# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.31892428
_cell_length_b   10.36012966
_cell_length_c   45.86203851
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   68.41056960
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr108
_cell_volume   5442.53965062
_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  0.291275  0.572216  0.286178  1
  Zr  Zr2  1  0.543616  0.449298  0.319240  1
  Zr  Zr3  1  0.958139  0.491930  0.288718  1
  Zr  Zr4  1  0.291275  0.072216  0.286178  1
  Zr  Zr5  1  0.543616  0.949298  0.319240  1
  Zr  Zr6  1  0.958139  0.991930  0.288718  1
  Zr  Zr7  1  0.043616  0.699298  0.319240  1
  Zr  Zr8  1  0.458139  0.741930  0.288718  1
  Zr  Zr9  1  0.791275  0.822216  0.286178  1
  Zr  Zr10  1  0.043616  0.199298  0.319240  1
  Zr  Zr11  1  0.458139  0.241930  0.288718  1
  Zr  Zr12  1  0.791275  0.322216  0.286178  1
  Zr  Zr13  1  0.212691  0.363956  0.322179  1
  Zr  Zr14  1  0.464831  0.238808  0.357407  1
  Zr  Zr15  1  0.801957  0.320304  0.353355  1
  Zr  Zr16  1  0.212691  0.863956  0.322179  1
  Zr  Zr17  1  0.464831  0.738808  0.357407  1
  Zr  Zr18  1  0.801957  0.820304  0.353355  1
  Zr  Zr19  1  0.964831  0.488808  0.357407  1
  Zr  Zr20  1  0.301957  0.570304  0.353355  1
  Zr  Zr21  1  0.712691  0.613956  0.322179  1
  Zr  Zr22  1  0.964831  0.988808  0.357407  1
  Zr  Zr23  1  0.301957  0.070304  0.353355  1
  Zr  Zr24  1  0.712691  0.113956  0.322179  1
  Zr  Zr25  1  0.060626  0.191729  0.387574  1
  Zr  Zr26  1  0.323298  0.062114  0.420860  1
  Zr  Zr27  1  0.721533  0.110943  0.393203  1
  Zr  Zr28  1  0.060626  0.691729  0.387574  1
  Zr  Zr29  1  0.323298  0.562114  0.420860  1
  Zr  Zr30  1  0.721533  0.610943  0.393203  1
  Zr  Zr31  1  0.823298  0.312114  0.420860  1
  Zr  Zr32  1  0.221533  0.360943  0.393203  1
  Zr  Zr33  1  0.560626  0.441729  0.387574  1
  Zr  Zr34  1  0.823298  0.812114  0.420860  1
  Zr  Zr35  1  0.221533  0.860943  0.393203  1
  Zr  Zr36  1  0.560626  0.941729  0.387574  1
  Zr  Zr37  1  0.981162  0.982266  0.428867  1
  Zr  Zr38  1  0.242961  0.855414  0.464840  1
  Zr  Zr39  1  0.592323  0.930599  0.453504  1
  Zr  Zr40  1  0.981162  0.482266  0.428867  1
  Zr  Zr41  1  0.242961  0.355414  0.464840  1
  Zr  Zr42  1  0.592323  0.430599  0.453504  1
  Zr  Zr43  1  0.742961  0.105414  0.464840  1
  Zr  Zr44  1  0.092323  0.180599  0.453504  1
  Zr  Zr45  1  0.481162  0.232266  0.428867  1
  Zr  Zr46  1  0.742961  0.605414  0.464840  1
  Zr  Zr47  1  0.092323  0.680599  0.453504  1
  Zr  Zr48  1  0.481162  0.732266  0.428867  1
  Zr  Zr49  1  0.867181  0.799777  0.485192  1
  Zr  Zr50  1  0.144522  0.675283  0.516537  1
  Zr  Zr51  1  0.505852  0.737530  0.500864  1
  Zr  Zr52  1  0.867181  0.299777  0.485192  1
  Zr  Zr53  1  0.144522  0.175283  0.516537  1
  Zr  Zr54  1  0.505852  0.237530  0.500864  1
  Zr  Zr55  1  0.644522  0.925283  0.516537  1
  Zr  Zr56  1  0.005852  0.987530  0.500864  1
  Zr  Zr57  1  0.367181  0.049777  0.485192  1
  Zr  Zr58  1  0.644522  0.425283  0.516537  1
  Zr  Zr59  1  0.005852  0.487530  0.500864  1
  Zr  Zr60  1  0.367181  0.549777  0.485192  1
  Zr  Zr61  1  0.768742  0.619646  0.536889  1
  Zr  Zr62  1  0.030541  0.492794  0.572862  1
  Zr  Zr63  1  0.419381  0.544461  0.548225  1
  Zr  Zr64  1  0.768742  0.119646  0.536889  1
  Zr  Zr65  1  0.030541  0.992794  0.572862  1
  Zr  Zr66  1  0.419381  0.044461  0.548225  1
  Zr  Zr67  1  0.530541  0.742794  0.572862  1
  Zr  Zr68  1  0.919381  0.794461  0.548225  1
  Zr  Zr69  1  0.268742  0.869646  0.536889  1
  Zr  Zr70  1  0.530541  0.242794  0.572862  1
  Zr  Zr71  1  0.919381  0.294461  0.548225  1
  Zr  Zr72  1  0.268742  0.369646  0.536889  1
  Zr  Zr73  1  0.688406  0.412946  0.580869  1
  Zr  Zr74  1  0.951078  0.283331  0.614155  1
  Zr  Zr75  1  0.290170  0.364117  0.608525  1
  Zr  Zr76  1  0.688406  0.912946  0.580869  1
  Zr  Zr77  1  0.951078  0.783331  0.614155  1
  Zr  Zr78  1  0.290170  0.864117  0.608525  1
  Zr  Zr79  1  0.451078  0.533331  0.614155  1
  Zr  Zr80  1  0.790170  0.614117  0.608525  1
  Zr  Zr81  1  0.188406  0.662946  0.580869  1
  Zr  Zr82  1  0.451078  0.033331  0.614155  1
  Zr  Zr83  1  0.790170  0.114117  0.608525  1
  Zr  Zr84  1  0.188406  0.162946  0.580869  1
  Zr  Zr85  1  0.546872  0.236252  0.644322  1
  Zr  Zr86  1  0.799012  0.111104  0.679550  1
  Zr  Zr87  1  0.209746  0.154756  0.648373  1
  Zr  Zr88  1  0.546872  0.736252  0.644322  1
  Zr  Zr89  1  0.799012  0.611104  0.679550  1
  Zr  Zr90  1  0.209746  0.654756  0.648373  1
  Zr  Zr91  1  0.299012  0.361104  0.679550  1
  Zr  Zr92  1  0.709746  0.404756  0.648373  1
  Zr  Zr93  1  0.046872  0.486252  0.644322  1
  Zr  Zr94  1  0.299012  0.861104  0.679550  1
  Zr  Zr95  1  0.709746  0.904756  0.648373  1
  Zr  Zr96  1  0.046872  0.986252  0.644322  1
  Zr  Zr97  1  0.468087  0.025762  0.682489  1
  Zr  Zr98  1  0.720428  0.902844  0.715550  1
  Zr  Zr99  1  0.053564  0.983130  0.713011  1
  Zr  Zr100  1  0.468087  0.525762  0.682489  1
  Zr  Zr101  1  0.720428  0.402844  0.715550  1
  Zr  Zr102  1  0.053564  0.483130  0.713011  1
  Zr  Zr103  1  0.220428  0.152844  0.715550  1
  Zr  Zr104  1  0.553564  0.233130  0.713011  1
  Zr  Zr105  1  0.968087  0.275762  0.682489  1
  Zr  Zr106  1  0.220428  0.652844  0.715550  1
  Zr  Zr107  1  0.553564  0.733130  0.713011  1
  Zr  Zr108  1  0.968087  0.775762  0.682489  1
