# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.32735168
_cell_length_b   14.31276699
_cell_length_c   49.73998004
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082952
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr180
_cell_volume   10148.7540157
_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  0.005667  0.507013  0.303387  1
  Zr  Zr2  1  0.339000  0.173680  0.303387  1
  Zr  Zr3  1  0.308275  0.476109  0.329667  1
  Zr  Zr4  1  0.672333  0.840347  0.303387  1
  Zr  Zr5  1  0.641609  0.142775  0.329667  1
  Zr  Zr6  1  0.611519  0.446026  0.358108  1
  Zr  Zr7  1  0.974942  0.809442  0.329667  1
  Zr  Zr8  1  0.944852  0.112692  0.358108  1
  Zr  Zr9  1  0.278185  0.779359  0.358108  1
  Zr  Zr10  1  0.172333  0.340347  0.303387  1
  Zr  Zr11  1  0.505667  0.007013  0.303387  1
  Zr  Zr12  1  0.474942  0.309442  0.329667  1
  Zr  Zr13  1  0.839000  0.673680  0.303387  1
  Zr  Zr14  1  0.808275  0.976109  0.329667  1
  Zr  Zr15  1  0.778185  0.279359  0.358108  1
  Zr  Zr16  1  0.141609  0.642775  0.329667  1
  Zr  Zr17  1  0.111519  0.946026  0.358108  1
  Zr  Zr18  1  0.444852  0.612692  0.358108  1
  Zr  Zr19  1  0.974942  0.309442  0.329667  1
  Zr  Zr20  1  0.308275  0.976109  0.329667  1
  Zr  Zr21  1  0.278185  0.279359  0.358108  1
  Zr  Zr22  1  0.641609  0.642775  0.329667  1
  Zr  Zr23  1  0.611519  0.946026  0.358108  1
  Zr  Zr24  1  0.672333  0.340347  0.303387  1
  Zr  Zr25  1  0.944852  0.612692  0.358108  1
  Zr  Zr26  1  0.005667  0.007013  0.303387  1
  Zr  Zr27  1  0.339000  0.673680  0.303387  1
  Zr  Zr28  1  0.111519  0.446026  0.358108  1
  Zr  Zr29  1  0.444852  0.112692  0.358108  1
  Zr  Zr30  1  0.505667  0.507013  0.303387  1
  Zr  Zr31  1  0.778185  0.779359  0.358108  1
  Zr  Zr32  1  0.839000  0.173680  0.303387  1
  Zr  Zr33  1  0.808275  0.476109  0.329667  1
  Zr  Zr34  1  0.172333  0.840347  0.303387  1
  Zr  Zr35  1  0.141609  0.142775  0.329667  1
  Zr  Zr36  1  0.474942  0.809442  0.329667  1
  Zr  Zr37  1  0.914061  0.415148  0.385821  1
  Zr  Zr38  1  0.247394  0.081815  0.385821  1
  Zr  Zr39  1  0.216524  0.384230  0.413708  1
  Zr  Zr40  1  0.580727  0.748481  0.385821  1
  Zr  Zr41  1  0.549858  0.050896  0.413708  1
  Zr  Zr42  1  0.518939  0.353247  0.441523  1
  Zr  Zr43  1  0.883191  0.717563  0.413708  1
  Zr  Zr44  1  0.852273  0.019914  0.441523  1
  Zr  Zr45  1  0.185606  0.686580  0.441523  1
  Zr  Zr46  1  0.080727  0.248481  0.385821  1
  Zr  Zr47  1  0.414061  0.915148  0.385821  1
  Zr  Zr48  1  0.383191  0.217563  0.413708  1
  Zr  Zr49  1  0.747394  0.581815  0.385821  1
  Zr  Zr50  1  0.716524  0.884230  0.413708  1
  Zr  Zr51  1  0.685606  0.186580  0.441523  1
  Zr  Zr52  1  0.049858  0.550896  0.413708  1
  Zr  Zr53  1  0.018939  0.853247  0.441523  1
  Zr  Zr54  1  0.352273  0.519914  0.441523  1
  Zr  Zr55  1  0.883191  0.217563  0.413708  1
  Zr  Zr56  1  0.216524  0.884230  0.413708  1
  Zr  Zr57  1  0.185606  0.186580  0.441523  1
  Zr  Zr58  1  0.549858  0.550896  0.413708  1
  Zr  Zr59  1  0.518939  0.853247  0.441523  1
  Zr  Zr60  1  0.580727  0.248481  0.385821  1
  Zr  Zr61  1  0.852273  0.519914  0.441523  1
  Zr  Zr62  1  0.914061  0.915148  0.385821  1
  Zr  Zr63  1  0.247394  0.581815  0.385821  1
  Zr  Zr64  1  0.018939  0.353247  0.441523  1
  Zr  Zr65  1  0.352273  0.019914  0.441523  1
  Zr  Zr66  1  0.414061  0.415148  0.385821  1
  Zr  Zr67  1  0.685606  0.686580  0.441523  1
  Zr  Zr68  1  0.747394  0.081815  0.385821  1
  Zr  Zr69  1  0.716524  0.384230  0.413708  1
  Zr  Zr70  1  0.080727  0.748481  0.385821  1
  Zr  Zr71  1  0.049858  0.050896  0.413708  1
  Zr  Zr72  1  0.383191  0.717563  0.413708  1
  Zr  Zr73  1  0.821367  0.322283  0.469394  1
  Zr  Zr74  1  0.154701  0.988950  0.469394  1
  Zr  Zr75  1  0.123788  0.291310  0.497238  1
  Zr  Zr76  1  0.488034  0.655616  0.469394  1
  Zr  Zr77  1  0.457122  0.957977  0.497238  1
  Zr  Zr78  1  0.426210  0.260338  0.525082  1
  Zr  Zr79  1  0.790455  0.624644  0.497238  1
  Zr  Zr80  1  0.759543  0.927004  0.525082  1
  Zr  Zr81  1  0.092876  0.593671  0.525082  1
  Zr  Zr82  1  0.988034  0.155616  0.469394  1
  Zr  Zr83  1  0.321367  0.822283  0.469394  1
  Zr  Zr84  1  0.290455  0.124644  0.497238  1
  Zr  Zr85  1  0.654701  0.488950  0.469394  1
  Zr  Zr86  1  0.623788  0.791310  0.497238  1
  Zr  Zr87  1  0.592876  0.093671  0.525082  1
  Zr  Zr88  1  0.957122  0.457977  0.497238  1
  Zr  Zr89  1  0.926210  0.760338  0.525082  1
  Zr  Zr90  1  0.259543  0.427004  0.525082  1
  Zr  Zr91  1  0.790455  0.124644  0.497238  1
  Zr  Zr92  1  0.123788  0.791310  0.497238  1
  Zr  Zr93  1  0.092876  0.093671  0.525082  1
  Zr  Zr94  1  0.457122  0.457977  0.497238  1
  Zr  Zr95  1  0.426210  0.760338  0.525082  1
  Zr  Zr96  1  0.488034  0.155616  0.469394  1
  Zr  Zr97  1  0.759543  0.427004  0.525082  1
  Zr  Zr98  1  0.821367  0.822283  0.469394  1
  Zr  Zr99  1  0.154701  0.488950  0.469394  1
  Zr  Zr100  1  0.926210  0.260338  0.525082  1
  Zr  Zr101  1  0.259543  0.927004  0.525082  1
  Zr  Zr102  1  0.321367  0.322283  0.469394  1
  Zr  Zr103  1  0.592876  0.593671  0.525082  1
  Zr  Zr104  1  0.654701  0.988950  0.469394  1
  Zr  Zr105  1  0.623788  0.291310  0.497238  1
  Zr  Zr106  1  0.988034  0.655616  0.469394  1
  Zr  Zr107  1  0.957122  0.957977  0.497238  1
  Zr  Zr108  1  0.290455  0.624644  0.497238  1
  Zr  Zr109  1  0.728638  0.229374  0.552954  1
  Zr  Zr110  1  0.061971  0.896041  0.552954  1
  Zr  Zr111  1  0.031053  0.198391  0.580769  1
  Zr  Zr112  1  0.395304  0.562707  0.552954  1
  Zr  Zr113  1  0.364386  0.865058  0.580769  1
  Zr  Zr114  1  0.333516  0.167473  0.608656  1
  Zr  Zr115  1  0.697719  0.531725  0.580769  1
  Zr  Zr116  1  0.666850  0.834140  0.608656  1
  Zr  Zr117  1  1.000183  0.500806  0.608656  1
  Zr  Zr118  1  0.895304  0.062707  0.552954  1
  Zr  Zr119  1  0.228638  0.729374  0.552954  1
  Zr  Zr120  1  0.197719  0.031725  0.580769  1
  Zr  Zr121  1  0.561971  0.396041  0.552954  1
  Zr  Zr122  1  0.531053  0.698391  0.580769  1
  Zr  Zr123  1  0.500183  1.000806  0.608656  1
  Zr  Zr124  1  0.864386  0.365058  0.580769  1
  Zr  Zr125  1  0.833516  0.667473  0.608656  1
  Zr  Zr126  1  0.166850  0.334140  0.608656  1
  Zr  Zr127  1  0.697719  0.031725  0.580769  1
  Zr  Zr128  1  0.031053  0.698391  0.580769  1
  Zr  Zr129  1  1.000183  1.000806  0.608656  1
  Zr  Zr130  1  0.364386  0.365058  0.580769  1
  Zr  Zr131  1  0.333516  0.667473  0.608656  1
  Zr  Zr132  1  0.395304  0.062707  0.552954  1
  Zr  Zr133  1  0.666850  0.334140  0.608656  1
  Zr  Zr134  1  0.728638  0.729374  0.552954  1
  Zr  Zr135  1  0.061971  0.396041  0.552954  1
  Zr  Zr136  1  0.833516  0.167473  0.608656  1
  Zr  Zr137  1  0.166850  0.834140  0.608656  1
  Zr  Zr138  1  0.228638  0.229374  0.552954  1
  Zr  Zr139  1  0.500183  0.500806  0.608656  1
  Zr  Zr140  1  0.561971  0.896041  0.552954  1
  Zr  Zr141  1  0.531053  0.198391  0.580769  1
  Zr  Zr142  1  0.895304  0.562707  0.552954  1
  Zr  Zr143  1  0.864386  0.865058  0.580769  1
  Zr  Zr144  1  0.197719  0.531725  0.580769  1
  Zr  Zr145  1  0.636058  0.136595  0.636369  1
  Zr  Zr146  1  0.969392  0.803262  0.636369  1
  Zr  Zr147  1  0.939302  0.106512  0.664810  1
  Zr  Zr148  1  0.302725  0.469929  0.636369  1
  Zr  Zr149  1  0.272635  0.773179  0.664810  1
  Zr  Zr150  1  0.241910  0.075608  0.691090  1
  Zr  Zr151  1  0.605968  0.439846  0.664810  1
  Zr  Zr152  1  0.575244  0.742274  0.691090  1
  Zr  Zr153  1  0.908577  0.408941  0.691090  1
  Zr  Zr154  1  0.802725  0.969929  0.636369  1
  Zr  Zr155  1  0.136058  0.636595  0.636369  1
  Zr  Zr156  1  0.105968  0.939846  0.664810  1
  Zr  Zr157  1  0.469392  0.303262  0.636369  1
  Zr  Zr158  1  0.439302  0.606512  0.664810  1
  Zr  Zr159  1  0.408577  0.908941  0.691090  1
  Zr  Zr160  1  0.772635  0.273179  0.664810  1
  Zr  Zr161  1  0.741910  0.575608  0.691090  1
  Zr  Zr162  1  0.075244  0.242274  0.691090  1
  Zr  Zr163  1  0.605968  0.939846  0.664810  1
  Zr  Zr164  1  0.939302  0.606512  0.664810  1
  Zr  Zr165  1  0.908577  0.908941  0.691090  1
  Zr  Zr166  1  0.272635  0.273179  0.664810  1
  Zr  Zr167  1  0.241910  0.575608  0.691090  1
  Zr  Zr168  1  0.302725  0.969929  0.636369  1
  Zr  Zr169  1  0.575244  0.242274  0.691090  1
  Zr  Zr170  1  0.636058  0.636595  0.636369  1
  Zr  Zr171  1  0.969392  0.303262  0.636369  1
  Zr  Zr172  1  0.741910  0.075608  0.691090  1
  Zr  Zr173  1  0.075244  0.742274  0.691090  1
  Zr  Zr174  1  0.136058  0.136595  0.636369  1
  Zr  Zr175  1  0.408577  0.408941  0.691090  1
  Zr  Zr176  1  0.469392  0.803262  0.636369  1
  Zr  Zr177  1  0.439302  0.106512  0.664810  1
  Zr  Zr178  1  0.802725  0.469929  0.636369  1
  Zr  Zr179  1  0.772635  0.773179  0.664810  1
  Zr  Zr180  1  0.105968  0.439846  0.664810  1
