# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.64175679
_cell_length_b   14.06500579
_cell_length_c   47.27626194
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr216
_cell_volume   11065.7847011
_cell_formula_units_Z   216
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  0.116065  0.922535  0.304593  1
  Zr  Zr2  1  0.282546  0.999832  0.283596  1
  Zr  Zr3  1  0.115879  0.499832  0.283596  1
  Zr  Zr4  1  0.449398  0.922535  0.304593  1
  Zr  Zr5  1  0.615879  0.999832  0.283596  1
  Zr  Zr6  1  0.282732  0.422535  0.304593  1
  Zr  Zr7  1  0.449213  0.499832  0.283596  1
  Zr  Zr8  1  0.782732  0.922535  0.304593  1
  Zr  Zr9  1  0.949213  0.999832  0.283596  1
  Zr  Zr10  1  0.616065  0.422535  0.304593  1
  Zr  Zr11  1  0.782546  0.499832  0.283596  1
  Zr  Zr12  1  0.949398  0.422535  0.304593  1
  Zr  Zr13  1  0.062325  0.710633  0.294157  1
  Zr  Zr14  1  0.229469  0.633260  0.316101  1
  Zr  Zr15  1  0.062802  0.133260  0.316101  1
  Zr  Zr16  1  0.395658  0.710633  0.294157  1
  Zr  Zr17  1  0.562802  0.633260  0.316101  1
  Zr  Zr18  1  0.228991  0.210633  0.294157  1
  Zr  Zr19  1  0.396136  0.133260  0.316101  1
  Zr  Zr20  1  0.728991  0.710633  0.294157  1
  Zr  Zr21  1  0.896136  0.633260  0.316101  1
  Zr  Zr22  1  0.562325  0.210633  0.294157  1
  Zr  Zr23  1  0.729469  0.133260  0.316101  1
  Zr  Zr24  1  0.895658  0.210633  0.294157  1
  Zr  Zr25  1  0.115294  0.766022  0.354326  1
  Zr  Zr26  1  0.281424  0.843083  0.328586  1
  Zr  Zr27  1  0.114757  0.343083  0.328586  1
  Zr  Zr28  1  0.448628  0.766022  0.354326  1
  Zr  Zr29  1  0.614757  0.843083  0.328586  1
  Zr  Zr30  1  0.281961  0.266022  0.354326  1
  Zr  Zr31  1  0.448091  0.343083  0.328586  1
  Zr  Zr32  1  0.781961  0.766022  0.354326  1
  Zr  Zr33  1  0.948091  0.843083  0.328586  1
  Zr  Zr34  1  0.615294  0.266022  0.354326  1
  Zr  Zr35  1  0.781424  0.343083  0.328586  1
  Zr  Zr36  1  0.948628  0.266022  0.354326  1
  Zr  Zr37  1  0.061713  0.555782  0.342337  1
  Zr  Zr38  1  0.227901  0.476779  0.366483  1
  Zr  Zr39  1  0.061234  0.976779  0.366483  1
  Zr  Zr40  1  0.395046  0.555782  0.342337  1
  Zr  Zr41  1  0.561234  0.476779  0.366483  1
  Zr  Zr42  1  0.228380  0.055782  0.342337  1
  Zr  Zr43  1  0.394568  0.976779  0.366483  1
  Zr  Zr44  1  0.728380  0.555782  0.342337  1
  Zr  Zr45  1  0.894568  0.476779  0.366483  1
  Zr  Zr46  1  0.561713  0.055782  0.342337  1
  Zr  Zr47  1  0.727901  0.976779  0.366483  1
  Zr  Zr48  1  0.895046  0.055782  0.342337  1
  Zr  Zr49  1  0.115841  0.610274  0.404709  1
  Zr  Zr50  1  0.281769  0.688210  0.379224  1
  Zr  Zr51  1  0.115103  0.188210  0.379224  1
  Zr  Zr52  1  0.449175  0.610274  0.404709  1
  Zr  Zr53  1  0.615103  0.688210  0.379224  1
  Zr  Zr54  1  0.282508  0.110274  0.404709  1
  Zr  Zr55  1  0.448436  0.188210  0.379224  1
  Zr  Zr56  1  0.782508  0.610274  0.404709  1
  Zr  Zr57  1  0.948436  0.688210  0.379224  1
  Zr  Zr58  1  0.615841  0.110274  0.404709  1
  Zr  Zr59  1  0.781769  0.188210  0.379224  1
  Zr  Zr60  1  0.949175  0.110274  0.404709  1
  Zr  Zr61  1  0.061015  0.399119  0.391895  1
  Zr  Zr62  1  0.227384  0.321199  0.416976  1
  Zr  Zr63  1  0.060718  0.821199  0.416976  1
  Zr  Zr64  1  0.394348  0.399119  0.391895  1
  Zr  Zr65  1  0.560718  0.321199  0.416976  1
  Zr  Zr66  1  0.227681  0.899119  0.391895  1
  Zr  Zr67  1  0.394051  0.821199  0.416976  1
  Zr  Zr68  1  0.727681  0.399119  0.391895  1
  Zr  Zr69  1  0.894051  0.321199  0.416976  1
  Zr  Zr70  1  0.561015  0.899119  0.391895  1
  Zr  Zr71  1  0.727384  0.821199  0.416976  1
  Zr  Zr72  1  0.894348  0.899119  0.391895  1
  Zr  Zr73  1  0.115650  0.454050  0.454782  1
  Zr  Zr74  1  0.282334  0.532070  0.429539  1
  Zr  Zr75  1  0.115667  0.032070  0.429539  1
  Zr  Zr76  1  0.448983  0.454050  0.454782  1
  Zr  Zr77  1  0.615667  0.532070  0.429539  1
  Zr  Zr78  1  0.282316  0.954050  0.454782  1
  Zr  Zr79  1  0.449000  0.032070  0.429539  1
  Zr  Zr80  1  0.782316  0.454050  0.454782  1
  Zr  Zr81  1  0.949000  0.532070  0.429539  1
  Zr  Zr82  1  0.615650  0.954050  0.454782  1
  Zr  Zr83  1  0.782334  0.032070  0.429539  1
  Zr  Zr84  1  0.948983  0.954050  0.454782  1
  Zr  Zr85  1  0.060899  0.243226  0.442216  1
  Zr  Zr86  1  0.227441  0.165100  0.467353  1
  Zr  Zr87  1  0.060774  0.665100  0.467353  1
  Zr  Zr88  1  0.394232  0.243226  0.442216  1
  Zr  Zr89  1  0.560774  0.165100  0.467353  1
  Zr  Zr90  1  0.227565  0.743226  0.442216  1
  Zr  Zr91  1  0.394107  0.665100  0.467353  1
  Zr  Zr92  1  0.727565  0.243226  0.442216  1
  Zr  Zr93  1  0.894107  0.165100  0.467353  1
  Zr  Zr94  1  0.560899  0.743226  0.442216  1
  Zr  Zr95  1  0.727441  0.665100  0.467353  1
  Zr  Zr96  1  0.894232  0.743226  0.442216  1
  Zr  Zr97  1  0.115607  0.298005  0.505070  1
  Zr  Zr98  1  0.282300  0.376031  0.479867  1
  Zr  Zr99  1  0.115634  0.876031  0.479867  1
  Zr  Zr100  1  0.448940  0.298005  0.505070  1
  Zr  Zr101  1  0.615634  0.376031  0.479867  1
  Zr  Zr102  1  0.282274  0.798005  0.505070  1
  Zr  Zr103  1  0.448967  0.876031  0.479867  1
  Zr  Zr104  1  0.782274  0.298005  0.505070  1
  Zr  Zr105  1  0.948967  0.376031  0.479867  1
  Zr  Zr106  1  0.615607  0.798005  0.505070  1
  Zr  Zr107  1  0.782300  0.876031  0.479867  1
  Zr  Zr108  1  0.948940  0.798005  0.505070  1
  Zr  Zr109  1  0.060847  0.086972  0.492431  1
  Zr  Zr110  1  0.227487  0.008946  0.517633  1
  Zr  Zr111  1  0.060821  0.508946  0.517633  1
  Zr  Zr112  1  0.394181  0.086972  0.492431  1
  Zr  Zr113  1  0.560821  0.008946  0.517633  1
  Zr  Zr114  1  0.227514  0.586972  0.492431  1
  Zr  Zr115  1  0.394154  0.508946  0.517633  1
  Zr  Zr116  1  0.727514  0.086972  0.492431  1
  Zr  Zr117  1  0.894154  0.008946  0.517633  1
  Zr  Zr118  1  0.560847  0.586972  0.492431  1
  Zr  Zr119  1  0.727487  0.508946  0.517633  1
  Zr  Zr120  1  0.894181  0.586972  0.492431  1
  Zr  Zr121  1  0.115556  0.141751  0.555284  1
  Zr  Zr122  1  0.282347  0.219877  0.530147  1
  Zr  Zr123  1  0.115680  0.719877  0.530147  1
  Zr  Zr124  1  0.448889  0.141751  0.555284  1
  Zr  Zr125  1  0.615680  0.219877  0.530147  1
  Zr  Zr126  1  0.282223  0.641751  0.555284  1
  Zr  Zr127  1  0.449014  0.719877  0.530147  1
  Zr  Zr128  1  0.782223  0.141751  0.555284  1
  Zr  Zr129  1  0.949014  0.219877  0.530147  1
  Zr  Zr130  1  0.615556  0.641751  0.555284  1
  Zr  Zr131  1  0.782347  0.719877  0.530147  1
  Zr  Zr132  1  0.948889  0.641751  0.555284  1
  Zr  Zr133  1  0.060805  0.930927  0.542718  1
  Zr  Zr134  1  0.227454  0.852907  0.567961  1
  Zr  Zr135  1  0.060788  0.352907  0.567961  1
  Zr  Zr136  1  0.394138  0.930927  0.542718  1
  Zr  Zr137  1  0.560788  0.852907  0.567961  1
  Zr  Zr138  1  0.227471  0.430927  0.542718  1
  Zr  Zr139  1  0.394121  0.352907  0.567961  1
  Zr  Zr140  1  0.727471  0.930927  0.542718  1
  Zr  Zr141  1  0.894121  0.852907  0.567961  1
  Zr  Zr142  1  0.560805  0.430927  0.542718  1
  Zr  Zr143  1  0.727454  0.352907  0.567961  1
  Zr  Zr144  1  0.894138  0.430927  0.542718  1
  Zr  Zr145  1  0.115440  0.985858  0.605605  1
  Zr  Zr146  1  0.282404  0.063778  0.580524  1
  Zr  Zr147  1  0.115737  0.563778  0.580524  1
  Zr  Zr148  1  0.448773  0.985858  0.605605  1
  Zr  Zr149  1  0.615737  0.063778  0.580524  1
  Zr  Zr150  1  0.282107  0.485858  0.605605  1
  Zr  Zr151  1  0.449070  0.563778  0.580524  1
  Zr  Zr152  1  0.782107  0.985858  0.605605  1
  Zr  Zr153  1  0.949070  0.063778  0.580524  1
  Zr  Zr154  1  0.615440  0.485858  0.605605  1
  Zr  Zr155  1  0.782404  0.563778  0.580524  1
  Zr  Zr156  1  0.948773  0.485858  0.605605  1
  Zr  Zr157  1  0.060613  0.774703  0.592791  1
  Zr  Zr158  1  0.228019  0.696767  0.618276  1
  Zr  Zr159  1  0.061352  0.196767  0.618276  1
  Zr  Zr160  1  0.393947  0.774703  0.592791  1
  Zr  Zr161  1  0.561352  0.696767  0.618276  1
  Zr  Zr162  1  0.227280  0.274703  0.592791  1
  Zr  Zr163  1  0.394685  0.196767  0.618276  1
  Zr  Zr164  1  0.727280  0.774703  0.592791  1
  Zr  Zr165  1  0.894685  0.696767  0.618276  1
  Zr  Zr166  1  0.560613  0.274703  0.592791  1
  Zr  Zr167  1  0.728019  0.196767  0.618276  1
  Zr  Zr168  1  0.893947  0.274703  0.592791  1
  Zr  Zr169  1  0.114742  0.829194  0.655163  1
  Zr  Zr170  1  0.281887  0.908198  0.631017  1
  Zr  Zr171  1  0.115220  0.408198  0.631017  1
  Zr  Zr172  1  0.448075  0.829194  0.655163  1
  Zr  Zr173  1  0.615220  0.908198  0.631017  1
  Zr  Zr174  1  0.281408  0.329194  0.655163  1
  Zr  Zr175  1  0.448553  0.408198  0.631017  1
  Zr  Zr176  1  0.781408  0.829194  0.655163  1
  Zr  Zr177  1  0.948553  0.908198  0.631017  1
  Zr  Zr178  1  0.614742  0.329194  0.655163  1
  Zr  Zr179  1  0.781887  0.408198  0.631017  1
  Zr  Zr180  1  0.948075  0.329194  0.655163  1
  Zr  Zr181  1  0.061160  0.618955  0.643174  1
  Zr  Zr182  1  0.228364  0.541894  0.668914  1
  Zr  Zr183  1  0.061697  0.041894  0.668914  1
  Zr  Zr184  1  0.394494  0.618955  0.643174  1
  Zr  Zr185  1  0.561697  0.541894  0.668914  1
  Zr  Zr186  1  0.227827  0.118955  0.643174  1
  Zr  Zr187  1  0.395030  0.041894  0.668914  1
  Zr  Zr188  1  0.727827  0.618955  0.643174  1
  Zr  Zr189  1  0.895030  0.541894  0.668914  1
  Zr  Zr190  1  0.561160  0.118955  0.643174  1
  Zr  Zr191  1  0.728364  0.041894  0.668914  1
  Zr  Zr192  1  0.894494  0.118955  0.643174  1
  Zr  Zr193  1  0.114130  0.674344  0.703343  1
  Zr  Zr194  1  0.280319  0.751717  0.681399  1
  Zr  Zr195  1  0.113652  0.251717  0.681399  1
  Zr  Zr196  1  0.447463  0.674344  0.703343  1
  Zr  Zr197  1  0.613652  0.751717  0.681399  1
  Zr  Zr198  1  0.280797  0.174344  0.703343  1
  Zr  Zr199  1  0.446986  0.251717  0.681399  1
  Zr  Zr200  1  0.780797  0.674344  0.703343  1
  Zr  Zr201  1  0.946986  0.751717  0.681399  1
  Zr  Zr202  1  0.614130  0.174344  0.703343  1
  Zr  Zr203  1  0.780319  0.251717  0.681399  1
  Zr  Zr204  1  0.947463  0.174344  0.703343  1
  Zr  Zr205  1  0.060389  0.462442  0.692907  1
  Zr  Zr206  1  0.227242  0.385145  0.713904  1
  Zr  Zr207  1  0.060575  0.885145  0.713904  1
  Zr  Zr208  1  0.393723  0.462442  0.692907  1
  Zr  Zr209  1  0.560575  0.385145  0.713904  1
  Zr  Zr210  1  0.227056  0.962442  0.692907  1
  Zr  Zr211  1  0.393909  0.885145  0.713904  1
  Zr  Zr212  1  0.727056  0.462442  0.692907  1
  Zr  Zr213  1  0.893909  0.385145  0.713904  1
  Zr  Zr214  1  0.560389  0.962442  0.692907  1
  Zr  Zr215  1  0.727242  0.885145  0.713904  1
  Zr  Zr216  1  0.893723  0.962442  0.692907  1
