# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.71288497
_cell_length_b   13.40163380
_cell_length_c   46.97054906
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   111.08465511
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr108
_cell_volume   5704.74854954
_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  0.557787  0.199563  0.311269  1
  Zr  Zr2  1  0.057787  0.199563  0.311269  1
  Zr  Zr3  1  0.988356  0.560252  0.296266  1
  Zr  Zr4  1  0.122817  0.829912  0.324249  1
  Zr  Zr5  1  0.488356  0.560252  0.296266  1
  Zr  Zr6  1  0.622817  0.829912  0.324249  1
  Zr  Zr7  1  0.372817  0.329912  0.324249  1
  Zr  Zr8  1  0.872817  0.329912  0.324249  1
  Zr  Zr9  1  0.807787  0.699563  0.311269  1
  Zr  Zr10  1  0.238356  0.060252  0.296266  1
  Zr  Zr11  1  0.307787  0.699563  0.311269  1
  Zr  Zr12  1  0.738356  0.060252  0.296266  1
  Zr  Zr13  1  0.266978  0.118019  0.358406  1
  Zr  Zr14  1  0.766978  0.118019  0.358406  1
  Zr  Zr15  1  0.693669  0.471544  0.338729  1
  Zr  Zr16  1  0.837674  0.759500  0.374041  1
  Zr  Zr17  1  0.193669  0.471544  0.338729  1
  Zr  Zr18  1  0.337674  0.759500  0.374041  1
  Zr  Zr19  1  0.087674  0.259500  0.374041  1
  Zr  Zr20  1  0.587674  0.259500  0.374041  1
  Zr  Zr21  1  0.516978  0.618019  0.358406  1
  Zr  Zr22  1  0.943669  0.971544  0.338729  1
  Zr  Zr23  1  0.016978  0.618019  0.358406  1
  Zr  Zr24  1  0.443669  0.971544  0.338729  1
  Zr  Zr25  1  0.977288  0.038857  0.404094  1
  Zr  Zr26  1  0.477288  0.038857  0.404094  1
  Zr  Zr27  1  0.406605  0.397496  0.387234  1
  Zr  Zr28  1  0.550232  0.684666  0.421931  1
  Zr  Zr29  1  0.906605  0.397496  0.387234  1
  Zr  Zr30  1  0.050232  0.684666  0.421931  1
  Zr  Zr31  1  0.800232  0.184666  0.421931  1
  Zr  Zr32  1  0.300232  0.184666  0.421931  1
  Zr  Zr33  1  0.227288  0.538857  0.404094  1
  Zr  Zr34  1  0.656605  0.897496  0.387234  1
  Zr  Zr35  1  0.727288  0.538857  0.404094  1
  Zr  Zr36  1  0.156605  0.897496  0.387234  1
  Zr  Zr37  1  0.689263  0.962924  0.451228  1
  Zr  Zr38  1  0.189263  0.962924  0.451228  1
  Zr  Zr39  1  0.120027  0.324352  0.437111  1
  Zr  Zr40  1  0.260830  0.606027  0.468261  1
  Zr  Zr41  1  0.620027  0.324352  0.437111  1
  Zr  Zr42  1  0.760830  0.606027  0.468261  1
  Zr  Zr43  1  0.510830  0.106027  0.468261  1
  Zr  Zr44  1  0.010830  0.106027  0.468261  1
  Zr  Zr45  1  0.939263  0.462924  0.451228  1
  Zr  Zr46  1  0.370027  0.824352  0.437111  1
  Zr  Zr47  1  0.439263  0.462924  0.451228  1
  Zr  Zr48  1  0.870027  0.824352  0.437111  1
  Zr  Zr49  1  0.402469  0.889345  0.500319  1
  Zr  Zr50  1  0.902469  0.889345  0.500319  1
  Zr  Zr51  1  0.832839  0.249994  0.485617  1
  Zr  Zr52  1  0.972098  0.528696  0.515021  1
  Zr  Zr53  1  0.332839  0.249994  0.485617  1
  Zr  Zr54  1  0.472098  0.528696  0.515021  1
  Zr  Zr55  1  0.222098  0.028696  0.515021  1
  Zr  Zr56  1  0.722098  0.028696  0.515021  1
  Zr  Zr57  1  0.652469  0.389345  0.500319  1
  Zr  Zr58  1  0.082839  0.749994  0.485617  1
  Zr  Zr59  1  0.152469  0.389345  0.500319  1
  Zr  Zr60  1  0.582839  0.749994  0.485617  1
  Zr  Zr61  1  0.115674  0.815765  0.549411  1
  Zr  Zr62  1  0.615674  0.815765  0.549411  1
  Zr  Zr63  1  0.544107  0.172662  0.532378  1
  Zr  Zr64  1  0.684910  0.454338  0.563528  1
  Zr  Zr65  1  0.044107  0.172662  0.532378  1
  Zr  Zr66  1  0.184910  0.454338  0.563528  1
  Zr  Zr67  1  0.934910  0.954338  0.563528  1
  Zr  Zr68  1  0.434910  0.954338  0.563528  1
  Zr  Zr69  1  0.365674  0.315765  0.549411  1
  Zr  Zr70  1  0.794107  0.672662  0.532378  1
  Zr  Zr71  1  0.865674  0.315765  0.549411  1
  Zr  Zr72  1  0.294107  0.672662  0.532378  1
  Zr  Zr73  1  0.827649  0.739832  0.596544  1
  Zr  Zr74  1  0.327649  0.739832  0.596544  1
  Zr  Zr75  1  0.254705  0.094024  0.578707  1
  Zr  Zr76  1  0.398332  0.381194  0.613405  1
  Zr  Zr77  1  0.754705  0.094024  0.578707  1
  Zr  Zr78  1  0.898332  0.381194  0.613405  1
  Zr  Zr79  1  0.648332  0.881194  0.613405  1
  Zr  Zr80  1  0.148332  0.881194  0.613405  1
  Zr  Zr81  1  0.077649  0.239832  0.596544  1
  Zr  Zr82  1  0.504705  0.594024  0.578707  1
  Zr  Zr83  1  0.577649  0.239832  0.596544  1
  Zr  Zr84  1  0.004705  0.594024  0.578707  1
  Zr  Zr85  1  0.537959  0.660670  0.642233  1
  Zr  Zr86  1  0.037959  0.660670  0.642233  1
  Zr  Zr87  1  0.967263  0.019189  0.626598  1
  Zr  Zr88  1  0.111268  0.307145  0.661910  1
  Zr  Zr89  1  0.467263  0.019189  0.626598  1
  Zr  Zr90  1  0.611268  0.307145  0.661910  1
  Zr  Zr91  1  0.361268  0.807145  0.661910  1
  Zr  Zr92  1  0.861268  0.807145  0.661910  1
  Zr  Zr93  1  0.787959  0.160670  0.642233  1
  Zr  Zr94  1  0.217263  0.519189  0.626598  1
  Zr  Zr95  1  0.287959  0.160670  0.642233  1
  Zr  Zr96  1  0.717263  0.519189  0.626598  1
  Zr  Zr97  1  0.247150  0.579127  0.689370  1
  Zr  Zr98  1  0.747150  0.579127  0.689370  1
  Zr  Zr99  1  0.682120  0.948778  0.676390  1
  Zr  Zr100  1  0.816581  0.218437  0.704373  1
  Zr  Zr101  1  0.182120  0.948778  0.676390  1
  Zr  Zr102  1  0.316581  0.218437  0.704373  1
  Zr  Zr103  1  0.066581  0.718437  0.704373  1
  Zr  Zr104  1  0.566581  0.718437  0.704373  1
  Zr  Zr105  1  0.497150  0.079127  0.689370  1
  Zr  Zr106  1  0.932120  0.448778  0.676390  1
  Zr  Zr107  1  0.997150  0.079127  0.689370  1
  Zr  Zr108  1  0.432120  0.448778  0.676390  1
