  Zr  Zr77  1  0.152831  0.572070  0.537910  1
  Zr  Zr78  1  0.509150  0.558594  0.558907  1
  Zr  Zr79  1  0.198428  0.211927  0.579860  1
  Zr  Zr80  1  0.486164  0.238736  0.537910  1
  Zr  Zr81  1  0.531762  0.878594  0.579860  1
  Zr  Zr82  1  0.760684  0.043028  0.582968  1
  Zr  Zr83  1  0.737685  0.723203  0.562110  1
  Zr  Zr84  1  0.714864  0.403391  0.541141  1
  Zr  Zr85  1  0.094017  0.709694  0.582968  1
  Zr  Zr86  1  0.071018  0.389869  0.562110  1
  Zr  Zr87  1  0.427351  0.376361  0.582968  1
  Zr  Zr88  1  0.048197  0.070058  0.541141  1
  Zr  Zr89  1  0.404352  0.056536  0.562110  1
  Zr  Zr90  1  0.381530  0.736724  0.541141  1
  Zr  Zr91  1  0.910590  0.185024  0.621973  1
  Zr  Zr92  1  0.888195  0.864592  0.600652  1
  Zr  Zr93  1  0.932263  0.505088  0.642777  1
  Zr  Zr94  1  0.243923  0.851690  0.621973  1
  Zr  Zr95  1  0.221529  0.531258  0.600652  1
  Zr  Zr96  1  0.577257  0.518357  0.621973  1
  Zr  Zr97  1  0.265596  0.171755  0.642777  1
  Zr  Zr98  1  0.554862  0.197925  0.600652  1
  Zr  Zr99  1  0.598929  0.838421  0.642777  1
  Zr  Zr100  1  0.832287  1.001850  0.645320  1
  Zr  Zr101  1  0.806653  0.682842  0.625036  1
  Zr  Zr102  1  0.783948  0.363071  0.603873  1
  Zr  Zr103  1  0.165620  0.668517  0.645320  1
  Zr  Zr104  1  0.139987  0.349509  0.625036  1
  Zr  Zr105  1  0.498953  0.335184  0.645320  1
  Zr  Zr106  1  0.117281  0.029738  0.603873  1
  Zr  Zr107  1  0.473320  0.016175  0.625036  1
  Zr  Zr108  1  0.450614  0.696404  0.603873  1
  Zr  Zr109  1  0.975989  0.145359  0.684154  1
  Zr  Zr110  1  0.956947  0.822262  0.663752  1
  Zr  Zr111  1  0.998741  0.465701  0.702235  1
  Zr  Zr112  1  0.309323  0.812026  0.684154  1
  Zr  Zr113  1  0.290280  0.488929  0.663752  1
  Zr  Zr114  1  0.642656  0.478693  0.684154  1
  Zr  Zr115  1  0.332074  0.132368  0.702235  1
  Zr  Zr116  1  0.623614  0.155596  0.663752  1
  Zr  Zr117  1  0.665407  0.799034  0.702235  1
  Zr  Zr118  1  0.894622  0.961905  0.704357  1
  Zr  Zr119  1  0.877086  0.643120  0.687213  1
  Zr  Zr120  1  0.855081  0.322666  0.666950  1
  Zr  Zr121  1  0.227956  0.628572  0.704357  1
  Zr  Zr122  1  0.210420  0.309786  0.687213  1
  Zr  Zr123  1  0.561289  0.295239  0.704357  1
  Zr  Zr124  1  0.188414  0.989332  0.666950  1
  Zr  Zr125  1  0.543753  0.976453  0.687213  1
  Zr  Zr126  1  0.521748  0.655999  0.666950  1
